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 1upp_1_J DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 Q N 1.613 121.448 119.800 0.059 0.000 2.230 2 Q HA 0.715 5.056 4.340 0.002 0.000 0.248 2 Q C -0.924 175.137 176.000 0.103 0.000 0.915 2 Q CA -0.998 54.852 55.803 0.078 0.000 0.900 2 Q CB 3.042 31.841 28.738 0.103 0.000 1.229 2 Q HN 0.622 nan 8.270 nan 0.000 0.439 3 V N 2.347 122.319 119.914 0.097 0.000 2.350 3 V HA 0.130 4.252 4.120 0.002 0.000 0.276 3 V C -0.376 175.820 176.094 0.169 0.000 1.028 3 V CA -0.755 61.614 62.300 0.115 0.000 0.860 3 V CB 0.658 32.518 31.823 0.063 0.000 0.990 3 V HN 0.708 nan 8.190 nan 0.000 0.453 4 W N 7.952 129.258 121.300 0.010 0.000 2.308 4 W HA 0.230 4.891 4.660 0.002 0.000 0.324 4 W C -2.146 174.378 176.519 0.007 0.000 1.387 4 W CA -1.368 55.986 57.345 0.015 0.000 1.250 4 W CB 1.141 30.617 29.460 0.027 0.000 1.257 4 W HN 0.433 nan 8.180 nan 0.000 0.554 5 P HA 0.033 nan 4.420 nan 0.000 0.271 5 P C 0.174 177.294 177.300 -0.300 0.000 1.244 5 P CA 0.026 62.899 63.100 -0.379 0.000 0.793 5 P CB 1.193 32.611 31.700 -0.470 0.000 0.984 6 I N -0.940 119.522 120.570 -0.179 0.000 3.812 6 I HA 0.157 4.328 4.170 0.002 0.000 0.292 6 I C 0.464 176.518 176.117 -0.106 0.000 1.206 6 I CA 0.482 61.721 61.300 -0.100 0.000 1.370 6 I CB 0.179 38.147 38.000 -0.053 0.000 1.328 6 I HN 0.128 nan 8.210 nan 0.000 0.453 7 L N 1.857 123.012 121.223 -0.114 0.000 2.312 7 L HA 0.296 4.638 4.340 0.002 0.000 0.281 7 L C -0.013 176.790 176.870 -0.113 0.000 1.070 7 L CA -0.522 54.261 54.840 -0.097 0.000 0.805 7 L CB 0.530 42.543 42.059 -0.077 0.000 1.174 7 L HN 0.271 nan 8.230 nan 0.000 0.434 8 N N 2.899 121.543 118.700 -0.093 0.000 2.740 8 N HA -0.199 4.542 4.740 0.002 0.000 0.248 8 N C -0.238 175.215 175.510 -0.095 0.000 1.062 8 N CA 0.690 53.692 53.050 -0.080 0.000 0.704 8 N CB -0.929 37.512 38.487 -0.076 0.000 0.968 8 N HN 0.534 nan 8.380 nan 0.000 0.547 9 L N -0.791 120.354 121.223 -0.130 0.000 3.141 9 L HA 0.133 4.475 4.340 0.002 0.000 0.267 9 L C 0.397 177.177 176.870 -0.151 0.000 1.281 9 L CA -0.409 54.339 54.840 -0.152 0.000 1.037 9 L CB 0.241 42.158 42.059 -0.235 0.000 1.407 9 L HN -0.069 nan 8.230 nan 0.000 0.566 10 K N 1.821 122.109 120.400 -0.188 0.000 2.550 10 K HA 0.056 4.377 4.320 0.002 0.000 0.280 10 K C -0.045 176.321 176.600 -0.390 0.000 0.987 10 K CA 0.513 56.570 56.287 -0.384 0.000 1.048 10 K CB 0.634 32.828 32.500 -0.510 0.000 0.879 10 K HN -0.001 nan 8.250 nan 0.000 0.491 11 K N 2.062 122.180 120.400 -0.470 0.000 2.395 11 K HA 0.300 4.621 4.320 0.002 0.000 0.247 11 K C -0.117 176.224 176.600 -0.431 0.000 0.973 11 K CA -0.653 55.427 56.287 -0.344 0.000 0.828 11 K CB 1.170 33.604 32.500 -0.110 0.000 1.272 11 K HN 0.434 nan 8.250 nan 0.000 0.439 12 Y N 0.758 121.156 120.300 0.162 0.000 2.716 12 Y HA 0.136 4.687 4.550 0.002 0.000 0.260 12 Y C 0.277 176.228 175.900 0.085 0.000 1.141 12 Y CA -0.325 57.853 58.100 0.130 0.000 1.168 12 Y CB 0.638 39.183 38.460 0.141 0.000 1.189 12 Y HN 0.572 nan 8.280 nan 0.000 0.549 13 E N -0.980 119.324 120.200 0.173 0.000 4.179 13 E HA -0.188 4.163 4.350 0.002 0.000 0.198 13 E C -0.247 176.445 176.600 0.152 0.000 1.422 13 E CA 0.966 57.436 56.400 0.117 0.000 2.251 13 E CB -0.923 28.789 29.700 0.020 0.000 2.090 13 E HN 0.236 nan 8.360 nan 0.000 0.508 14 T N 1.873 116.487 114.554 0.099 0.000 2.709 14 T HA 0.187 4.538 4.350 0.002 0.000 0.269 14 T C 1.468 176.260 174.700 0.153 0.000 1.008 14 T CA 1.492 63.658 62.100 0.110 0.000 1.194 14 T CB -0.379 68.539 68.868 0.083 0.000 0.986 14 T HN 0.427 nan 8.240 nan 0.000 0.508 15 L N 1.520 122.830 121.223 0.144 0.000 2.583 15 L HA -0.229 4.112 4.340 0.002 0.000 0.464 15 L C 2.014 178.978 176.870 0.156 0.000 0.736 15 L CA 0.817 55.725 54.840 0.113 0.000 2.687 15 L CB -1.960 40.126 42.059 0.045 0.000 1.013 15 L HN 0.737 nan 8.230 nan 0.000 0.629 16 S N -0.865 114.973 115.700 0.230 0.000 2.555 16 S HA -0.024 4.447 4.470 0.002 0.000 0.230 16 S C 1.181 175.852 174.600 0.119 0.000 0.978 16 S CA 1.044 59.376 58.200 0.220 0.000 0.934 16 S CB -0.279 63.099 63.200 0.296 0.000 0.766 16 S HN 0.579 nan 8.310 nan 0.000 0.533 17 Y N 1.158 121.527 120.300 0.114 0.000 2.457 17 Y HA 0.499 5.050 4.550 0.002 0.000 0.263 17 Y C 0.872 176.827 175.900 0.091 0.000 1.164 17 Y CA -0.549 57.620 58.100 0.115 0.000 1.274 17 Y CB 0.138 38.639 38.460 0.068 0.000 1.097 17 Y HN 0.230 nan 8.280 nan 0.000 0.523 18 L N 0.315 121.639 121.223 0.169 0.000 2.448 18 L HA 0.393 4.734 4.340 0.002 0.000 0.258 18 L C -1.991 174.923 176.870 0.073 0.000 1.104 18 L CA -2.229 52.672 54.840 0.102 0.000 0.800 18 L CB 0.125 42.221 42.059 0.062 0.000 1.241 18 L HN -0.158 nan 8.230 nan 0.000 0.472 19 P HA 0.145 nan 4.420 nan 0.000 0.268 19 P C -2.405 174.907 177.300 0.020 0.000 1.205 19 P CA -0.770 62.350 63.100 0.034 0.000 0.771 19 P CB -0.322 31.393 31.700 0.025 0.000 0.858 20 P HA -0.088 nan 4.420 nan 0.000 0.265 20 P C -0.351 176.940 177.300 -0.015 0.000 1.167 20 P CA 0.585 63.686 63.100 0.002 0.000 0.760 20 P CB 0.222 31.922 31.700 0.000 0.000 0.783 21 L N 2.335 123.537 121.223 -0.035 0.000 2.410 21 L HA 0.120 4.461 4.340 0.002 0.000 0.273 21 L C 1.461 178.308 176.870 -0.038 0.000 1.152 21 L CA -0.282 54.522 54.840 -0.059 0.000 0.855 21 L CB -0.024 41.962 42.059 -0.122 0.000 1.129 21 L HN 0.501 nan 8.230 nan 0.000 0.463 22 T N -1.151 113.383 114.554 -0.032 0.000 2.813 22 T HA 0.038 4.389 4.350 0.002 0.000 0.297 22 T C 1.341 176.031 174.700 -0.018 0.000 1.036 22 T CA -0.456 61.633 62.100 -0.018 0.000 1.044 22 T CB 0.904 69.763 68.868 -0.014 0.000 0.993 22 T HN 0.647 nan 8.240 nan 0.000 0.535 23 T N 1.203 115.755 114.554 -0.005 0.000 2.624 23 T HA -0.171 4.181 4.350 0.002 0.000 0.268 23 T C 1.527 176.227 174.700 -0.000 0.000 1.041 23 T CA 1.959 64.060 62.100 0.002 0.000 1.159 23 T CB -0.604 68.269 68.868 0.008 0.000 0.863 23 T HN 0.692 nan 8.240 nan 0.000 0.434 24 D N 0.862 121.260 120.400 -0.003 0.000 2.117 24 D HA -0.065 4.576 4.640 0.002 0.000 0.197 24 D C 2.396 178.688 176.300 -0.013 0.000 0.987 24 D CA 0.934 54.933 54.000 -0.002 0.000 0.829 24 D CB -0.376 40.423 40.800 -0.001 0.000 0.961 24 D HN 0.481 nan 8.370 nan 0.000 0.460 25 Q N -0.105 119.678 119.800 -0.029 0.000 2.061 25 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 25 Q C 2.234 178.183 176.000 -0.086 0.000 0.984 25 Q CA 0.762 56.531 55.803 -0.056 0.000 0.846 25 Q CB -0.187 28.513 28.738 -0.063 0.000 0.902 25 Q HN 0.173 nan 8.270 nan 0.000 0.421 26 L N 0.761 121.934 121.223 -0.083 0.000 1.971 26 L HA -0.215 4.126 4.340 0.002 0.000 0.215 26 L C 2.216 179.084 176.870 -0.005 0.000 1.072 26 L CA 2.364 57.152 54.840 -0.087 0.000 0.758 26 L CB -1.057 40.985 42.059 -0.028 0.000 0.889 26 L HN 0.174 nan 8.230 nan 0.000 0.433 27 A N -0.487 122.346 122.820 0.021 0.000 1.903 27 A HA -0.276 4.045 4.320 0.002 0.000 0.219 27 A C 2.331 179.952 177.584 0.061 0.000 1.191 27 A CA 2.118 54.184 52.037 0.049 0.000 0.638 27 A CB -0.654 18.368 19.000 0.037 0.000 0.823 27 A HN 0.526 nan 8.150 nan 0.000 0.451 28 R N -0.717 119.804 120.500 0.035 0.000 2.115 28 R HA -0.075 4.266 4.340 0.002 0.000 0.230 28 R C 2.144 178.500 176.300 0.093 0.000 1.111 28 R CA 1.192 57.322 56.100 0.049 0.000 0.976 28 R CB -0.478 29.829 30.300 0.012 0.000 0.870 28 R HN 0.665 nan 8.270 nan 0.000 0.445 29 Q N 0.251 120.090 119.800 0.066 0.000 2.123 29 Q HA -0.034 4.307 4.340 0.002 0.000 0.199 29 Q C 2.329 178.544 176.000 0.359 0.000 0.966 29 Q CA 0.960 56.875 55.803 0.186 0.000 0.845 29 Q CB -0.441 28.299 28.738 0.003 0.000 0.907 29 Q HN 0.136 nan 8.270 nan 0.000 0.439 30 V N 2.220 122.305 119.914 0.285 0.000 2.332 30 V HA -0.252 3.869 4.120 0.002 0.000 0.248 30 V C 1.782 177.991 176.094 0.191 0.000 1.055 30 V CA 2.078 64.531 62.300 0.255 0.000 1.038 30 V CB -0.606 31.331 31.823 0.190 0.000 0.651 30 V HN 0.236 nan 8.190 nan 0.000 0.450 31 D N -0.997 119.498 120.400 0.159 0.000 2.097 31 D HA -0.204 4.437 4.640 0.002 0.000 0.195 31 D C 1.939 178.314 176.300 0.125 0.000 0.989 31 D CA 1.621 55.690 54.000 0.115 0.000 0.827 31 D CB -0.439 40.416 40.800 0.090 0.000 0.966 31 D HN 0.544 nan 8.370 nan 0.000 0.456 32 Y N 1.898 122.236 120.300 0.062 0.000 2.069 32 Y HA -0.284 4.267 4.550 0.002 0.000 0.278 32 Y C 2.152 178.093 175.900 0.069 0.000 1.175 32 Y CA 1.456 59.593 58.100 0.061 0.000 1.134 32 Y CB -0.583 37.946 38.460 0.115 0.000 0.965 32 Y HN -0.007 nan 8.280 nan 0.000 0.498 33 L N 0.502 121.819 121.223 0.156 0.000 2.012 33 L HA -0.212 4.129 4.340 0.002 0.000 0.210 33 L C 1.929 178.786 176.870 -0.022 0.000 1.073 33 L CA 2.009 56.949 54.840 0.167 0.000 0.748 33 L CB -1.397 40.833 42.059 0.286 0.000 0.891 33 L HN 0.429 nan 8.230 nan 0.000 0.431 34 L N -0.305 120.912 121.223 -0.010 0.000 2.341 34 L HA -0.017 4.324 4.340 0.002 0.000 0.214 34 L C 2.075 178.861 176.870 -0.140 0.000 1.115 34 L CA 0.262 55.079 54.840 -0.038 0.000 0.820 34 L CB -0.593 41.477 42.059 0.018 0.000 0.944 34 L HN 0.324 nan 8.230 nan 0.000 0.452 35 N N 0.251 118.836 118.700 -0.191 0.000 2.396 35 N HA -0.090 4.651 4.740 0.002 0.000 0.180 35 N C 1.046 176.325 175.510 -0.385 0.000 1.028 35 N CA 0.778 53.697 53.050 -0.218 0.000 0.893 35 N CB -0.129 38.272 38.487 -0.145 0.000 0.967 35 N HN 0.375 nan 8.380 nan 0.000 0.440 36 N N 1.578 119.857 118.700 -0.702 0.000 2.370 36 N HA -0.000 4.741 4.740 0.002 0.000 0.198 36 N C -0.303 174.662 175.510 -0.909 0.000 1.156 36 N CA 0.185 52.589 53.050 -1.076 0.000 0.839 36 N CB 0.340 37.447 38.487 -2.302 0.000 0.989 36 N HN 0.041 nan 8.380 nan 0.000 0.468 37 K N -0.141 119.993 120.400 -0.444 0.000 3.096 37 K HA -0.161 4.160 4.320 0.002 0.000 0.266 37 K C -0.723 175.872 176.600 -0.008 0.000 1.043 37 K CA 0.681 56.863 56.287 -0.176 0.000 0.758 37 K CB -1.884 30.543 32.500 -0.122 0.000 1.260 37 K HN 0.315 nan 8.250 nan 0.000 0.481 38 W N 0.047 121.350 121.300 0.006 0.000 2.509 38 W HA 0.431 5.092 4.660 0.002 0.000 0.351 38 W C 0.681 177.247 176.519 0.078 0.000 1.107 38 W CA -1.108 56.261 57.345 0.040 0.000 1.264 38 W CB 0.747 30.203 29.460 -0.007 0.000 1.312 38 W HN -0.238 nan 8.180 nan 0.000 0.608 39 V N 4.934 125.075 119.914 0.379 0.000 2.406 39 V HA 0.167 4.288 4.120 0.002 0.000 0.272 39 V C -1.677 174.543 176.094 0.210 0.000 1.043 39 V CA -1.774 60.700 62.300 0.289 0.000 0.915 39 V CB 0.726 32.769 31.823 0.366 0.000 0.988 39 V HN 0.183 nan 8.190 nan 0.000 0.466 40 P HA 0.277 nan 4.420 nan 0.000 0.275 40 P C -0.685 176.642 177.300 0.045 0.000 1.227 40 P CA -0.220 62.914 63.100 0.057 0.000 0.781 40 P CB 1.384 33.120 31.700 0.059 0.000 0.906 41 C N 3.932 123.240 119.300 0.012 0.000 2.880 41 C HA 0.612 5.073 4.460 0.002 0.000 0.320 41 C C -1.422 173.593 174.990 0.042 0.000 1.176 41 C CA -0.423 58.635 59.018 0.067 0.000 1.390 41 C CB 0.844 28.701 27.740 0.196 0.000 1.846 41 C HN 0.398 nan 8.230 nan 0.000 0.478 42 L N 4.125 125.438 121.223 0.148 0.000 2.329 42 L HA 0.684 5.025 4.340 0.002 0.000 0.279 42 L C -0.021 177.020 176.870 0.284 0.000 1.014 42 L CA 0.230 55.167 54.840 0.162 0.000 0.814 42 L CB 1.644 43.776 42.059 0.122 0.000 1.257 42 L HN 0.661 nan 8.230 nan 0.000 0.424 43 E N 2.348 122.709 120.200 0.269 0.000 2.288 43 E HA 0.653 5.005 4.350 0.002 0.000 0.268 43 E C -1.523 175.370 176.600 0.487 0.000 0.885 43 E CA -0.634 55.976 56.400 0.351 0.000 0.767 43 E CB 2.677 32.547 29.700 0.284 0.000 1.220 43 E HN 0.353 nan 8.360 nan 0.000 0.427 44 F N -0.369 119.693 119.950 0.187 0.000 2.620 44 F HA 0.797 5.325 4.527 0.002 0.000 0.320 44 F C -0.765 174.833 175.800 -0.337 0.000 1.069 44 F CA -1.236 56.738 58.000 -0.043 0.000 0.953 44 F CB 1.567 40.447 39.000 -0.200 0.000 1.322 44 F HN 0.236 nan 8.300 nan 0.000 0.479 45 E N -0.027 119.822 120.200 -0.585 0.000 2.287 45 E HA 0.342 4.693 4.350 0.002 0.000 0.274 45 E C -0.278 176.107 176.600 -0.358 0.000 0.896 45 E CA -0.195 55.723 56.400 -0.804 0.000 0.788 45 E CB 1.794 30.346 29.700 -1.914 0.000 1.244 45 E HN 0.774 nan 8.360 nan 0.000 0.408 46 T N 1.104 115.557 114.554 -0.169 0.000 2.901 46 T HA 0.074 4.425 4.350 0.002 0.000 0.252 46 T C 0.829 175.482 174.700 -0.078 0.000 1.035 46 T CA 0.842 62.913 62.100 -0.049 0.000 1.142 46 T CB -0.052 68.850 68.868 0.058 0.000 0.869 46 T HN 0.284 nan 8.240 nan 0.000 0.442 47 D N 1.073 121.393 120.400 -0.134 0.000 2.429 47 D HA 0.106 4.747 4.640 0.002 0.000 0.242 47 D C 0.212 176.331 176.300 -0.302 0.000 1.076 47 D CA 0.809 54.673 54.000 -0.226 0.000 0.955 47 D CB -0.375 40.244 40.800 -0.301 0.000 1.076 47 D HN 0.489 nan 8.370 nan 0.000 0.448 48 H N -0.156 118.872 119.070 -0.071 0.000 2.908 48 H HA 0.408 4.965 4.556 0.002 0.000 0.269 48 H C 1.232 176.498 175.328 -0.104 0.000 1.303 48 H CA -0.259 55.756 56.048 -0.054 0.000 1.341 48 H CB 1.091 30.902 29.762 0.081 0.000 1.519 48 H HN 0.114 nan 8.280 nan 0.000 0.505 49 G N 2.595 111.278 108.800 -0.194 0.000 2.464 49 G HA2 -0.065 3.896 3.960 0.002 0.000 0.217 49 G HA3 -0.065 3.896 3.960 0.002 0.000 0.217 49 G C -0.035 174.382 174.900 -0.805 0.000 1.138 49 G CA 0.259 44.923 45.100 -0.728 0.000 0.793 49 G HN 0.284 nan 8.290 nan 0.000 0.539 50 F N -1.189 118.822 119.950 0.102 0.000 2.579 50 F HA 0.563 5.091 4.527 0.002 0.000 0.324 50 F C 0.294 176.234 175.800 0.234 0.000 1.058 50 F CA -1.302 56.761 58.000 0.105 0.000 0.944 50 F CB 1.602 40.621 39.000 0.031 0.000 1.245 50 F HN -0.263 nan 8.300 nan 0.000 0.477 51 V N 2.084 122.198 119.914 0.333 0.000 2.999 51 V HA 0.103 4.224 4.120 0.002 0.000 0.307 51 V C -0.711 175.618 176.094 0.392 0.000 1.084 51 V CA 0.391 62.845 62.300 0.256 0.000 1.155 51 V CB 0.469 32.315 31.823 0.040 0.000 0.975 51 V HN 0.722 nan 8.190 nan 0.000 0.490 52 Y N 1.916 122.300 120.300 0.141 0.000 2.689 52 Y HA 0.727 5.278 4.550 0.002 0.000 0.333 52 Y C -0.800 175.191 175.900 0.151 0.000 1.208 52 Y CA -2.039 56.140 58.100 0.132 0.000 1.055 52 Y CB 1.358 39.871 38.460 0.089 0.000 1.304 52 Y HN 0.433 nan 8.280 nan 0.000 0.455 53 R N 1.607 122.194 120.500 0.145 0.000 2.352 53 R HA 0.288 4.630 4.340 0.002 0.000 0.304 53 R C -0.053 176.294 176.300 0.078 0.000 1.104 53 R CA -0.534 55.608 56.100 0.070 0.000 0.991 53 R CB 1.900 32.257 30.300 0.096 0.000 1.140 53 R HN 0.961 nan 8.270 nan 0.000 0.540 54 E N 0.990 121.187 120.200 -0.004 0.000 2.079 54 E HA -0.037 4.314 4.350 0.002 0.000 0.191 54 E C 0.481 176.920 176.600 -0.268 0.000 0.961 54 E CA 0.805 57.122 56.400 -0.138 0.000 0.823 54 E CB 0.356 29.915 29.700 -0.234 0.000 0.789 54 E HN 0.626 nan 8.360 nan 0.000 0.459 55 H N -1.630 117.503 119.070 0.106 0.000 2.563 55 H HA 0.268 4.825 4.556 0.002 0.000 0.264 55 H C 0.201 175.483 175.328 -0.076 0.000 0.957 55 H CA 0.504 56.573 56.048 0.034 0.000 1.173 55 H CB 0.555 30.355 29.762 0.064 0.000 1.420 55 H HN 0.030 nan 8.280 nan 0.000 0.551 56 H N -0.257 118.650 119.070 -0.271 0.000 3.037 56 H HA 0.149 4.706 4.556 0.002 0.000 0.336 56 H C -0.704 174.486 175.328 -0.230 0.000 1.323 56 H CA -0.558 55.226 56.048 -0.439 0.000 1.159 56 H CB 1.496 30.638 29.762 -1.034 0.000 1.882 56 H HN 0.302 nan 8.280 nan 0.000 0.535 57 N N 1.316 119.828 118.700 -0.312 0.000 2.241 57 N HA 0.014 4.755 4.740 0.002 0.000 0.238 57 N C -0.025 175.377 175.510 -0.180 0.000 1.244 57 N CA -0.177 52.772 53.050 -0.169 0.000 0.880 57 N CB 1.278 39.691 38.487 -0.123 0.000 1.179 57 N HN 0.388 nan 8.380 nan 0.000 0.513 58 S N 1.512 117.093 115.700 -0.200 0.000 2.566 58 S HA 0.159 4.630 4.470 0.002 0.000 0.280 58 S C -2.424 172.156 174.600 -0.032 0.000 1.343 58 S CA -0.755 57.407 58.200 -0.063 0.000 1.036 58 S CB -0.060 63.179 63.200 0.064 0.000 0.866 58 S HN -0.010 nan 8.310 nan 0.000 0.526 59 P HA 0.123 nan 4.420 nan 0.000 0.259 59 P C 1.111 178.404 177.300 -0.012 0.000 1.155 59 P CA 1.805 64.894 63.100 -0.017 0.000 0.759 59 P CB -0.434 31.271 31.700 0.009 0.000 0.753 60 G N 1.843 110.617 108.800 -0.043 0.000 2.168 60 G HA2 -0.304 3.657 3.960 0.002 0.000 0.263 60 G HA3 -0.304 3.657 3.960 0.002 0.000 0.263 60 G C -0.221 174.644 174.900 -0.060 0.000 0.977 60 G CA -0.004 45.109 45.100 0.021 0.000 0.659 60 G HN 0.604 nan 8.290 nan 0.000 0.533 61 Y N 0.655 120.748 120.300 -0.344 0.000 2.335 61 Y HA 0.655 5.206 4.550 0.002 0.000 0.339 61 Y C -0.374 175.169 175.900 -0.594 0.000 0.987 61 Y CA -1.419 56.506 58.100 -0.291 0.000 1.140 61 Y CB 0.695 39.090 38.460 -0.109 0.000 1.173 61 Y HN 0.159 nan 8.280 nan 0.000 0.486 62 Y N 3.654 123.646 120.300 -0.513 0.000 2.492 62 Y HA 0.316 4.867 4.550 0.002 0.000 0.346 62 Y C -0.262 175.243 175.900 -0.658 0.000 0.997 62 Y CA -1.359 56.520 58.100 -0.369 0.000 1.025 62 Y CB 1.368 39.703 38.460 -0.208 0.000 1.263 62 Y HN 0.528 nan 8.280 nan 0.000 0.454 63 D N 0.482 120.638 120.400 -0.406 0.000 2.354 63 D HA 0.381 5.023 4.640 0.002 0.000 0.247 63 D C 1.108 177.150 176.300 -0.429 0.000 1.138 63 D CA 1.195 54.867 54.000 -0.546 0.000 0.958 63 D CB 1.465 41.631 40.800 -1.058 0.000 1.144 63 D HN 0.886 nan 8.370 nan 0.000 0.458 64 G N 0.570 109.264 108.800 -0.177 0.000 2.179 64 G HA2 -0.362 3.599 3.960 0.002 0.000 0.260 64 G HA3 -0.362 3.599 3.960 0.002 0.000 0.260 64 G C 1.214 176.201 174.900 0.146 0.000 0.977 64 G CA 0.615 45.837 45.100 0.204 0.000 0.641 64 G HN 0.489 nan 8.290 nan 0.000 0.533 65 R N -0.860 119.612 120.500 -0.047 0.000 2.061 65 R HA 0.070 4.411 4.340 0.002 0.000 0.230 65 R C 0.705 176.914 176.300 -0.153 0.000 1.140 65 R CA 1.076 57.059 56.100 -0.195 0.000 0.940 65 R CB -0.223 29.855 30.300 -0.370 0.000 0.839 65 R HN 0.399 nan 8.270 nan 0.000 0.429 66 Y N 0.154 120.473 120.300 0.032 0.000 2.632 66 Y HA -0.150 4.401 4.550 0.002 0.000 0.329 66 Y C 0.432 176.499 175.900 0.278 0.000 1.174 66 Y CA 0.040 58.186 58.100 0.077 0.000 1.469 66 Y CB 0.052 38.536 38.460 0.039 0.000 1.242 66 Y HN 0.077 nan 8.280 nan 0.000 0.540 67 W N 0.903 122.245 121.300 0.071 0.000 2.848 67 W HA 0.503 5.164 4.660 0.002 0.000 0.396 67 W C 0.075 176.504 176.519 -0.150 0.000 1.553 67 W CA -1.195 56.117 57.345 -0.054 0.000 1.488 67 W CB 0.540 29.954 29.460 -0.076 0.000 1.732 67 W HN 0.293 nan 8.180 nan 0.000 0.681 68 T N 0.798 115.202 114.554 -0.249 0.000 2.888 68 T HA 0.517 4.868 4.350 0.002 0.000 0.284 68 T C -0.477 173.971 174.700 -0.420 0.000 1.017 68 T CA -0.801 61.029 62.100 -0.450 0.000 1.022 68 T CB 0.665 69.161 68.868 -0.621 0.000 1.013 68 T HN 0.373 nan 8.240 nan 0.000 0.465 69 M N 5.605 125.148 119.600 -0.096 0.000 2.194 69 M HA 0.235 4.716 4.480 0.002 0.000 0.347 69 M C -0.271 176.236 176.300 0.343 0.000 1.439 69 M CA -0.761 54.615 55.300 0.126 0.000 1.131 69 M CB 0.316 32.977 32.600 0.102 0.000 1.733 69 M HN 0.766 nan 8.290 nan 0.000 0.467 70 W N 9.409 130.925 121.300 0.360 0.000 2.605 70 W HA 0.096 4.757 4.660 0.002 0.000 0.327 70 W C -0.129 176.487 176.519 0.161 0.000 1.332 70 W CA 0.282 57.824 57.345 0.328 0.000 1.403 70 W CB 0.182 29.790 29.460 0.247 0.000 1.452 70 W HN 0.876 nan 8.180 nan 0.000 0.503 71 K N 1.724 121.919 120.400 -0.342 0.000 1.909 71 K HA -0.303 4.018 4.320 0.002 0.000 0.242 71 K C -0.306 176.250 176.600 -0.073 0.000 1.617 71 K CA 0.972 57.081 56.287 -0.297 0.000 0.522 71 K CB -1.423 30.853 32.500 -0.374 0.000 0.770 71 K HN 0.490 nan 8.250 nan 0.000 0.792 72 L N 1.372 122.571 121.223 -0.041 0.000 2.286 72 L HA 0.461 4.802 4.340 0.002 0.000 0.265 72 L C -2.262 174.558 176.870 -0.085 0.000 1.012 72 L CA -2.367 52.453 54.840 -0.033 0.000 0.818 72 L CB 1.365 43.416 42.059 -0.014 0.000 1.337 72 L HN 0.407 nan 8.230 nan 0.000 0.438 73 P HA -0.008 nan 4.420 nan 0.000 0.263 73 P C -0.791 176.099 177.300 -0.683 0.000 1.175 73 P CA 0.573 63.411 63.100 -0.435 0.000 0.761 73 P CB 0.192 31.409 31.700 -0.805 0.000 0.794 74 M N 3.491 122.882 119.600 -0.348 0.000 3.213 74 M HA 0.224 4.705 4.480 0.002 0.000 0.275 74 M C -0.476 175.747 176.300 -0.128 0.000 1.424 74 M CA -0.101 55.092 55.300 -0.178 0.000 1.561 74 M CB -0.741 31.845 32.600 -0.023 0.000 1.109 74 M HN 0.161 nan 8.290 nan 0.000 0.552 75 F N 0.450 120.446 119.950 0.076 0.000 2.418 75 F HA 0.493 5.021 4.527 0.002 0.000 0.341 75 F C 1.556 177.388 175.800 0.053 0.000 1.120 75 F CA 0.604 58.642 58.000 0.063 0.000 1.232 75 F CB 0.512 39.535 39.000 0.038 0.000 1.175 75 F HN 0.762 nan 8.300 nan 0.000 0.569 76 G N -0.133 108.808 108.800 0.236 0.000 2.320 76 G HA2 -0.346 3.615 3.960 0.002 0.000 0.242 76 G HA3 -0.346 3.615 3.960 0.002 0.000 0.242 76 G C 0.443 175.403 174.900 0.100 0.000 1.033 76 G CA -0.202 44.981 45.100 0.138 0.000 0.620 76 G HN 0.984 nan 8.290 nan 0.000 0.517 77 C N 2.924 122.282 119.300 0.097 0.000 2.596 77 C HA 0.544 5.005 4.460 0.002 0.000 0.414 77 C C 1.972 176.999 174.990 0.061 0.000 1.396 77 C CA 1.812 60.872 59.018 0.071 0.000 1.698 77 C CB -0.164 27.615 27.740 0.065 0.000 2.572 77 C HN 0.989 nan 8.230 nan 0.000 0.604 78 T N 0.309 114.892 114.554 0.048 0.000 3.058 78 T HA 0.199 4.550 4.350 0.002 0.000 0.278 78 T C -0.443 174.277 174.700 0.034 0.000 0.974 78 T CA -0.066 62.055 62.100 0.035 0.000 0.893 78 T CB -0.098 68.787 68.868 0.028 0.000 1.138 78 T HN 0.752 nan 8.240 nan 0.000 0.529 79 D N 2.290 122.714 120.400 0.040 0.000 2.408 79 D HA 0.379 5.020 4.640 0.002 0.000 0.243 79 D C -1.768 174.560 176.300 0.046 0.000 1.075 79 D CA -2.603 51.420 54.000 0.039 0.000 0.832 79 D CB 2.523 43.344 40.800 0.036 0.000 1.162 79 D HN -0.143 nan 8.370 nan 0.000 0.515 80 P HA -0.052 nan 4.420 nan 0.000 0.219 80 P C 1.034 178.366 177.300 0.053 0.000 1.150 80 P CA 0.646 63.781 63.100 0.057 0.000 0.814 80 P CB 0.203 31.939 31.700 0.059 0.000 0.787 81 A N 0.405 123.250 122.820 0.043 0.000 1.972 81 A HA -0.226 4.095 4.320 0.002 0.000 0.219 81 A C 2.341 179.948 177.584 0.039 0.000 1.169 81 A CA 1.444 53.503 52.037 0.037 0.000 0.635 81 A CB -1.238 17.780 19.000 0.030 0.000 0.810 81 A HN 0.215 nan 8.150 nan 0.000 0.446 82 Q N -0.388 119.438 119.800 0.044 0.000 2.030 82 Q HA -0.144 4.198 4.340 0.002 0.000 0.204 82 Q C 2.150 178.183 176.000 0.055 0.000 0.986 82 Q CA 1.894 57.727 55.803 0.050 0.000 0.843 82 Q CB -0.471 28.298 28.738 0.053 0.000 0.904 82 Q HN 0.529 nan 8.270 nan 0.000 0.420 83 V N 1.205 121.154 119.914 0.057 0.000 2.307 83 V HA -0.235 3.886 4.120 0.002 0.000 0.245 83 V C 2.244 178.364 176.094 0.042 0.000 1.045 83 V CA 1.468 63.802 62.300 0.058 0.000 1.024 83 V CB -0.635 31.230 31.823 0.069 0.000 0.651 83 V HN 0.333 nan 8.190 nan 0.000 0.449 84 L N 0.105 121.355 121.223 0.045 0.000 2.083 84 L HA -0.158 4.183 4.340 0.002 0.000 0.209 84 L C 2.596 179.468 176.870 0.002 0.000 1.083 84 L CA 1.376 56.233 54.840 0.029 0.000 0.752 84 L CB -0.749 41.331 42.059 0.036 0.000 0.899 84 L HN 0.422 nan 8.230 nan 0.000 0.433 85 N N -0.014 118.694 118.700 0.013 0.000 2.043 85 N HA -0.197 4.544 4.740 0.002 0.000 0.193 85 N C 1.756 177.261 175.510 -0.009 0.000 1.037 85 N CA 1.328 54.383 53.050 0.007 0.000 0.851 85 N CB -0.042 38.462 38.487 0.029 0.000 1.027 85 N HN 0.273 nan 8.380 nan 0.000 0.422 86 E N 1.138 121.348 120.200 0.018 0.000 2.085 86 E HA -0.164 4.187 4.350 0.002 0.000 0.194 86 E C 2.050 178.513 176.600 -0.229 0.000 0.994 86 E CA 0.350 56.756 56.400 0.009 0.000 0.801 86 E CB -0.587 29.200 29.700 0.144 0.000 0.743 86 E HN 0.250 nan 8.360 nan 0.000 0.453 87 L N 1.978 123.093 121.223 -0.181 0.000 1.990 87 L HA -0.219 4.123 4.340 0.002 0.000 0.213 87 L C 1.973 178.672 176.870 -0.284 0.000 1.072 87 L CA 1.945 56.645 54.840 -0.234 0.000 0.755 87 L CB -0.569 41.437 42.059 -0.088 0.000 0.889 87 L HN -0.036 nan 8.230 nan 0.000 0.432 88 E N -0.161 119.929 120.200 -0.183 0.000 2.097 88 E HA -0.281 4.070 4.350 0.002 0.000 0.196 88 E C 2.148 178.616 176.600 -0.220 0.000 1.000 88 E CA 1.593 57.888 56.400 -0.175 0.000 0.804 88 E CB -0.253 29.392 29.700 -0.091 0.000 0.740 88 E HN 0.691 nan 8.360 nan 0.000 0.454 89 E N -0.038 120.036 120.200 -0.209 0.000 2.028 89 E HA -0.155 4.196 4.350 0.002 0.000 0.191 89 E C 2.263 178.595 176.600 -0.445 0.000 0.988 89 E CA 1.066 57.372 56.400 -0.156 0.000 0.799 89 E CB -0.119 29.632 29.700 0.086 0.000 0.755 89 E HN 0.251 nan 8.360 nan 0.000 0.447 90 C N 1.164 119.828 119.300 -1.060 0.000 2.413 90 C HA -0.153 4.308 4.460 0.002 0.000 0.276 90 C C 2.537 177.101 174.990 -0.710 0.000 1.236 90 C CA 1.295 59.377 59.018 -1.559 0.000 1.735 90 C CB -0.720 25.979 27.740 -1.735 0.000 2.031 90 C HN 0.360 nan 8.230 nan 0.000 0.474 91 K N 0.766 120.810 120.400 -0.592 0.000 2.044 91 K HA -0.228 4.093 4.320 0.002 0.000 0.210 91 K C 2.085 178.449 176.600 -0.394 0.000 1.049 91 K CA 2.434 58.368 56.287 -0.588 0.000 0.927 91 K CB -0.113 32.020 32.500 -0.612 0.000 0.713 91 K HN 0.685 nan 8.250 nan 0.000 0.443 92 K N 0.898 121.124 120.400 -0.289 0.000 2.057 92 K HA -0.184 4.137 4.320 0.002 0.000 0.207 92 K C 1.822 178.309 176.600 -0.189 0.000 1.049 92 K CA 1.898 58.071 56.287 -0.190 0.000 0.931 92 K CB -0.370 32.054 32.500 -0.126 0.000 0.714 92 K HN 0.189 nan 8.250 nan 0.000 0.440 93 E N -0.898 119.183 120.200 -0.200 0.000 2.152 93 E HA -0.064 4.287 4.350 0.002 0.000 0.192 93 E C -0.337 175.957 176.600 -0.510 0.000 0.983 93 E CA 0.602 56.841 56.400 -0.268 0.000 0.818 93 E CB 0.224 29.894 29.700 -0.050 0.000 0.758 93 E HN 0.466 nan 8.360 nan 0.000 0.467 94 Y N -0.553 119.599 120.300 -0.246 0.000 2.490 94 Y HA 0.242 4.793 4.550 0.002 0.000 0.346 94 Y C -2.046 173.726 175.900 -0.212 0.000 1.023 94 Y CA -1.815 56.154 58.100 -0.219 0.000 1.142 94 Y CB 1.599 39.878 38.460 -0.302 0.000 1.126 94 Y HN 0.105 nan 8.280 nan 0.000 0.647 95 P HA -0.046 nan 4.420 nan 0.000 0.233 95 P C 0.243 177.619 177.300 0.126 0.000 1.167 95 P CA 1.188 64.280 63.100 -0.013 0.000 0.770 95 P CB 0.571 32.252 31.700 -0.030 0.000 0.837 96 N N -0.217 118.530 118.700 0.079 0.000 2.268 96 N HA 0.188 4.929 4.740 0.002 0.000 0.204 96 N C 0.407 175.908 175.510 -0.014 0.000 1.124 96 N CA 0.012 53.086 53.050 0.040 0.000 0.838 96 N CB 0.658 39.167 38.487 0.037 0.000 0.994 96 N HN 0.123 nan 8.380 nan 0.000 0.489 97 A N 0.479 123.325 122.820 0.043 0.000 2.324 97 A HA 0.627 4.949 4.320 0.002 0.000 0.330 97 A C -0.475 177.052 177.584 -0.095 0.000 1.165 97 A CA -0.544 51.487 52.037 -0.011 0.000 0.813 97 A CB 0.473 19.530 19.000 0.094 0.000 1.197 97 A HN 0.047 nan 8.150 nan 0.000 0.484 98 F N 1.069 120.904 119.950 -0.191 0.000 2.484 98 F HA 0.417 4.945 4.527 0.002 0.000 0.360 98 F C 0.378 176.193 175.800 0.025 0.000 1.101 98 F CA 0.520 58.443 58.000 -0.128 0.000 1.251 98 F CB 0.500 39.348 39.000 -0.253 0.000 1.132 98 F HN 0.264 nan 8.300 nan 0.000 0.570 99 I N 3.934 124.751 120.570 0.411 0.000 2.498 99 I HA 0.492 4.663 4.170 0.002 0.000 0.290 99 I C -0.592 175.755 176.117 0.384 0.000 1.032 99 I CA -0.890 60.632 61.300 0.369 0.000 1.073 99 I CB 2.049 40.150 38.000 0.168 0.000 1.251 99 I HN 0.605 nan 8.210 nan 0.000 0.426 100 R N 6.242 126.945 120.500 0.338 0.000 2.750 100 R HA 0.767 5.109 4.340 0.002 0.000 0.281 100 R C -1.565 174.708 176.300 -0.044 0.000 0.972 100 R CA -0.829 55.340 56.100 0.115 0.000 0.912 100 R CB 2.019 32.306 30.300 -0.021 0.000 1.187 100 R HN 0.475 nan 8.270 nan 0.000 0.464 101 I N 4.278 124.673 120.570 -0.291 0.000 2.336 101 I HA 0.356 4.527 4.170 0.002 0.000 0.292 101 I C 0.307 176.099 176.117 -0.543 0.000 0.991 101 I CA -1.063 59.991 61.300 -0.409 0.000 1.227 101 I CB 1.384 39.062 38.000 -0.536 0.000 1.366 101 I HN 0.639 nan 8.210 nan 0.000 0.466 102 I N 2.256 122.603 120.570 -0.372 0.000 3.023 102 I HA 0.958 5.129 4.170 0.002 0.000 0.312 102 I C -0.036 175.847 176.117 -0.389 0.000 1.056 102 I CA -0.767 60.274 61.300 -0.431 0.000 1.033 102 I CB 2.184 39.890 38.000 -0.491 0.000 1.233 102 I HN 0.525 nan 8.210 nan 0.000 0.462 103 G N 2.502 111.051 108.800 -0.419 0.000 2.666 103 G HA2 0.652 4.614 3.960 0.002 0.000 0.303 103 G HA3 0.652 4.614 3.960 0.002 0.000 0.303 103 G C -1.519 173.150 174.900 -0.385 0.000 1.412 103 G CA -0.409 44.535 45.100 -0.260 0.000 0.979 103 G HN 0.413 nan 8.290 nan 0.000 0.507 104 F N 1.599 121.522 119.950 -0.046 0.000 2.394 104 F HA 0.308 4.836 4.527 0.002 0.000 0.340 104 F C 0.604 176.359 175.800 -0.075 0.000 1.105 104 F CA -0.699 57.257 58.000 -0.074 0.000 1.124 104 F CB 1.845 40.866 39.000 0.035 0.000 1.145 104 F HN 0.291 nan 8.300 nan 0.000 0.505 105 D N 1.556 121.939 120.400 -0.028 0.000 2.317 105 D HA 0.078 4.719 4.640 0.002 0.000 0.234 105 D C 0.736 177.132 176.300 0.159 0.000 1.112 105 D CA -0.026 54.033 54.000 0.098 0.000 0.840 105 D CB 1.491 42.268 40.800 -0.037 0.000 1.078 105 D HN 0.589 nan 8.370 nan 0.000 0.486 106 S N 3.237 119.046 115.700 0.181 0.000 2.527 106 S HA -0.051 4.421 4.470 0.002 0.000 0.222 106 S C 1.228 175.875 174.600 0.078 0.000 0.985 106 S CA 0.005 58.270 58.200 0.108 0.000 0.921 106 S CB 0.045 63.296 63.200 0.085 0.000 0.772 106 S HN 0.454 nan 8.310 nan 0.000 0.529 107 N N 2.312 121.071 118.700 0.099 0.000 2.171 107 N HA 0.027 4.768 4.740 0.002 0.000 0.184 107 N C 1.599 177.143 175.510 0.056 0.000 1.021 107 N CA 0.997 54.089 53.050 0.071 0.000 0.854 107 N CB -0.199 38.336 38.487 0.081 0.000 0.994 107 N HN 0.511 nan 8.380 nan 0.000 0.426 108 R N 0.945 121.483 120.500 0.062 0.000 2.317 108 R HA 0.103 4.445 4.340 0.002 0.000 0.208 108 R C -0.138 176.183 176.300 0.035 0.000 0.914 108 R CA -0.116 56.009 56.100 0.042 0.000 1.060 108 R CB 0.187 30.509 30.300 0.037 0.000 1.015 108 R HN 0.217 nan 8.270 nan 0.000 0.498 109 E N 1.015 121.244 120.200 0.049 0.000 2.238 109 E HA -0.188 4.163 4.350 0.002 0.000 0.219 109 E C -1.217 175.423 176.600 0.066 0.000 1.275 109 E CA 0.240 56.676 56.400 0.059 0.000 0.714 109 E CB -0.645 29.076 29.700 0.034 0.000 1.154 109 E HN 0.103 nan 8.360 nan 0.000 0.363 110 V N -0.223 119.717 119.914 0.043 0.000 2.823 110 V HA 0.330 4.451 4.120 0.002 0.000 0.312 110 V C 0.271 176.318 176.094 -0.079 0.000 1.072 110 V CA -1.092 61.201 62.300 -0.011 0.000 0.937 110 V CB 1.893 33.675 31.823 -0.068 0.000 1.013 110 V HN 0.137 nan 8.190 nan 0.000 0.430 111 Q N 0.653 120.367 119.800 -0.142 0.000 2.286 111 Q HA 0.207 4.548 4.340 0.002 0.000 0.267 111 Q C 0.089 175.861 176.000 -0.381 0.000 1.028 111 Q CA -0.232 55.371 55.803 -0.333 0.000 0.901 111 Q CB 1.061 29.582 28.738 -0.362 0.000 1.183 111 Q HN 0.882 nan 8.270 nan 0.000 0.392 112 C N 2.949 121.893 119.300 -0.592 0.000 2.791 112 C HA 0.259 4.720 4.460 0.002 0.000 0.288 112 C C 0.446 175.122 174.990 -0.524 0.000 1.271 112 C CA -0.075 58.490 59.018 -0.755 0.000 1.726 112 C CB 0.401 27.107 27.740 -1.724 0.000 2.145 112 C HN 0.659 nan 8.230 nan 0.000 0.572 113 I N 0.220 120.542 120.570 -0.414 0.000 2.646 113 I HA 0.516 4.687 4.170 0.002 0.000 0.299 113 I C -0.199 175.776 176.117 -0.237 0.000 1.036 113 I CA 0.011 61.219 61.300 -0.153 0.000 1.074 113 I CB 1.500 39.489 38.000 -0.019 0.000 1.258 113 I HN -0.028 nan 8.210 nan 0.000 0.430 114 S N 5.882 121.477 115.700 -0.174 0.000 2.561 114 S HA 0.675 5.146 4.470 0.002 0.000 0.292 114 S C -1.316 173.229 174.600 -0.092 0.000 1.107 114 S CA -0.549 57.498 58.200 -0.255 0.000 0.969 114 S CB 0.333 63.389 63.200 -0.240 0.000 1.150 114 S HN 0.475 nan 8.310 nan 0.000 0.451 115 F N 2.348 122.277 119.950 -0.034 0.000 2.645 115 F HA 0.769 5.297 4.527 0.002 0.000 0.310 115 F C -1.063 174.750 175.800 0.021 0.000 1.102 115 F CA -1.441 56.562 58.000 0.005 0.000 0.952 115 F CB 0.616 39.636 39.000 0.032 0.000 1.326 115 F HN 0.364 nan 8.300 nan 0.000 0.456 116 I N 2.524 123.317 120.570 0.372 0.000 2.471 116 I HA 0.500 4.671 4.170 0.002 0.000 0.286 116 I C 0.623 176.978 176.117 0.396 0.000 1.079 116 I CA 0.080 61.549 61.300 0.281 0.000 1.398 116 I CB 1.287 39.371 38.000 0.139 0.000 1.403 116 I HN 0.843 nan 8.210 nan 0.000 0.530 117 A N 6.838 129.873 122.820 0.358 0.000 2.382 117 A HA 0.251 4.572 4.320 0.002 0.000 0.228 117 A C -0.194 177.555 177.584 0.276 0.000 1.217 117 A CA 0.086 52.323 52.037 0.334 0.000 0.923 117 A CB -0.045 19.157 19.000 0.337 0.000 0.979 117 A HN 0.673 nan 8.150 nan 0.000 0.515 118 Y N -0.048 120.300 120.300 0.081 0.000 2.357 118 Y HA 0.425 4.976 4.550 0.002 0.000 0.319 118 Y C -1.566 174.316 175.900 -0.030 0.000 1.225 118 Y CA -0.930 57.176 58.100 0.010 0.000 1.095 118 Y CB 0.899 39.347 38.460 -0.019 0.000 1.302 118 Y HN 0.051 nan 8.280 nan 0.000 0.429 119 K N 7.423 127.419 120.400 -0.673 0.000 2.259 119 K HA 0.582 4.903 4.320 0.002 0.000 0.249 119 K C -2.804 173.225 176.600 -0.952 0.000 0.942 119 K CA -2.014 53.873 56.287 -0.668 0.000 0.816 119 K CB 2.196 34.490 32.500 -0.344 0.000 1.155 119 K HN 0.310 nan 8.250 nan 0.000 0.428 120 P HA 0.055 nan 4.420 nan 0.000 0.286 120 P C -0.853 176.359 177.300 -0.147 0.000 1.293 120 P CA -0.519 62.357 63.100 -0.374 0.000 0.770 120 P CB 0.321 31.827 31.700 -0.322 0.000 1.206 121 A N -0.758 122.034 122.820 -0.048 0.000 2.409 121 A HA 0.487 4.808 4.320 0.002 0.000 0.267 121 A C 1.165 178.717 177.584 -0.054 0.000 1.127 121 A CA 0.463 52.476 52.037 -0.041 0.000 0.795 121 A CB -1.434 17.548 19.000 -0.029 0.000 1.061 121 A HN 0.866 nan 8.150 nan 0.000 0.502 122 G N 0.649 109.373 108.800 -0.127 0.000 2.131 122 G HA2 -0.191 3.770 3.960 0.002 0.000 0.223 122 G HA3 -0.191 3.770 3.960 0.002 0.000 0.223 122 G C -0.237 174.386 174.900 -0.460 0.000 0.990 122 G CA 0.478 45.413 45.100 -0.277 0.000 0.671 122 G HN 0.786 nan 8.290 nan 0.000 0.521 123 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 123 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 123 Y CA 0.000 58.144 58.100 0.074 0.000 1.940 123 Y CB 0.000 38.501 38.460 0.068 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758