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 1z8t_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MQLEAVKVAI DATA SEQUENCE EVALEELL 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.881 122.310 120.400 0.049 0.000 2.443 2 K HA 0.855 5.179 4.320 0.006 0.000 0.252 2 K C -1.229 175.411 176.600 0.067 0.000 0.933 2 K CA -0.819 55.539 56.287 0.118 0.000 0.792 2 K CB 3.274 35.799 32.500 0.042 0.000 1.185 2 K HN 0.454 nan 8.250 nan 0.000 0.425 3 V N 3.777 123.777 119.914 0.144 0.000 2.540 3 V HA 0.391 4.515 4.120 0.006 0.000 0.302 3 V C -0.625 175.531 176.094 0.103 0.000 1.035 3 V CA -0.988 61.350 62.300 0.064 0.000 0.873 3 V CB 2.026 33.867 31.823 0.029 0.000 0.992 3 V HN 0.613 nan 8.190 nan 0.000 0.428 4 L N 5.932 127.140 121.223 -0.025 0.000 2.305 4 L HA 0.717 5.060 4.340 0.006 0.000 0.284 4 L C -1.185 175.610 176.870 -0.125 0.000 1.013 4 L CA -0.323 54.489 54.840 -0.047 0.000 0.819 4 L CB 1.797 43.783 42.059 -0.122 0.000 1.227 4 L HN 0.480 nan 8.230 nan 0.000 0.417 5 V N 3.802 123.669 119.914 -0.078 0.000 2.448 5 V HA 0.540 4.664 4.120 0.006 0.000 0.295 5 V C 0.274 176.301 176.094 -0.112 0.000 1.025 5 V CA -0.446 61.774 62.300 -0.134 0.000 0.859 5 V CB 2.110 33.878 31.823 -0.091 0.000 0.988 5 V HN 0.903 nan 8.190 nan 0.000 0.431 6 T N 1.458 115.920 114.554 -0.154 0.000 2.924 6 T HA 0.919 5.273 4.350 0.006 0.000 0.291 6 T C -0.035 174.538 174.700 -0.211 0.000 1.045 6 T CA -0.299 61.715 62.100 -0.144 0.000 1.015 6 T CB 2.165 70.976 68.868 -0.094 0.000 1.103 6 T HN 0.983 nan 8.240 nan 0.000 0.496 7 G N 0.114 108.775 108.800 -0.230 0.000 2.949 7 G HA2 0.730 4.693 3.960 0.006 0.000 0.285 7 G HA3 0.730 4.693 3.960 0.006 0.000 0.285 7 G C -1.885 172.843 174.900 -0.286 0.000 1.395 7 G CA -1.063 43.938 45.100 -0.164 0.000 0.901 7 G HN 0.635 nan 8.290 nan 0.000 0.519 8 F N 0.053 120.053 119.950 0.084 0.000 2.561 8 F HA 0.407 4.938 4.527 0.006 0.000 0.321 8 F C 0.744 176.622 175.800 0.130 0.000 1.065 8 F CA -0.796 57.257 58.000 0.088 0.000 0.934 8 F CB 2.242 41.288 39.000 0.077 0.000 1.215 8 F HN 0.687 nan 8.300 nan 0.000 0.471 9 E N 1.729 122.132 120.200 0.339 0.000 2.376 9 E HA 0.358 4.711 4.350 0.006 0.000 0.254 9 E C -2.721 174.077 176.600 0.331 0.000 1.213 9 E CA -1.876 54.675 56.400 0.251 0.000 0.945 9 E CB -0.158 29.651 29.700 0.182 0.000 1.057 9 E HN 0.147 nan 8.360 nan 0.000 0.479 10 P HA 0.091 nan 4.420 nan 0.000 0.270 10 P C -1.063 176.431 177.300 0.324 0.000 1.223 10 P CA 0.178 63.417 63.100 0.232 0.000 0.785 10 P CB 0.161 31.931 31.700 0.116 0.000 0.923 11 F N -3.021 116.985 119.950 0.093 0.000 2.741 11 F HA 0.621 5.152 4.527 0.006 0.000 0.311 11 F C 0.653 176.500 175.800 0.078 0.000 1.149 11 F CA -0.538 57.512 58.000 0.085 0.000 0.930 11 F CB 0.474 39.532 39.000 0.096 0.000 1.312 11 F HN 0.544 nan 8.300 nan 0.000 0.450 12 G N 0.421 109.292 108.800 0.117 0.000 2.258 12 G HA2 0.222 4.186 3.960 0.006 0.000 0.274 12 G HA3 0.222 4.186 3.960 0.006 0.000 0.274 12 G C 1.274 176.127 174.900 -0.077 0.000 1.021 12 G CA 1.269 46.363 45.100 -0.011 0.000 0.798 12 G HN 2.777 nan 8.290 nan 0.000 0.507 13 G N -1.660 107.113 108.800 -0.044 0.000 2.258 13 G HA2 -0.236 3.728 3.960 0.006 0.000 0.233 13 G HA3 -0.236 3.728 3.960 0.006 0.000 0.233 13 G C 0.252 175.115 174.900 -0.061 0.000 1.006 13 G CA 0.639 45.715 45.100 -0.040 0.000 0.620 13 G HN 0.956 nan 8.290 nan 0.000 0.511 14 E N 0.728 120.855 120.200 -0.122 0.000 2.452 14 E HA 0.298 4.651 4.350 0.006 0.000 0.261 14 E C 1.113 177.687 176.600 -0.043 0.000 0.987 14 E CA 0.100 56.441 56.400 -0.099 0.000 0.926 14 E CB 0.968 30.571 29.700 -0.162 0.000 0.934 14 E HN 0.270 nan 8.360 nan 0.000 0.452 15 K N 1.466 121.852 120.400 -0.023 0.000 2.305 15 K HA 0.150 4.474 4.320 0.006 0.000 0.199 15 K C 0.829 177.440 176.600 0.018 0.000 1.047 15 K CA 0.394 56.680 56.287 -0.002 0.000 0.976 15 K CB -0.010 32.485 32.500 -0.009 0.000 0.765 15 K HN 0.565 nan 8.250 nan 0.000 0.474 16 I N -3.451 117.134 120.570 0.026 0.000 3.074 16 I HA 0.498 4.672 4.170 0.006 0.000 0.310 16 I C -1.401 174.775 176.117 0.099 0.000 1.153 16 I CA -1.103 60.230 61.300 0.055 0.000 0.993 16 I CB 2.377 40.400 38.000 0.039 0.000 1.237 16 I HN -0.290 nan 8.210 nan 0.000 0.443 17 N N 4.544 123.329 118.700 0.141 0.000 2.549 17 N HA 0.386 5.129 4.740 0.006 0.000 0.281 17 N C -2.141 173.492 175.510 0.205 0.000 1.084 17 N CA -2.097 51.081 53.050 0.215 0.000 0.862 17 N CB 2.350 41.018 38.487 0.301 0.000 1.333 17 N HN 0.458 nan 8.380 nan 0.000 0.523 18 P HA -0.186 nan 4.420 nan 0.000 0.218 18 P C 1.076 178.543 177.300 0.279 0.000 1.146 18 P CA 1.568 64.825 63.100 0.261 0.000 0.820 18 P CB 0.006 31.887 31.700 0.301 0.000 0.778 19 T N -2.895 111.806 114.554 0.244 0.000 2.962 19 T HA -0.131 4.223 4.350 0.006 0.000 0.270 19 T C 1.888 176.680 174.700 0.153 0.000 1.088 19 T CA 1.027 63.244 62.100 0.194 0.000 1.127 19 T CB -0.677 68.317 68.868 0.210 0.000 0.883 19 T HN 0.245 nan 8.240 nan 0.000 0.493 20 E N 1.208 121.505 120.200 0.161 0.000 2.047 20 E HA -0.148 4.205 4.350 0.006 0.000 0.191 20 E C 2.541 179.196 176.600 0.092 0.000 0.987 20 E CA 0.724 57.190 56.400 0.110 0.000 0.799 20 E CB -0.055 29.712 29.700 0.110 0.000 0.752 20 E HN 0.503 nan 8.360 nan 0.000 0.449 21 R N 0.268 120.830 120.500 0.103 0.000 2.081 21 R HA -0.108 4.236 4.340 0.006 0.000 0.235 21 R C 2.563 178.983 176.300 0.201 0.000 1.131 21 R CA 1.576 57.724 56.100 0.080 0.000 0.960 21 R CB -0.396 29.838 30.300 -0.111 0.000 0.856 21 R HN 0.314 nan 8.270 nan 0.000 0.436 22 I N 0.732 121.478 120.570 0.293 0.000 2.118 22 I HA -0.337 3.837 4.170 0.006 0.000 0.241 22 I C 2.659 178.828 176.117 0.087 0.000 1.070 22 I CA 1.535 62.954 61.300 0.198 0.000 1.327 22 I CB -0.548 37.514 38.000 0.105 0.000 1.034 22 I HN 0.237 nan 8.210 nan 0.000 0.405 23 A N 0.816 123.669 122.820 0.055 0.000 1.883 23 A HA -0.236 4.088 4.320 0.006 0.000 0.217 23 A C 2.327 179.924 177.584 0.021 0.000 1.186 23 A CA 1.792 53.837 52.037 0.013 0.000 0.624 23 A CB -0.503 18.492 19.000 -0.008 0.000 0.822 23 A HN 0.351 nan 8.150 nan 0.000 0.444 24 K N -0.638 119.784 120.400 0.036 0.000 2.097 24 K HA -0.138 4.185 4.320 0.006 0.000 0.206 24 K C 1.494 178.110 176.600 0.027 0.000 1.049 24 K CA 1.413 57.715 56.287 0.025 0.000 0.933 24 K CB -0.248 32.266 32.500 0.024 0.000 0.717 24 K HN 0.359 nan 8.250 nan 0.000 0.442 25 D N 0.877 121.312 120.400 0.058 0.000 2.178 25 D HA -0.086 4.558 4.640 0.006 0.000 0.202 25 D C 1.681 177.997 176.300 0.026 0.000 0.974 25 D CA 0.961 54.999 54.000 0.063 0.000 0.841 25 D CB 0.053 40.939 40.800 0.143 0.000 0.953 25 D HN 0.128 nan 8.370 nan 0.000 0.478 26 L N 0.058 121.289 121.223 0.014 0.000 2.509 26 L HA 0.065 4.409 4.340 0.006 0.000 0.222 26 L C 0.539 177.387 176.870 -0.037 0.000 1.123 26 L CA -0.193 54.638 54.840 -0.015 0.000 0.856 26 L CB -0.017 42.029 42.059 -0.022 0.000 0.985 26 L HN -0.148 nan 8.230 nan 0.000 0.456 27 D N 0.641 121.022 120.400 -0.031 0.000 2.450 27 D HA 0.249 4.892 4.640 0.006 0.000 0.247 27 D C 1.237 177.475 176.300 -0.104 0.000 1.162 27 D CA 1.331 55.296 54.000 -0.058 0.000 0.879 27 D CB 0.922 41.704 40.800 -0.029 0.000 1.163 27 D HN 0.269 nan 8.370 nan 0.000 0.472 28 G N 3.084 111.766 108.800 -0.196 0.000 2.225 28 G HA2 -0.269 3.695 3.960 0.006 0.000 0.254 28 G HA3 -0.269 3.695 3.960 0.006 0.000 0.254 28 G C 0.765 175.561 174.900 -0.173 0.000 0.988 28 G CA 0.335 45.303 45.100 -0.219 0.000 0.625 28 G HN 0.807 nan 8.290 nan 0.000 0.527 29 I N -1.489 119.003 120.570 -0.130 0.000 2.945 29 I HA 0.735 4.908 4.170 0.006 0.000 0.292 29 I C 0.076 176.131 176.117 -0.103 0.000 1.093 29 I CA -0.644 60.599 61.300 -0.094 0.000 1.336 29 I CB 0.809 38.772 38.000 -0.062 0.000 1.435 29 I HN -0.015 nan 8.210 nan 0.000 0.593 30 K N 5.006 125.361 120.400 -0.076 0.000 2.324 30 K HA 0.620 4.944 4.320 0.006 0.000 0.253 30 K C -1.187 175.386 176.600 -0.044 0.000 0.932 30 K CA -0.568 55.681 56.287 -0.064 0.000 0.799 30 K CB 2.509 34.974 32.500 -0.060 0.000 1.154 30 K HN 0.560 nan 8.250 nan 0.000 0.425 31 I N 3.081 123.630 120.570 -0.036 0.000 2.464 31 I HA 0.240 4.414 4.170 0.006 0.000 0.277 31 I C 0.680 176.784 176.117 -0.022 0.000 1.040 31 I CA -0.055 61.228 61.300 -0.028 0.000 1.153 31 I CB 0.981 38.964 38.000 -0.027 0.000 1.274 31 I HN 1.000 nan 8.210 nan 0.000 0.469 32 G N 5.775 114.562 108.800 -0.021 0.000 2.509 32 G HA2 -0.249 3.715 3.960 0.006 0.000 0.259 32 G HA3 -0.249 3.715 3.960 0.006 0.000 0.259 32 G C 0.204 175.094 174.900 -0.018 0.000 1.169 32 G CA 0.016 45.106 45.100 -0.017 0.000 0.953 32 G HN 0.569 nan 8.290 nan 0.000 0.563 33 D N 2.123 122.515 120.400 -0.014 0.000 2.358 33 D HA 0.463 5.106 4.640 0.006 0.000 0.224 33 D C 1.014 177.309 176.300 -0.007 0.000 1.123 33 D CA 0.870 54.863 54.000 -0.012 0.000 0.833 33 D CB 0.175 40.970 40.800 -0.009 0.000 0.946 33 D HN 0.813 nan 8.370 nan 0.000 0.505 34 A N 0.958 123.773 122.820 -0.008 0.000 2.274 34 A HA 0.362 4.686 4.320 0.006 0.000 0.309 34 A C 0.080 177.662 177.584 -0.005 0.000 1.226 34 A CA -0.477 51.562 52.037 0.003 0.000 0.853 34 A CB 1.120 20.121 19.000 0.002 0.000 1.146 34 A HN -0.061 nan 8.150 nan 0.000 0.518 35 Q N 2.098 121.912 119.800 0.023 0.000 2.274 35 Q HA 0.514 4.858 4.340 0.006 0.000 0.256 35 Q C -1.044 174.955 176.000 -0.002 0.000 0.927 35 Q CA -0.045 55.731 55.803 -0.045 0.000 0.939 35 Q CB 1.217 29.926 28.738 -0.049 0.000 1.201 35 Q HN 0.484 nan 8.270 nan 0.000 0.426 36 V N 5.475 125.310 119.914 -0.131 0.000 2.472 36 V HA 0.509 4.633 4.120 0.006 0.000 0.290 36 V C -0.708 175.277 176.094 -0.181 0.000 1.037 36 V CA -0.518 61.763 62.300 -0.033 0.000 0.908 36 V CB 0.753 32.549 31.823 -0.046 0.000 0.985 36 V HN 0.641 nan 8.190 nan 0.000 0.454 37 F N 2.102 122.019 119.950 -0.055 0.000 2.467 37 F HA 0.738 5.269 4.527 0.006 0.000 0.336 37 F C 0.712 176.477 175.800 -0.059 0.000 1.123 37 F CA -0.796 57.174 58.000 -0.051 0.000 0.964 37 F CB 1.977 40.947 39.000 -0.051 0.000 1.136 37 F HN 0.545 nan 8.300 nan 0.000 0.447 38 G N 3.690 112.544 108.800 0.089 0.000 2.422 38 G HA2 0.689 4.653 3.960 0.006 0.000 0.317 38 G HA3 0.689 4.653 3.960 0.006 0.000 0.317 38 G C -0.809 174.109 174.900 0.030 0.000 1.210 38 G CA -0.725 44.395 45.100 0.034 0.000 0.930 38 G HN 0.361 nan 8.290 nan 0.000 0.468 39 R N 1.686 122.186 120.500 0.001 0.000 2.628 39 R HA 0.440 4.784 4.340 0.006 0.000 0.288 39 R C -1.092 175.175 176.300 -0.055 0.000 0.980 39 R CA -0.822 55.270 56.100 -0.013 0.000 0.891 39 R CB 2.262 32.556 30.300 -0.011 0.000 1.188 39 R HN 0.330 nan 8.270 nan 0.000 0.450 40 V N 4.817 124.705 119.914 -0.042 0.000 2.383 40 V HA 0.390 4.514 4.120 0.006 0.000 0.275 40 V C 0.470 176.518 176.094 -0.077 0.000 1.036 40 V CA -0.634 61.631 62.300 -0.058 0.000 0.889 40 V CB 1.234 33.057 31.823 0.000 0.000 0.985 40 V HN 0.467 nan 8.190 nan 0.000 0.459 41 L N 7.620 128.736 121.223 -0.179 0.000 2.343 41 L HA 0.553 4.896 4.340 0.006 0.000 0.275 41 L C -2.166 174.723 176.870 0.032 0.000 1.056 41 L CA -1.816 52.935 54.840 -0.147 0.000 0.804 41 L CB 1.875 43.715 42.059 -0.364 0.000 1.203 41 L HN 0.410 nan 8.230 nan 0.000 0.440 42 P HA 0.083 nan 4.420 nan 0.000 0.282 42 P C -0.427 176.957 177.300 0.139 0.000 1.249 42 P CA -0.356 62.812 63.100 0.112 0.000 0.806 42 P CB 1.610 33.343 31.700 0.057 0.000 0.984 43 V N 3.777 123.733 119.914 0.070 0.000 1.973 43 V HA 0.089 4.213 4.120 0.006 0.000 0.255 43 V C 0.418 176.327 176.094 -0.308 0.000 1.605 43 V CA 0.221 62.401 62.300 -0.200 0.000 1.542 43 V CB -0.478 31.199 31.823 -0.242 0.000 1.504 43 V HN 0.280 nan 8.190 nan 0.000 0.505 44 V N 2.767 122.505 119.914 -0.294 0.000 2.612 44 V HA 0.444 4.567 4.120 0.006 0.000 0.301 44 V C -0.280 175.627 176.094 -0.311 0.000 1.059 44 V CA -0.867 61.270 62.300 -0.273 0.000 0.886 44 V CB 2.014 33.793 31.823 -0.073 0.000 1.007 44 V HN 0.456 nan 8.190 nan 0.000 0.426 45 F N 3.268 123.054 119.950 -0.274 0.000 2.553 45 F HA 0.466 4.996 4.527 0.006 0.000 0.356 45 F C 1.650 177.379 175.800 -0.119 0.000 1.142 45 F CA 2.125 59.881 58.000 -0.408 0.000 1.322 45 F CB 0.800 39.527 39.000 -0.455 0.000 1.126 45 F HN 0.835 nan 8.300 nan 0.000 0.599 46 G N 1.908 110.859 108.800 0.251 0.000 5.155 46 G HA2 -0.458 3.505 3.960 0.006 0.000 0.239 46 G HA3 -0.458 3.505 3.960 0.006 0.000 0.239 46 G C 1.378 176.389 174.900 0.185 0.000 1.409 46 G CA 0.555 45.794 45.100 0.232 0.000 0.927 46 G HN 0.674 nan 8.290 nan 0.000 0.710 47 K N 1.404 121.874 120.400 0.117 0.000 2.074 47 K HA 0.091 4.415 4.320 0.006 0.000 0.209 47 K C 2.898 179.559 176.600 0.102 0.000 1.048 47 K CA 2.415 58.754 56.287 0.087 0.000 0.926 47 K CB -0.488 32.044 32.500 0.054 0.000 0.713 47 K HN 0.866 nan 8.250 nan 0.000 0.444 48 A N 1.316 124.217 122.820 0.135 0.000 1.972 48 A HA -0.209 4.114 4.320 0.006 0.000 0.219 48 A C 2.027 179.709 177.584 0.162 0.000 1.169 48 A CA 1.870 54.002 52.037 0.159 0.000 0.635 48 A CB -0.466 18.668 19.000 0.223 0.000 0.810 48 A HN 0.437 nan 8.150 nan 0.000 0.446 49 K N -0.118 120.426 120.400 0.241 0.000 2.057 49 K HA -0.171 4.152 4.320 0.006 0.000 0.206 49 K C 1.887 178.518 176.600 0.052 0.000 1.050 49 K CA 1.627 57.971 56.287 0.094 0.000 0.935 49 K CB -0.182 32.395 32.500 0.129 0.000 0.715 49 K HN 0.617 nan 8.250 nan 0.000 0.439 50 E N 0.037 120.282 120.200 0.075 0.000 2.031 50 E HA -0.180 4.173 4.350 0.006 0.000 0.193 50 E C 1.991 178.607 176.600 0.026 0.000 0.994 50 E CA 1.599 58.029 56.400 0.049 0.000 0.800 50 E CB -0.036 29.697 29.700 0.054 0.000 0.752 50 E HN 0.085 nan 8.360 nan 0.000 0.447 51 V N 1.889 121.819 119.914 0.025 0.000 2.332 51 V HA -0.268 3.856 4.120 0.006 0.000 0.248 51 V C 2.325 178.407 176.094 -0.020 0.000 1.055 51 V CA 1.452 63.755 62.300 0.004 0.000 1.038 51 V CB -0.486 31.340 31.823 0.004 0.000 0.651 51 V HN 0.333 nan 8.190 nan 0.000 0.450 52 L N -0.187 121.017 121.223 -0.032 0.000 1.994 52 L HA -0.151 4.193 4.340 0.006 0.000 0.208 52 L C 2.887 179.704 176.870 -0.090 0.000 1.071 52 L CA 1.868 56.664 54.840 -0.073 0.000 0.745 52 L CB -0.447 41.548 42.059 -0.107 0.000 0.892 52 L HN 0.380 nan 8.230 nan 0.000 0.431 53 E N 0.317 120.482 120.200 -0.057 0.000 2.085 53 E HA -0.259 4.095 4.350 0.006 0.000 0.194 53 E C 2.079 178.667 176.600 -0.020 0.000 0.994 53 E CA 1.322 57.701 56.400 -0.036 0.000 0.801 53 E CB -0.188 29.534 29.700 0.037 0.000 0.743 53 E HN 0.543 nan 8.360 nan 0.000 0.453 54 K N 0.181 120.577 120.400 -0.007 0.000 2.057 54 K HA -0.067 4.257 4.320 0.006 0.000 0.207 54 K C 2.341 178.927 176.600 -0.023 0.000 1.049 54 K CA 1.564 57.851 56.287 0.000 0.000 0.931 54 K CB -0.227 32.276 32.500 0.005 0.000 0.714 54 K HN 0.044 nan 8.250 nan 0.000 0.440 55 T N 2.111 116.638 114.554 -0.045 0.000 2.708 55 T HA -0.111 4.242 4.350 0.006 0.000 0.266 55 T C 1.891 176.532 174.700 -0.099 0.000 1.037 55 T CA 1.103 63.163 62.100 -0.067 0.000 1.146 55 T CB -0.214 68.617 68.868 -0.062 0.000 0.865 55 T HN 0.101 nan 8.240 nan 0.000 0.435 56 L N 0.614 121.765 121.223 -0.121 0.000 2.046 56 L HA -0.108 4.236 4.340 0.006 0.000 0.208 56 L C 2.789 179.680 176.870 0.035 0.000 1.077 56 L CA 1.544 56.302 54.840 -0.137 0.000 0.747 56 L CB -0.480 41.304 42.059 -0.459 0.000 0.896 56 L HN 0.371 nan 8.230 nan 0.000 0.432 57 E N 0.232 120.464 120.200 0.053 0.000 2.106 57 E HA -0.266 4.088 4.350 0.006 0.000 0.192 57 E C 2.092 178.704 176.600 0.021 0.000 0.984 57 E CA 1.166 57.655 56.400 0.148 0.000 0.806 57 E CB 0.103 29.886 29.700 0.138 0.000 0.750 57 E HN 0.476 nan 8.360 nan 0.000 0.458 58 E N 0.190 120.371 120.200 -0.032 0.000 2.076 58 E HA -0.129 4.224 4.350 0.006 0.000 0.190 58 E C 2.016 178.530 176.600 -0.142 0.000 0.979 58 E CA 0.998 57.358 56.400 -0.067 0.000 0.807 58 E CB 0.039 29.707 29.700 -0.053 0.000 0.761 58 E HN 0.380 nan 8.360 nan 0.000 0.454 59 I N 0.389 120.829 120.570 -0.218 0.000 2.867 59 I HA -0.048 4.126 4.170 0.006 0.000 0.265 59 I C 0.354 176.256 176.117 -0.359 0.000 1.162 59 I CA 0.231 61.291 61.300 -0.400 0.000 1.471 59 I CB 0.092 37.711 38.000 -0.634 0.000 1.123 59 I HN -0.047 nan 8.210 nan 0.000 0.440 60 K N 0.481 120.717 120.400 -0.273 0.000 3.419 60 K HA -0.155 4.169 4.320 0.006 0.000 0.272 60 K C -2.354 174.065 176.600 -0.302 0.000 0.973 60 K CA -0.281 55.754 56.287 -0.420 0.000 0.749 60 K CB -1.652 30.461 32.500 -0.646 0.000 1.403 60 K HN 0.242 nan 8.250 nan 0.000 0.456 61 P HA 0.007 nan 4.420 nan 0.000 0.272 61 P C 0.348 177.624 177.300 -0.040 0.000 1.223 61 P CA -0.210 62.810 63.100 -0.134 0.000 0.784 61 P CB 0.570 32.192 31.700 -0.130 0.000 0.923 62 D N 0.675 121.051 120.400 -0.040 0.000 2.240 62 D HA 0.095 4.739 4.640 0.006 0.000 0.206 62 D C 0.665 176.960 176.300 -0.008 0.000 0.963 62 D CA 1.217 55.211 54.000 -0.010 0.000 0.863 62 D CB 0.427 41.218 40.800 -0.016 0.000 0.973 62 D HN 0.313 nan 8.370 nan 0.000 0.501 63 I N 0.360 120.911 120.570 -0.031 0.000 2.582 63 I HA 0.439 4.613 4.170 0.006 0.000 0.292 63 I C -0.957 175.102 176.117 -0.096 0.000 1.066 63 I CA -0.926 60.343 61.300 -0.052 0.000 1.053 63 I CB 2.504 40.474 38.000 -0.049 0.000 1.241 63 I HN -0.253 nan 8.210 nan 0.000 0.421 64 A N 7.424 130.157 122.820 -0.145 0.000 2.357 64 A HA 0.793 5.117 4.320 0.006 0.000 0.295 64 A C -0.901 176.418 177.584 -0.442 0.000 1.121 64 A CA -0.322 51.539 52.037 -0.293 0.000 0.742 64 A CB 0.679 19.537 19.000 -0.238 0.000 1.181 64 A HN 0.652 nan 8.150 nan 0.000 0.454 65 I N 4.382 124.657 120.570 -0.492 0.000 2.382 65 I HA 0.287 4.461 4.170 0.006 0.000 0.285 65 I C -0.634 175.124 176.117 -0.598 0.000 1.007 65 I CA -0.519 60.515 61.300 -0.444 0.000 1.142 65 I CB 1.139 38.988 38.000 -0.252 0.000 1.289 65 I HN 0.614 nan 8.210 nan 0.000 0.453 66 H N 5.934 124.792 119.070 -0.353 0.000 2.488 66 H HA 0.477 5.036 4.556 0.006 0.000 0.322 66 H C -0.510 174.118 175.328 -1.167 0.000 1.078 66 H CA -0.535 55.154 56.048 -0.599 0.000 1.260 66 H CB 2.001 31.515 29.762 -0.413 0.000 1.425 66 H HN 0.193 nan 8.280 nan 0.000 0.471 67 V N 2.194 121.678 119.914 -0.717 0.000 2.581 67 V HA 0.724 4.848 4.120 0.006 0.000 0.303 67 V C 0.675 176.644 176.094 -0.208 0.000 1.041 67 V CA -0.744 61.204 62.300 -0.587 0.000 0.907 67 V CB 2.000 33.687 31.823 -0.226 0.000 0.994 67 V HN 0.962 nan 8.190 nan 0.000 0.442 68 G N 1.963 110.811 108.800 0.081 0.000 2.695 68 G HA2 0.614 4.578 3.960 0.006 0.000 0.290 68 G HA3 0.614 4.578 3.960 0.006 0.000 0.290 68 G C -1.771 173.437 174.900 0.513 0.000 1.410 68 G CA -0.790 44.623 45.100 0.522 0.000 0.844 68 G HN 0.688 nan 8.290 nan 0.000 0.478 69 L N 0.915 122.452 121.223 0.523 0.000 2.305 69 L HA 0.646 4.989 4.340 0.006 0.000 0.281 69 L C 0.276 177.374 176.870 0.380 0.000 1.085 69 L CA -0.739 54.351 54.840 0.417 0.000 0.813 69 L CB 1.360 43.663 42.059 0.406 0.000 1.157 69 L HN 0.616 nan 8.230 nan 0.000 0.436 70 A N 6.833 129.748 122.820 0.158 0.000 2.802 70 A HA 0.539 4.862 4.320 0.006 0.000 0.344 70 A C -2.454 174.998 177.584 -0.220 0.000 1.215 70 A CA -1.449 50.528 52.037 -0.101 0.000 0.821 70 A CB 0.098 18.946 19.000 -0.253 0.000 1.099 70 A HN 0.509 nan 8.150 nan 0.000 0.479 71 P HA 0.210 nan 4.420 nan 0.000 0.258 71 P C 1.239 178.336 177.300 -0.339 0.000 1.172 71 P CA 2.232 64.877 63.100 -0.758 0.000 0.762 71 P CB 0.659 32.046 31.700 -0.522 0.000 0.764 72 G N 2.677 111.333 108.800 -0.240 0.000 2.279 72 G HA2 -0.243 3.721 3.960 0.006 0.000 0.223 72 G HA3 -0.243 3.721 3.960 0.006 0.000 0.223 72 G C 0.386 175.294 174.900 0.015 0.000 1.015 72 G CA -0.498 44.594 45.100 -0.012 0.000 0.621 72 G HN 0.540 nan 8.290 nan 0.000 0.506 73 R N 1.232 121.727 120.500 -0.008 0.000 2.491 73 R HA 0.467 4.810 4.340 0.006 0.000 0.283 73 R C 1.893 178.258 176.300 0.107 0.000 1.072 73 R CA 0.705 56.850 56.100 0.076 0.000 1.048 73 R CB 0.822 31.179 30.300 0.094 0.000 0.983 73 R HN 0.432 nan 8.270 nan 0.000 0.450 74 S N 0.965 116.747 115.700 0.138 0.000 2.524 74 S HA 0.264 4.738 4.470 0.006 0.000 0.216 74 S C 0.530 175.223 174.600 0.155 0.000 0.987 74 S CA 0.147 58.422 58.200 0.126 0.000 0.909 74 S CB 0.539 63.789 63.200 0.083 0.000 0.781 74 S HN 0.604 nan 8.310 nan 0.000 0.521 75 A N 0.711 123.671 122.820 0.233 0.000 2.567 75 A HA 0.677 5.001 4.320 0.006 0.000 0.289 75 A C -0.767 176.921 177.584 0.175 0.000 1.177 75 A CA -0.893 51.276 52.037 0.221 0.000 0.694 75 A CB 0.423 19.596 19.000 0.288 0.000 1.292 75 A HN 0.191 nan 8.150 nan 0.000 0.425 76 I N 2.263 122.899 120.570 0.110 0.000 2.618 76 I HA 0.218 4.392 4.170 0.006 0.000 0.284 76 I C 0.627 176.668 176.117 -0.127 0.000 1.146 76 I CA 0.791 62.109 61.300 0.030 0.000 1.425 76 I CB 0.293 38.310 38.000 0.030 0.000 1.383 76 I HN 0.663 nan 8.210 nan 0.000 0.562 77 S N 7.045 122.638 115.700 -0.177 0.000 2.519 77 S HA 0.692 5.165 4.470 0.006 0.000 0.309 77 S C -0.653 173.869 174.600 -0.131 0.000 1.100 77 S CA -0.854 57.085 58.200 -0.434 0.000 1.059 77 S CB 1.590 64.462 63.200 -0.548 0.000 1.008 77 S HN 0.378 nan 8.310 nan 0.000 0.478 78 I N 2.991 123.479 120.570 -0.137 0.000 2.312 78 I HA 0.296 4.469 4.170 0.006 0.000 0.290 78 I C 0.093 176.238 176.117 0.046 0.000 1.008 78 I CA -0.602 60.694 61.300 -0.007 0.000 1.226 78 I CB 1.021 39.009 38.000 -0.020 0.000 1.371 78 I HN 0.574 nan 8.210 nan 0.000 0.468 79 E N 6.101 126.384 120.200 0.138 0.000 2.344 79 E HA 0.072 4.425 4.350 0.006 0.000 0.270 79 E C 0.661 177.357 176.600 0.161 0.000 1.021 79 E CA -0.030 56.469 56.400 0.166 0.000 0.887 79 E CB 1.483 31.314 29.700 0.218 0.000 0.997 79 E HN 0.521 nan 8.360 nan 0.000 0.429 80 R N 3.175 123.776 120.500 0.168 0.000 2.189 80 R HA 0.232 4.576 4.340 0.006 0.000 0.203 80 R C 0.510 177.002 176.300 0.319 0.000 1.012 80 R CA 0.340 56.563 56.100 0.206 0.000 1.015 80 R CB 0.552 30.960 30.300 0.181 0.000 0.938 80 R HN 0.588 nan 8.270 nan 0.000 0.472 81 I N 0.327 121.049 120.570 0.254 0.000 2.752 81 I HA 0.462 4.636 4.170 0.006 0.000 0.295 81 I C -1.877 174.340 176.117 0.167 0.000 1.219 81 I CA -0.961 60.474 61.300 0.224 0.000 1.030 81 I CB 2.258 40.362 38.000 0.174 0.000 1.259 81 I HN 0.067 nan 8.210 nan 0.000 0.423 82 A N 6.925 129.860 122.820 0.191 0.000 2.318 82 A HA 0.714 5.038 4.320 0.006 0.000 0.324 82 A C -0.906 176.840 177.584 0.270 0.000 1.170 82 A CA -0.502 51.681 52.037 0.243 0.000 0.810 82 A CB 1.376 20.571 19.000 0.326 0.000 1.198 82 A HN 0.804 nan 8.150 nan 0.000 0.484 83 V N 0.892 120.894 119.914 0.147 0.000 2.630 83 V HA 0.540 4.663 4.120 0.006 0.000 0.305 83 V C 0.124 176.062 176.094 -0.260 0.000 1.046 83 V CA -0.939 61.361 62.300 -0.000 0.000 0.934 83 V CB 1.756 33.555 31.823 -0.039 0.000 1.003 83 V HN 0.772 nan 8.190 nan 0.000 0.451 84 N N 3.202 121.608 118.700 -0.490 0.000 3.103 84 N HA 0.555 5.298 4.740 0.006 0.000 0.305 84 N C -0.330 174.930 175.510 -0.416 0.000 1.232 84 N CA 0.771 53.306 53.050 -0.859 0.000 1.190 84 N CB -0.364 37.714 38.487 -0.681 0.000 1.461 84 N HN 1.245 nan 8.380 nan 0.000 0.538 85 A N 1.593 124.238 122.820 -0.292 0.000 2.605 85 A HA 0.632 4.956 4.320 0.006 0.000 0.294 85 A C -1.298 176.231 177.584 -0.091 0.000 1.062 85 A CA -0.665 51.274 52.037 -0.163 0.000 0.682 85 A CB 0.970 19.896 19.000 -0.123 0.000 1.278 85 A HN 0.271 nan 8.150 nan 0.000 0.410 86 I N 1.243 121.753 120.570 -0.101 0.000 2.466 86 I HA 0.487 4.661 4.170 0.006 0.000 0.289 86 I C -1.303 174.749 176.117 -0.108 0.000 1.026 86 I CA -0.276 60.958 61.300 -0.111 0.000 1.078 86 I CB 2.315 40.138 38.000 -0.295 0.000 1.249 86 I HN 0.615 nan 8.210 nan 0.000 0.429 87 D N 5.503 125.880 120.400 -0.038 0.000 2.668 87 D HA 0.365 5.009 4.640 0.006 0.000 0.247 87 D C -0.432 175.890 176.300 0.038 0.000 1.268 87 D CA -0.153 53.831 54.000 -0.026 0.000 0.842 87 D CB 1.276 42.061 40.800 -0.024 0.000 1.399 87 D HN 0.583 nan 8.370 nan 0.000 0.530 88 A N 2.485 125.351 122.820 0.076 0.000 2.454 88 A HA 0.258 4.581 4.320 0.006 0.000 0.260 88 A C 1.476 179.097 177.584 0.062 0.000 1.106 88 A CA -0.217 51.936 52.037 0.194 0.000 0.780 88 A CB 0.610 19.843 19.000 0.389 0.000 1.044 88 A HN 0.539 nan 8.150 nan 0.000 0.498 89 R N 1.694 122.183 120.500 -0.019 0.000 2.119 89 R HA 0.070 4.414 4.340 0.006 0.000 0.222 89 R C 0.536 176.812 176.300 -0.040 0.000 1.088 89 R CA 1.334 57.405 56.100 -0.048 0.000 0.984 89 R CB -0.187 30.059 30.300 -0.089 0.000 0.884 89 R HN 0.873 nan 8.270 nan 0.000 0.447 90 I N -2.348 118.183 120.570 -0.065 0.000 3.002 90 I HA 0.589 4.762 4.170 0.006 0.000 0.310 90 I C -2.708 173.492 176.117 0.138 0.000 1.087 90 I CA -3.141 58.157 61.300 -0.004 0.000 1.017 90 I CB 2.370 40.337 38.000 -0.056 0.000 1.226 90 I HN -0.199 nan 8.210 nan 0.000 0.443 91 P HA 0.162 nan 4.420 nan 0.000 0.276 91 P C -1.237 176.242 177.300 0.298 0.000 1.261 91 P CA -0.037 63.194 63.100 0.218 0.000 0.800 91 P CB 0.705 32.483 31.700 0.131 0.000 1.066 92 D N -0.576 119.968 120.400 0.241 0.000 2.440 92 D HA 0.018 4.661 4.640 0.006 0.000 0.269 92 D C 0.645 176.994 176.300 0.081 0.000 1.249 92 D CA -0.412 53.630 54.000 0.070 0.000 1.055 92 D CB -0.779 39.899 40.800 -0.204 0.000 1.104 92 D HN 0.315 nan 8.370 nan 0.000 0.561 93 N N -0.981 117.733 118.700 0.024 0.000 2.571 93 N HA -0.069 4.674 4.740 0.006 0.000 0.189 93 N C 0.427 175.967 175.510 0.050 0.000 1.154 93 N CA 0.208 53.295 53.050 0.061 0.000 0.907 93 N CB 0.253 38.777 38.487 0.061 0.000 0.977 93 N HN 0.351 nan 8.380 nan 0.000 0.449 94 E N -0.644 119.581 120.200 0.042 0.000 2.498 94 E HA 0.103 4.457 4.350 0.006 0.000 0.203 94 E C 1.173 177.805 176.600 0.055 0.000 1.013 94 E CA 0.011 56.438 56.400 0.045 0.000 0.927 94 E CB 0.917 30.642 29.700 0.040 0.000 1.012 94 E HN 0.376 nan 8.360 nan 0.000 0.482 95 G N 2.554 111.396 108.800 0.069 0.000 2.175 95 G HA2 -0.283 3.681 3.960 0.006 0.000 0.244 95 G HA3 -0.283 3.681 3.960 0.006 0.000 0.244 95 G C 0.212 175.158 174.900 0.077 0.000 0.982 95 G CA 0.397 45.538 45.100 0.069 0.000 0.641 95 G HN 0.308 nan 8.290 nan 0.000 0.527 96 K N 0.129 120.586 120.400 0.095 0.000 2.205 96 K HA 0.657 4.980 4.320 0.006 0.000 0.279 96 K C -0.372 176.309 176.600 0.134 0.000 1.027 96 K CA -0.681 55.662 56.287 0.093 0.000 0.932 96 K CB 1.846 34.395 32.500 0.082 0.000 1.032 96 K HN 0.110 nan 8.250 nan 0.000 0.466 97 K N 4.485 124.927 120.400 0.070 0.000 2.527 97 K HA 0.267 4.590 4.320 0.006 0.000 0.240 97 K C -1.020 175.556 176.600 -0.040 0.000 0.989 97 K CA -0.434 55.892 56.287 0.066 0.000 0.985 97 K CB 0.602 33.137 32.500 0.057 0.000 1.221 97 K HN 0.643 nan 8.250 nan 0.000 0.458 98 I N 3.566 124.037 120.570 -0.164 0.000 2.395 98 I HA 0.155 4.329 4.170 0.006 0.000 0.289 98 I C -0.008 175.994 176.117 -0.193 0.000 1.023 98 I CA -0.213 60.922 61.300 -0.276 0.000 1.350 98 I CB 1.151 38.792 38.000 -0.598 0.000 1.409 98 I HN 0.478 nan 8.210 nan 0.000 0.507 99 E N 5.265 125.384 120.200 -0.135 0.000 2.210 99 E HA 0.218 4.571 4.350 0.006 0.000 0.266 99 E C -1.273 175.270 176.600 -0.094 0.000 0.883 99 E CA -0.877 55.467 56.400 -0.093 0.000 0.761 99 E CB 1.489 31.154 29.700 -0.058 0.000 1.156 99 E HN 0.466 nan 8.360 nan 0.000 0.412 100 D N 2.517 122.866 120.400 -0.084 0.000 3.003 100 D HA -0.208 4.435 4.640 0.006 0.000 0.223 100 D C -0.595 175.650 176.300 -0.091 0.000 1.204 100 D CA 1.376 55.328 54.000 -0.079 0.000 0.828 100 D CB -0.524 40.240 40.800 -0.060 0.000 0.918 100 D HN 0.499 nan 8.370 nan 0.000 0.401 101 E N 0.171 120.302 120.200 -0.115 0.000 2.331 101 E HA 0.431 4.785 4.350 0.006 0.000 0.275 101 E C -2.579 173.947 176.600 -0.124 0.000 0.895 101 E CA -1.868 54.462 56.400 -0.117 0.000 0.753 101 E CB 2.558 32.174 29.700 -0.141 0.000 1.216 101 E HN -0.104 nan 8.360 nan 0.000 0.434 102 P HA 0.153 nan 4.420 nan 0.000 0.276 102 P C 0.239 177.467 177.300 -0.121 0.000 1.244 102 P CA -0.006 63.011 63.100 -0.138 0.000 0.801 102 P CB 1.258 32.886 31.700 -0.121 0.000 1.006 103 I N 0.231 120.698 120.570 -0.171 0.000 2.429 103 I HA -0.017 4.157 4.170 0.006 0.000 0.247 103 I C 0.647 176.737 176.117 -0.045 0.000 1.099 103 I CA 1.100 62.360 61.300 -0.067 0.000 1.422 103 I CB 0.096 38.012 38.000 -0.140 0.000 1.112 103 I HN 0.024 nan 8.210 nan 0.000 0.430 104 V N 2.621 122.472 119.914 -0.105 0.000 2.357 104 V HA 0.301 4.425 4.120 0.006 0.000 0.281 104 V C -2.477 173.573 176.094 -0.074 0.000 1.015 104 V CA -1.563 60.697 62.300 -0.066 0.000 0.827 104 V CB 0.958 32.703 31.823 -0.130 0.000 1.018 104 V HN -0.004 nan 8.190 nan 0.000 0.432 105 P HA 0.197 nan 4.420 nan 0.000 0.262 105 P C 1.147 178.432 177.300 -0.026 0.000 1.182 105 P CA 1.565 64.640 63.100 -0.042 0.000 0.761 105 P CB 0.696 32.380 31.700 -0.027 0.000 0.795 106 G N 1.697 110.479 108.800 -0.030 0.000 2.234 106 G HA2 -0.241 3.722 3.960 0.006 0.000 0.260 106 G HA3 -0.241 3.722 3.960 0.006 0.000 0.260 106 G C 0.543 175.442 174.900 -0.001 0.000 0.987 106 G CA 0.135 45.227 45.100 -0.012 0.000 0.625 106 G HN 0.858 nan 8.290 nan 0.000 0.532 107 A N 0.730 123.546 122.820 -0.007 0.000 2.296 107 A HA 0.706 5.030 4.320 0.006 0.000 0.264 107 A C -1.448 176.132 177.584 -0.007 0.000 1.097 107 A CA -0.540 51.512 52.037 0.026 0.000 0.811 107 A CB 0.021 18.997 19.000 -0.039 0.000 1.072 107 A HN 0.218 nan 8.150 nan 0.000 0.495 108 P HA 0.105 nan 4.420 nan 0.000 0.266 108 P C 0.784 177.993 177.300 -0.152 0.000 1.195 108 P CA 0.254 63.249 63.100 -0.176 0.000 0.768 108 P CB 0.375 31.811 31.700 -0.440 0.000 0.838 109 T N 0.491 114.952 114.554 -0.155 0.000 2.737 109 T HA 0.007 4.361 4.350 0.006 0.000 0.269 109 T C 0.752 175.373 174.700 -0.133 0.000 1.040 109 T CA 1.793 63.807 62.100 -0.143 0.000 1.142 109 T CB -0.153 68.641 68.868 -0.123 0.000 0.861 109 T HN 0.664 nan 8.240 nan 0.000 0.456 110 A N -0.788 121.923 122.820 -0.182 0.000 2.610 110 A HA 0.715 5.039 4.320 0.006 0.000 0.291 110 A C -2.146 175.241 177.584 -0.329 0.000 1.086 110 A CA -0.885 51.078 52.037 -0.124 0.000 0.677 110 A CB 0.996 19.903 19.000 -0.155 0.000 1.278 110 A HN 0.254 nan 8.150 nan 0.000 0.414 111 Y N -0.771 119.510 120.300 -0.031 0.000 2.477 111 Y HA 0.588 5.141 4.550 0.006 0.000 0.347 111 Y C -0.478 175.379 175.900 -0.071 0.000 0.981 111 Y CA -0.402 57.644 58.100 -0.091 0.000 1.033 111 Y CB 2.179 40.587 38.460 -0.086 0.000 1.245 111 Y HN 0.644 nan 8.280 nan 0.000 0.455 112 F N 1.204 121.286 119.950 0.221 0.000 2.375 112 F HA 0.244 4.775 4.527 0.007 0.000 0.333 112 F C 0.908 176.781 175.800 0.122 0.000 1.104 112 F CA -0.527 57.558 58.000 0.141 0.000 1.149 112 F CB 1.217 40.277 39.000 0.101 0.000 1.190 112 F HN 0.368 nan 8.300 nan 0.000 0.533 113 S N 0.874 116.774 115.700 0.332 0.000 2.560 113 S HA 0.016 4.490 4.470 0.006 0.000 0.284 113 S C 0.954 175.640 174.600 0.143 0.000 1.327 113 S CA -0.221 58.096 58.200 0.195 0.000 1.055 113 S CB 0.579 63.877 63.200 0.164 0.000 0.868 113 S HN 0.794 nan 8.310 nan 0.000 0.506 114 T N 3.338 117.945 114.554 0.089 0.000 3.086 114 T HA 0.312 4.665 4.350 0.006 0.000 0.250 114 T C 0.624 175.340 174.700 0.027 0.000 1.074 114 T CA -0.265 61.868 62.100 0.055 0.000 0.988 114 T CB -0.412 68.476 68.868 0.033 0.000 0.988 114 T HN 0.478 nan 8.240 nan 0.000 0.530 115 L N 2.548 123.787 121.223 0.027 0.000 2.436 115 L HA 0.339 4.682 4.340 0.006 0.000 0.265 115 L C -1.796 175.075 176.870 0.000 0.000 1.168 115 L CA -2.330 52.512 54.840 0.004 0.000 0.815 115 L CB 0.316 42.375 42.059 0.000 0.000 1.109 115 L HN -0.043 nan 8.230 nan 0.000 0.462 116 P HA 0.068 nan 4.420 nan 0.000 0.231 116 P C 1.001 178.287 177.300 -0.024 0.000 1.811 116 P CA -0.117 62.971 63.100 -0.019 0.000 1.051 116 P CB -0.235 31.452 31.700 -0.022 0.000 1.951 117 I N -0.741 119.819 120.570 -0.016 0.000 2.248 117 I HA -0.256 3.918 4.170 0.006 0.000 0.248 117 I C 1.527 177.623 176.117 -0.034 0.000 1.107 117 I CA 1.505 62.794 61.300 -0.017 0.000 1.373 117 I CB -0.737 37.266 38.000 0.004 0.000 1.055 117 I HN -0.075 nan 8.210 nan 0.000 0.418 118 K N 1.818 122.197 120.400 -0.035 0.000 2.097 118 K HA -0.062 4.261 4.320 0.006 0.000 0.205 118 K C 2.070 178.634 176.600 -0.060 0.000 1.050 118 K CA 1.447 57.708 56.287 -0.043 0.000 0.938 118 K CB -0.341 32.141 32.500 -0.031 0.000 0.718 118 K HN 0.521 nan 8.250 nan 0.000 0.442 119 K N 0.513 120.884 120.400 -0.049 0.000 2.097 119 K HA 0.013 4.337 4.320 0.006 0.000 0.205 119 K C 2.274 178.834 176.600 -0.067 0.000 1.050 119 K CA 0.845 57.101 56.287 -0.051 0.000 0.938 119 K CB -0.142 32.337 32.500 -0.035 0.000 0.718 119 K HN 0.057 nan 8.250 nan 0.000 0.442 120 I N 1.331 121.863 120.570 -0.064 0.000 2.142 120 I HA -0.324 3.850 4.170 0.006 0.000 0.240 120 I C 2.726 178.777 176.117 -0.110 0.000 1.078 120 I CA 1.271 62.529 61.300 -0.069 0.000 1.343 120 I CB -0.225 37.741 38.000 -0.056 0.000 1.046 120 I HN 0.237 nan 8.210 nan 0.000 0.405 121 M N 0.782 120.295 119.600 -0.145 0.000 2.080 121 M HA -0.263 4.221 4.480 0.006 0.000 0.260 121 M C 2.425 178.423 176.300 -0.504 0.000 1.068 121 M CA 1.869 57.001 55.300 -0.279 0.000 1.109 121 M CB -0.244 32.216 32.600 -0.233 0.000 1.342 121 M HN 0.039 nan 8.290 nan 0.000 0.405 122 K N 0.619 120.827 120.400 -0.321 0.000 2.097 122 K HA -0.230 4.093 4.320 0.006 0.000 0.206 122 K C 1.915 178.445 176.600 -0.116 0.000 1.049 122 K CA 1.732 57.883 56.287 -0.226 0.000 0.933 122 K CB -0.208 32.239 32.500 -0.090 0.000 0.717 122 K HN 0.229 nan 8.250 nan 0.000 0.442 123 K N 1.026 121.371 120.400 -0.092 0.000 2.097 123 K HA 0.004 4.328 4.320 0.006 0.000 0.205 123 K C 2.160 178.749 176.600 -0.018 0.000 1.050 123 K CA 0.898 57.162 56.287 -0.039 0.000 0.938 123 K CB -0.191 32.286 32.500 -0.038 0.000 0.718 123 K HN 0.138 nan 8.250 nan 0.000 0.442 124 L N -0.407 120.790 121.223 -0.043 0.000 2.093 124 L HA -0.177 4.167 4.340 0.006 0.000 0.208 124 L C 2.216 179.161 176.870 0.125 0.000 1.085 124 L CA 1.493 56.345 54.840 0.020 0.000 0.755 124 L CB -0.517 41.549 42.059 0.012 0.000 0.904 124 L HN 0.410 nan 8.230 nan 0.000 0.435 125 H N -0.277 118.805 119.070 0.020 0.000 2.352 125 H HA -0.178 4.381 4.556 0.005 0.000 0.299 125 H C 2.104 177.441 175.328 0.016 0.000 1.097 125 H CA 1.200 57.262 56.048 0.023 0.000 1.311 125 H CB 0.169 29.948 29.762 0.027 0.000 1.377 125 H HN 0.418 nan 8.280 nan 0.000 0.504 126 E N 0.524 120.809 120.200 0.140 0.000 2.153 126 E HA -0.124 4.230 4.350 0.006 0.000 0.194 126 E C 1.877 178.510 176.600 0.055 0.000 0.988 126 E CA 0.410 56.856 56.400 0.076 0.000 0.811 126 E CB 0.156 29.884 29.700 0.046 0.000 0.746 126 E HN 0.287 nan 8.360 nan 0.000 0.466 127 R N -0.317 120.216 120.500 0.055 0.000 2.313 127 R HA 0.041 4.385 4.340 0.006 0.000 0.199 127 R C 0.971 177.297 176.300 0.043 0.000 0.958 127 R CA 0.714 56.836 56.100 0.038 0.000 1.047 127 R CB 0.357 30.673 30.300 0.027 0.000 0.955 127 R HN 0.295 nan 8.270 nan 0.000 0.481 128 G N 1.687 110.523 108.800 0.060 0.000 2.160 128 G HA2 -0.246 3.718 3.960 0.006 0.000 0.244 128 G HA3 -0.246 3.718 3.960 0.006 0.000 0.244 128 G C 0.073 175.006 174.900 0.055 0.000 1.022 128 G CA -0.081 45.047 45.100 0.047 0.000 0.741 128 G HN 0.291 nan 8.290 nan 0.000 0.508 129 I N 2.125 122.747 120.570 0.087 0.000 2.328 129 I HA 0.261 4.434 4.170 0.006 0.000 0.287 129 I C -1.765 174.441 176.117 0.148 0.000 1.012 129 I CA -2.386 58.969 61.300 0.091 0.000 1.195 129 I CB 1.593 39.635 38.000 0.071 0.000 1.350 129 I HN -0.088 nan 8.210 nan 0.000 0.464 130 P HA 0.159 nan 4.420 nan 0.000 0.264 130 P C -0.752 176.678 177.300 0.216 0.000 1.193 130 P CA 0.152 63.335 63.100 0.137 0.000 0.763 130 P CB 1.124 32.882 31.700 0.097 0.000 0.810 131 A N 3.675 126.697 122.820 0.338 0.000 2.604 131 A HA 0.775 5.098 4.320 0.006 0.000 0.295 131 A C -1.608 176.229 177.584 0.422 0.000 1.067 131 A CA -0.619 51.588 52.037 0.284 0.000 0.683 131 A CB 1.338 20.422 19.000 0.139 0.000 1.281 131 A HN 0.629 nan 8.150 nan 0.000 0.407 132 Y N -1.045 119.342 120.300 0.145 0.000 2.705 132 Y HA 0.815 5.368 4.550 0.005 0.000 0.332 132 Y C -1.450 174.505 175.900 0.091 0.000 1.221 132 Y CA -1.540 56.634 58.100 0.124 0.000 1.059 132 Y CB 0.595 39.122 38.460 0.111 0.000 1.298 132 Y HN 0.427 nan 8.280 nan 0.000 0.459 133 I N 2.284 122.977 120.570 0.205 0.000 2.325 133 I HA 0.383 4.556 4.170 0.006 0.000 0.291 133 I C 0.153 176.378 176.117 0.179 0.000 1.019 133 I CA 0.073 61.432 61.300 0.098 0.000 1.302 133 I CB 1.282 39.346 38.000 0.107 0.000 1.401 133 I HN 0.647 nan 8.210 nan 0.000 0.485 134 S N 4.652 120.387 115.700 0.059 0.000 2.508 134 S HA 0.386 4.860 4.470 0.006 0.000 0.284 134 S C 0.589 175.276 174.600 0.144 0.000 1.192 134 S CA -0.466 57.820 58.200 0.143 0.000 1.070 134 S CB 0.274 63.519 63.200 0.075 0.000 1.004 134 S HN 0.674 nan 8.310 nan 0.000 0.493 135 N N 2.051 120.841 118.700 0.151 0.000 2.235 135 N HA 0.187 4.930 4.740 0.006 0.000 0.209 135 N C -0.955 174.624 175.510 0.115 0.000 1.122 135 N CA -0.211 52.922 53.050 0.138 0.000 0.845 135 N CB 0.758 39.323 38.487 0.130 0.000 1.004 135 N HN 0.389 nan 8.380 nan 0.000 0.499 136 S N -0.227 115.534 115.700 0.103 0.000 2.626 136 S HA 0.504 4.978 4.470 0.006 0.000 0.275 136 S C -0.615 174.022 174.600 0.063 0.000 1.175 136 S CA -0.642 57.602 58.200 0.073 0.000 0.982 136 S CB 1.051 64.283 63.200 0.053 0.000 1.093 136 S HN 0.137 nan 8.310 nan 0.000 0.472 137 A N 3.162 126.015 122.820 0.055 0.000 2.415 137 A HA 0.695 5.018 4.320 0.006 0.000 0.248 137 A C 1.331 178.926 177.584 0.018 0.000 1.299 137 A CA 0.467 52.537 52.037 0.054 0.000 0.899 137 A CB -1.185 17.790 19.000 -0.041 0.000 0.997 137 A HN 2.242 nan 8.150 nan 0.000 0.506 138 G N -1.002 107.802 108.800 0.006 0.000 2.725 138 G HA2 -0.135 3.829 3.960 0.006 0.000 0.220 138 G HA3 -0.135 3.829 3.960 0.006 0.000 0.220 138 G C -0.093 174.830 174.900 0.038 0.000 1.357 138 G CA -0.197 44.908 45.100 0.008 0.000 0.866 138 G HN 0.661 nan 8.290 nan 0.000 0.548 139 L N 0.080 121.345 121.223 0.070 0.000 3.288 139 L HA 0.373 4.717 4.340 0.006 0.000 0.293 139 L C 0.490 177.485 176.870 0.207 0.000 1.294 139 L CA -0.423 54.473 54.840 0.093 0.000 1.006 139 L CB 0.083 42.169 42.059 0.045 0.000 1.407 139 L HN 0.557 nan 8.230 nan 0.000 0.592 140 Y N -0.141 120.175 120.300 0.027 0.000 2.956 140 Y HA 0.309 4.862 4.550 0.006 0.000 0.381 140 Y C 1.350 177.230 175.900 -0.034 0.000 1.244 140 Y CA -0.211 57.908 58.100 0.031 0.000 1.291 140 Y CB 0.397 38.791 38.460 -0.110 0.000 1.454 140 Y HN -0.109 nan 8.280 nan 0.000 0.797 141 L N -0.232 120.556 121.223 -0.725 0.000 2.141 141 L HA -0.143 4.201 4.340 0.006 0.000 0.209 141 L C 2.231 178.956 176.870 -0.242 0.000 1.094 141 L CA 1.436 55.871 54.840 -0.674 0.000 0.763 141 L CB -0.522 40.818 42.059 -1.198 0.000 0.908 141 L HN 0.483 nan 8.230 nan 0.000 0.437 142 S N -0.108 115.404 115.700 -0.313 0.000 2.348 142 S HA -0.232 4.242 4.470 0.006 0.000 0.221 142 S C 1.757 176.167 174.600 -0.316 0.000 1.033 142 S CA 1.871 59.884 58.200 -0.312 0.000 1.010 142 S CB -0.461 62.432 63.200 -0.511 0.000 0.891 142 S HN 0.486 nan 8.310 nan 0.000 0.442 143 N N 0.254 118.857 118.700 -0.161 0.000 2.120 143 N HA -0.169 4.574 4.740 0.006 0.000 0.188 143 N C 1.580 177.176 175.510 0.144 0.000 1.024 143 N CA 1.332 54.368 53.050 -0.023 0.000 0.852 143 N CB -0.421 38.091 38.487 0.041 0.000 1.003 143 N HN 0.424 nan 8.380 nan 0.000 0.424 144 Y N 1.110 121.435 120.300 0.042 0.000 2.030 144 Y HA -0.285 4.269 4.550 0.006 0.000 0.274 144 Y C 2.418 178.396 175.900 0.130 0.000 1.153 144 Y CA 2.504 60.671 58.100 0.112 0.000 1.115 144 Y CB -1.015 37.515 38.460 0.116 0.000 0.969 144 Y HN 0.086 nan 8.280 nan 0.000 0.488 145 V N -0.617 119.393 119.914 0.160 0.000 2.407 145 V HA -0.305 3.819 4.120 0.006 0.000 0.248 145 V C 2.351 178.394 176.094 -0.086 0.000 1.055 145 V CA 2.207 64.484 62.300 -0.037 0.000 1.049 145 V CB -1.020 30.827 31.823 0.041 0.000 0.662 145 V HN 0.653 nan 8.190 nan 0.000 0.455 146 M N -0.776 118.887 119.600 0.104 0.000 2.108 146 M HA -0.192 4.291 4.480 0.006 0.000 0.261 146 M C 2.262 178.628 176.300 0.109 0.000 1.066 146 M CA 2.618 58.028 55.300 0.183 0.000 1.107 146 M CB -0.422 32.304 32.600 0.210 0.000 1.356 146 M HN 0.549 nan 8.290 nan 0.000 0.406 147 Y N 1.025 121.342 120.300 0.028 0.000 2.133 147 Y HA -0.199 4.354 4.550 0.005 0.000 0.287 147 Y C 1.879 177.784 175.900 0.008 0.000 1.134 147 Y CA 2.020 60.156 58.100 0.061 0.000 1.133 147 Y CB -0.425 38.067 38.460 0.053 0.000 0.987 147 Y HN 0.199 nan 8.280 nan 0.000 0.502 148 L N -0.983 120.234 121.223 -0.011 0.000 2.079 148 L HA -0.267 4.076 4.340 0.006 0.000 0.210 148 L C 2.793 179.594 176.870 -0.115 0.000 1.081 148 L CA 1.658 56.450 54.840 -0.080 0.000 0.752 148 L CB -0.851 41.092 42.059 -0.193 0.000 0.896 148 L HN 0.220 nan 8.230 nan 0.000 0.433 149 S N 0.036 115.650 115.700 -0.143 0.000 2.355 149 S HA -0.116 4.357 4.470 0.006 0.000 0.222 149 S C 1.972 176.488 174.600 -0.141 0.000 1.031 149 S CA 1.137 59.282 58.200 -0.091 0.000 0.993 149 S CB -0.170 63.065 63.200 0.059 0.000 0.859 149 S HN 0.299 nan 8.310 nan 0.000 0.453 150 L N 0.366 121.445 121.223 -0.241 0.000 2.141 150 L HA -0.066 4.278 4.340 0.006 0.000 0.209 150 L C 2.506 178.887 176.870 -0.814 0.000 1.094 150 L CA 1.539 56.103 54.840 -0.460 0.000 0.763 150 L CB -0.517 41.265 42.059 -0.462 0.000 0.908 150 L HN 0.452 nan 8.230 nan 0.000 0.437 151 H N -1.054 117.499 119.070 -0.862 0.000 2.395 151 H HA -0.212 4.347 4.556 0.006 0.000 0.299 151 H C 2.278 177.385 175.328 -0.368 0.000 1.070 151 H CA 1.966 57.596 56.048 -0.697 0.000 1.356 151 H CB 0.009 29.535 29.762 -0.393 0.000 1.401 151 H HN 0.335 nan 8.280 nan 0.000 0.524 152 H N -1.042 117.790 119.070 -0.397 0.000 2.387 152 H HA -0.085 4.475 4.556 0.006 0.000 0.299 152 H C 2.508 177.554 175.328 -0.470 0.000 1.090 152 H CA 1.605 57.406 56.048 -0.411 0.000 1.332 152 H CB -0.058 29.515 29.762 -0.316 0.000 1.386 152 H HN 0.309 nan 8.280 nan 0.000 0.516 153 S N -0.656 114.891 115.700 -0.255 0.000 2.355 153 S HA -0.114 4.359 4.470 0.006 0.000 0.222 153 S C 2.317 176.750 174.600 -0.278 0.000 1.031 153 S CA 0.983 59.037 58.200 -0.243 0.000 0.993 153 S CB -0.580 62.504 63.200 -0.192 0.000 0.859 153 S HN 0.601 nan 8.310 nan 0.000 0.453 154 A N -0.090 122.519 122.820 -0.352 0.000 2.014 154 A HA 0.041 4.365 4.320 0.006 0.000 0.218 154 A C 2.272 179.703 177.584 -0.255 0.000 1.163 154 A CA 1.870 53.760 52.037 -0.244 0.000 0.652 154 A CB -1.012 17.881 19.000 -0.177 0.000 0.808 154 A HN 0.565 nan 8.150 nan 0.000 0.449 155 T N -0.589 113.718 114.554 -0.412 0.000 2.901 155 T HA 0.008 4.362 4.350 0.006 0.000 0.252 155 T C 1.695 176.177 174.700 -0.364 0.000 1.035 155 T CA 1.129 62.980 62.100 -0.414 0.000 1.142 155 T CB -0.012 68.493 68.868 -0.605 0.000 0.869 155 T HN 0.289 nan 8.240 nan 0.000 0.442 156 K N 0.221 120.323 120.400 -0.497 0.000 2.361 156 K HA 0.325 4.649 4.320 0.006 0.000 0.194 156 K C 1.514 177.981 176.600 -0.221 0.000 1.032 156 K CA 0.633 56.657 56.287 -0.437 0.000 1.048 156 K CB 0.581 32.580 32.500 -0.834 0.000 0.842 156 K HN 0.448 nan 8.250 nan 0.000 0.526 157 G N 1.710 110.390 108.800 -0.199 0.000 2.175 157 G HA2 -0.284 3.680 3.960 0.006 0.000 0.244 157 G HA3 -0.284 3.680 3.960 0.006 0.000 0.244 157 G C -0.182 174.754 174.900 0.060 0.000 0.982 157 G CA 0.672 45.745 45.100 -0.045 0.000 0.641 157 G HN 0.395 nan 8.290 nan 0.000 0.527 158 Y N -1.567 118.721 120.300 -0.020 0.000 2.552 158 Y HA 0.780 5.334 4.550 0.006 0.000 0.337 158 Y C -2.950 172.998 175.900 0.079 0.000 1.094 158 Y CA -2.712 55.394 58.100 0.010 0.000 1.028 158 Y CB 0.954 39.416 38.460 0.004 0.000 1.321 158 Y HN 0.083 nan 8.280 nan 0.000 0.456 159 P HA 0.186 nan 4.420 nan 0.000 0.274 159 P C -0.483 176.851 177.300 0.058 0.000 1.246 159 P CA -0.247 62.936 63.100 0.140 0.000 0.795 159 P CB 1.812 33.543 31.700 0.052 0.000 1.006 160 K N 0.293 120.722 120.400 0.048 0.000 2.148 160 K HA 0.040 4.364 4.320 0.006 0.000 0.204 160 K C 0.941 177.541 176.600 0.001 0.000 1.050 160 K CA 1.329 57.628 56.287 0.020 0.000 0.942 160 K CB -0.143 32.367 32.500 0.017 0.000 0.724 160 K HN 0.488 nan 8.250 nan 0.000 0.446 161 M N 0.097 119.693 119.600 -0.006 0.000 2.395 161 M HA 0.239 4.722 4.480 0.006 0.000 0.307 161 M C -1.053 175.230 176.300 -0.027 0.000 1.091 161 M CA -0.506 54.786 55.300 -0.014 0.000 0.919 161 M CB 2.581 35.170 32.600 -0.018 0.000 1.662 161 M HN -0.193 nan 8.290 nan 0.000 0.440 162 S N 1.314 117.005 115.700 -0.016 0.000 2.546 162 S HA 0.947 5.421 4.470 0.006 0.000 0.272 162 S C -0.949 173.676 174.600 0.041 0.000 1.140 162 S CA -0.353 57.842 58.200 -0.008 0.000 0.920 162 S CB 1.908 65.113 63.200 0.008 0.000 1.083 162 S HN 0.998 nan 8.310 nan 0.000 0.476 163 G N 1.992 110.825 108.800 0.055 0.000 2.600 163 G HA2 0.681 4.645 3.960 0.006 0.000 0.293 163 G HA3 0.681 4.645 3.960 0.006 0.000 0.293 163 G C -2.341 172.670 174.900 0.185 0.000 1.408 163 G CA -0.520 44.655 45.100 0.125 0.000 0.782 163 G HN 0.626 nan 8.290 nan 0.000 0.482 164 F N -0.262 119.726 119.950 0.063 0.000 2.565 164 F HA 0.813 5.344 4.527 0.006 0.000 0.313 164 F C -0.773 175.021 175.800 -0.011 0.000 1.091 164 F CA -1.118 56.909 58.000 0.044 0.000 0.915 164 F CB 2.040 41.073 39.000 0.056 0.000 1.208 164 F HN 0.333 nan 8.300 nan 0.000 0.453 165 I N 4.507 125.025 120.570 -0.087 0.000 2.499 165 I HA 0.284 4.457 4.170 0.006 0.000 0.288 165 I C -1.153 175.010 176.117 0.077 0.000 1.048 165 I CA -0.593 60.724 61.300 0.029 0.000 1.062 165 I CB 2.076 40.029 38.000 -0.079 0.000 1.238 165 I HN 0.588 nan 8.210 nan 0.000 0.426 166 H N 4.213 123.432 119.070 0.248 0.000 2.458 166 H HA 0.608 5.167 4.556 0.006 0.000 0.330 166 H C -0.535 174.860 175.328 0.112 0.000 1.111 166 H CA -0.499 55.697 56.048 0.246 0.000 1.245 166 H CB 1.867 31.750 29.762 0.201 0.000 1.456 166 H HN 0.382 nan 8.280 nan 0.000 0.488 167 V N 1.968 122.042 119.914 0.267 0.000 2.815 167 V HA 0.654 4.778 4.120 0.006 0.000 0.314 167 V C -2.802 173.380 176.094 0.146 0.000 1.064 167 V CA -2.684 59.714 62.300 0.163 0.000 0.952 167 V CB 1.996 33.897 31.823 0.131 0.000 1.020 167 V HN 0.580 nan 8.190 nan 0.000 0.439 168 P HA 0.346 nan 4.420 nan 0.000 0.279 168 P C -1.114 176.263 177.300 0.127 0.000 1.282 168 P CA -0.293 62.858 63.100 0.086 0.000 0.788 168 P CB 0.180 31.951 31.700 0.119 0.000 1.139 169 Y N -0.254 120.105 120.300 0.098 0.000 2.457 169 Y HA 0.105 4.659 4.550 0.007 0.000 0.341 169 Y C 1.143 177.097 175.900 0.090 0.000 1.240 169 Y CA 0.091 58.242 58.100 0.084 0.000 1.437 169 Y CB -0.489 38.003 38.460 0.053 0.000 1.328 169 Y HN 0.122 nan 8.280 nan 0.000 0.588 170 I N 0.890 121.629 120.570 0.282 0.000 2.577 170 I HA 0.342 4.516 4.170 0.006 0.000 0.300 170 I C -2.089 174.108 176.117 0.132 0.000 0.990 170 I CA -2.365 59.052 61.300 0.196 0.000 1.283 170 I CB 1.032 39.152 38.000 0.200 0.000 1.411 170 I HN 0.332 nan 8.210 nan 0.000 0.515 171 P HA -0.280 nan 4.420 nan 0.000 0.216 171 P C 1.246 178.554 177.300 0.013 0.000 1.167 171 P CA 2.278 65.409 63.100 0.053 0.000 0.914 171 P CB -0.106 31.626 31.700 0.053 0.000 0.793 172 E N -0.065 120.145 120.200 0.017 0.000 2.219 172 E HA -0.266 4.088 4.350 0.006 0.000 0.198 172 E C 1.804 178.376 176.600 -0.047 0.000 0.998 172 E CA 1.090 57.483 56.400 -0.011 0.000 0.818 172 E CB -1.001 28.697 29.700 -0.003 0.000 0.741 172 E HN 0.405 nan 8.360 nan 0.000 0.477 173 Q N -0.103 119.661 119.800 -0.060 0.000 2.369 173 Q HA -0.024 4.320 4.340 0.006 0.000 0.206 173 Q C 1.912 177.738 176.000 -0.290 0.000 0.963 173 Q CA 0.444 56.152 55.803 -0.157 0.000 0.894 173 Q CB 0.177 28.828 28.738 -0.145 0.000 0.965 173 Q HN 0.417 nan 8.270 nan 0.000 0.475 174 I N 0.409 120.851 120.570 -0.212 0.000 2.716 174 I HA -0.174 4.000 4.170 0.006 0.000 0.259 174 I C 2.024 178.059 176.117 -0.137 0.000 1.172 174 I CA 0.622 61.796 61.300 -0.209 0.000 1.478 174 I CB -0.778 37.157 38.000 -0.108 0.000 1.104 174 I HN 0.188 nan 8.210 nan 0.000 0.439 175 I N 2.394 122.906 120.570 -0.096 0.000 2.091 175 I HA -0.328 3.846 4.170 0.006 0.000 0.240 175 I C 2.136 178.211 176.117 -0.070 0.000 1.046 175 I CA 2.254 63.514 61.300 -0.067 0.000 1.306 175 I CB -1.714 36.256 38.000 -0.050 0.000 1.018 175 I HN 0.354 nan 8.210 nan 0.000 0.404 176 D N 0.248 120.599 120.400 -0.082 0.000 2.371 176 D HA -0.133 4.511 4.640 0.006 0.000 0.221 176 D C 1.695 177.947 176.300 -0.079 0.000 0.986 176 D CA 0.639 54.597 54.000 -0.071 0.000 0.899 176 D CB -0.157 40.602 40.800 -0.068 0.000 0.902 176 D HN 0.234 nan 8.370 nan 0.000 0.530 177 K N 0.521 120.857 120.400 -0.106 0.000 2.116 177 K HA 0.083 4.407 4.320 0.006 0.000 0.203 177 K C 2.160 178.722 176.600 -0.063 0.000 1.052 177 K CA 0.336 56.563 56.287 -0.101 0.000 0.952 177 K CB -0.192 32.217 32.500 -0.152 0.000 0.729 177 K HN 0.329 nan 8.250 nan 0.000 0.446 178 I N 1.153 121.688 120.570 -0.057 0.000 2.194 178 I HA -0.249 3.925 4.170 0.006 0.000 0.246 178 I C 2.445 178.544 176.117 -0.029 0.000 1.093 178 I CA 1.584 62.862 61.300 -0.037 0.000 1.355 178 I CB -0.820 37.160 38.000 -0.032 0.000 1.046 178 I HN 0.222 nan 8.210 nan 0.000 0.413 179 G N 1.293 110.074 108.800 -0.031 0.000 2.418 179 G HA2 -0.204 3.760 3.960 0.006 0.000 0.217 179 G HA3 -0.204 3.760 3.960 0.006 0.000 0.217 179 G C 1.391 176.278 174.900 -0.022 0.000 1.158 179 G CA 0.404 45.489 45.100 -0.025 0.000 0.771 179 G HN 0.220 nan 8.290 nan 0.000 0.545 180 K N 1.241 121.626 120.400 -0.026 0.000 2.699 180 K HA 0.111 4.435 4.320 0.006 0.000 0.205 180 K C 1.274 177.865 176.600 -0.016 0.000 1.008 180 K CA 0.291 56.565 56.287 -0.021 0.000 1.100 180 K CB -0.932 31.553 32.500 -0.024 0.000 0.878 180 K HN 0.432 nan 8.250 nan 0.000 0.496 181 G N 1.714 110.505 108.800 -0.015 0.000 2.350 181 G HA2 -0.233 3.731 3.960 0.006 0.000 0.298 181 G HA3 -0.233 3.731 3.960 0.006 0.000 0.298 181 G C -0.439 174.457 174.900 -0.008 0.000 1.037 181 G CA 0.122 45.216 45.100 -0.010 0.000 1.074 181 G HN 0.306 nan 8.290 nan 0.000 0.511 182 Q N -1.695 118.099 119.800 -0.010 0.000 2.766 182 Q HA 0.396 4.739 4.340 0.006 0.000 0.240 182 Q C -1.306 174.690 176.000 -0.007 0.000 0.993 182 Q CA -0.349 55.452 55.803 -0.003 0.000 1.006 182 Q CB 1.587 30.327 28.738 0.004 0.000 1.804 182 Q HN 1.054 nan 8.270 nan 0.000 0.464 183 V N 5.867 125.783 119.914 0.003 0.000 2.340 183 V HA 0.644 4.767 4.120 0.006 0.000 0.277 183 V C -2.259 173.853 176.094 0.030 0.000 1.017 183 V CA -1.417 60.885 62.300 0.003 0.000 0.820 183 V CB 1.419 33.242 31.823 0.001 0.000 1.028 183 V HN 0.597 nan 8.190 nan 0.000 0.436 184 P HA 0.460 nan 4.420 nan 0.000 0.274 184 P C -2.836 174.543 177.300 0.130 0.000 1.246 184 P CA -1.519 61.654 63.100 0.122 0.000 0.795 184 P CB 0.208 32.053 31.700 0.241 0.000 1.006 185 P HA 0.174 nan 4.420 nan 0.000 0.272 185 P C -0.314 177.092 177.300 0.177 0.000 1.230 185 P CA 0.104 63.280 63.100 0.126 0.000 0.788 185 P CB 0.400 32.163 31.700 0.105 0.000 0.949 186 S N 0.813 116.596 115.700 0.139 0.000 2.638 186 S HA 0.829 5.303 4.470 0.006 0.000 0.274 186 S C -1.135 173.538 174.600 0.122 0.000 1.157 186 S CA -0.832 57.463 58.200 0.158 0.000 0.826 186 S CB 1.521 64.801 63.200 0.134 0.000 1.139 186 S HN 0.465 nan 8.310 nan 0.000 0.474 187 M N 2.622 122.298 119.600 0.126 0.000 2.322 187 M HA 0.434 4.918 4.480 0.006 0.000 0.286 187 M C -0.480 175.882 176.300 0.104 0.000 1.111 187 M CA -0.354 55.006 55.300 0.100 0.000 0.941 187 M CB 2.194 34.850 32.600 0.093 0.000 1.671 187 M HN 1.093 nan 8.290 nan 0.000 0.470 188 S N 3.325 119.077 115.700 0.086 0.000 2.558 188 S HA -0.052 4.422 4.470 0.006 0.000 0.291 188 S C 0.738 175.402 174.600 0.107 0.000 1.306 188 S CA 0.006 58.267 58.200 0.101 0.000 1.056 188 S CB 0.334 63.581 63.200 0.078 0.000 0.836 188 S HN 0.832 nan 8.310 nan 0.000 0.504 189 Y N 3.012 123.342 120.300 0.051 0.000 2.151 189 Y HA -0.203 4.351 4.550 0.007 0.000 0.284 189 Y C 1.978 177.901 175.900 0.039 0.000 1.166 189 Y CA 2.521 60.650 58.100 0.049 0.000 1.163 189 Y CB -0.612 37.874 38.460 0.043 0.000 0.974 189 Y HN 0.849 nan 8.280 nan 0.000 0.511 190 E N -0.083 120.099 120.200 -0.029 0.000 2.085 190 E HA -0.277 4.077 4.350 0.006 0.000 0.194 190 E C 2.370 178.889 176.600 -0.136 0.000 0.994 190 E CA 1.903 58.249 56.400 -0.090 0.000 0.801 190 E CB -0.527 29.189 29.700 0.027 0.000 0.743 190 E HN 0.649 nan 8.360 nan 0.000 0.453 191 M N 0.082 119.637 119.600 -0.075 0.000 2.229 191 M HA -0.220 4.264 4.480 0.006 0.000 0.264 191 M C 1.927 178.172 176.300 -0.092 0.000 1.063 191 M CA 1.503 56.770 55.300 -0.054 0.000 1.114 191 M CB 0.117 32.713 32.600 -0.006 0.000 1.387 191 M HN 0.074 nan 8.290 nan 0.000 0.420 192 Q N -0.061 119.652 119.800 -0.144 0.000 2.046 192 Q HA -0.200 4.144 4.340 0.006 0.000 0.200 192 Q C 2.056 177.922 176.000 -0.224 0.000 0.975 192 Q CA 1.558 57.269 55.803 -0.153 0.000 0.836 192 Q CB -0.303 28.351 28.738 -0.139 0.000 0.896 192 Q HN 0.469 nan 8.270 nan 0.000 0.428 193 L N 1.342 122.319 121.223 -0.410 0.000 2.017 193 L HA -0.225 4.119 4.340 0.006 0.000 0.208 193 L C 2.246 179.012 176.870 -0.173 0.000 1.073 193 L CA 2.218 56.857 54.840 -0.336 0.000 0.745 193 L CB -0.576 41.211 42.059 -0.454 0.000 0.894 193 L HN 0.167 nan 8.230 nan 0.000 0.432 194 E N 0.034 120.146 120.200 -0.147 0.000 2.070 194 E HA -0.245 4.109 4.350 0.006 0.000 0.197 194 E C 2.067 178.628 176.600 -0.066 0.000 1.004 194 E CA 1.871 58.221 56.400 -0.083 0.000 0.805 194 E CB -0.529 29.134 29.700 -0.061 0.000 0.744 194 E HN 0.535 nan 8.360 nan 0.000 0.451 195 A N 0.164 122.944 122.820 -0.066 0.000 1.908 195 A HA -0.162 4.162 4.320 0.006 0.000 0.218 195 A C 2.527 180.077 177.584 -0.057 0.000 1.181 195 A CA 1.845 53.854 52.037 -0.047 0.000 0.627 195 A CB -0.808 18.172 19.000 -0.035 0.000 0.818 195 A HN 0.226 nan 8.150 nan 0.000 0.445 196 V N -0.007 119.863 119.914 -0.074 0.000 2.358 196 V HA -0.253 3.871 4.120 0.006 0.000 0.246 196 V C 2.404 178.456 176.094 -0.069 0.000 1.047 196 V CA 2.256 64.509 62.300 -0.078 0.000 1.035 196 V CB -0.696 31.074 31.823 -0.089 0.000 0.658 196 V HN 0.532 nan 8.190 nan 0.000 0.452 197 K N -0.108 120.254 120.400 -0.064 0.000 2.057 197 K HA -0.131 4.193 4.320 0.006 0.000 0.207 197 K C 2.126 178.699 176.600 -0.045 0.000 1.049 197 K CA 1.404 57.660 56.287 -0.052 0.000 0.931 197 K CB -0.444 32.029 32.500 -0.047 0.000 0.714 197 K HN 0.323 nan 8.250 nan 0.000 0.440 198 V N 1.563 121.451 119.914 -0.043 0.000 2.287 198 V HA -0.306 3.817 4.120 0.006 0.000 0.248 198 V C 2.404 178.473 176.094 -0.041 0.000 1.053 198 V CA 2.131 64.409 62.300 -0.036 0.000 1.027 198 V CB -0.788 31.016 31.823 -0.031 0.000 0.646 198 V HN 0.388 nan 8.190 nan 0.000 0.447 199 A N -0.106 122.685 122.820 -0.048 0.000 1.892 199 A HA -0.232 4.091 4.320 0.006 0.000 0.218 199 A C 2.182 179.734 177.584 -0.052 0.000 1.188 199 A CA 2.263 54.269 52.037 -0.053 0.000 0.631 199 A CB -0.625 18.337 19.000 -0.063 0.000 0.822 199 A HN 0.528 nan 8.150 nan 0.000 0.447 200 I N -0.533 120.004 120.570 -0.055 0.000 2.163 200 I HA -0.292 3.882 4.170 0.006 0.000 0.243 200 I C 2.554 178.648 176.117 -0.039 0.000 1.085 200 I CA 1.822 63.092 61.300 -0.051 0.000 1.347 200 I CB -0.574 37.396 38.000 -0.049 0.000 1.044 200 I HN 0.459 nan 8.210 nan 0.000 0.408 201 E N 0.405 120.584 120.200 -0.035 0.000 2.038 201 E HA -0.197 4.157 4.350 0.006 0.000 0.195 201 E C 2.306 178.890 176.600 -0.027 0.000 1.000 201 E CA 1.525 57.908 56.400 -0.028 0.000 0.803 201 E CB -0.183 29.502 29.700 -0.026 0.000 0.750 201 E HN 0.278 nan 8.360 nan 0.000 0.448 202 V N 1.412 121.308 119.914 -0.030 0.000 2.407 202 V HA -0.282 3.841 4.120 0.006 0.000 0.248 202 V C 2.303 178.381 176.094 -0.027 0.000 1.055 202 V CA 1.796 64.079 62.300 -0.028 0.000 1.049 202 V CB -0.742 31.061 31.823 -0.033 0.000 0.662 202 V HN 0.333 nan 8.190 nan 0.000 0.455 203 A N -0.267 122.534 122.820 -0.031 0.000 1.902 203 A HA -0.149 4.174 4.320 0.006 0.000 0.217 203 A C 2.225 179.795 177.584 -0.024 0.000 1.181 203 A CA 1.746 53.765 52.037 -0.030 0.000 0.623 203 A CB -0.502 18.474 19.000 -0.039 0.000 0.818 203 A HN 0.494 nan 8.150 nan 0.000 0.443 204 L N -0.758 120.451 121.223 -0.023 0.000 2.046 204 L HA -0.212 4.132 4.340 0.006 0.000 0.208 204 L C 2.630 179.491 176.870 -0.015 0.000 1.077 204 L CA 1.689 56.519 54.840 -0.018 0.000 0.747 204 L CB -0.606 41.442 42.059 -0.017 0.000 0.896 204 L HN 0.480 nan 8.230 nan 0.000 0.432 205 E N -0.349 119.841 120.200 -0.016 0.000 2.085 205 E HA -0.265 4.089 4.350 0.006 0.000 0.194 205 E C 2.048 178.641 176.600 -0.013 0.000 0.994 205 E CA 1.272 57.663 56.400 -0.014 0.000 0.801 205 E CB 0.062 29.753 29.700 -0.015 0.000 0.743 205 E HN 0.339 nan 8.360 nan 0.000 0.453 206 E N 0.681 120.872 120.200 -0.015 0.000 2.016 206 E HA -0.042 4.311 4.350 0.006 0.000 0.190 206 E C 0.512 177.106 176.600 -0.011 0.000 0.985 206 E CA 0.119 56.511 56.400 -0.013 0.000 0.802 206 E CB -0.067 29.623 29.700 -0.015 0.000 0.762 206 E HN 0.016 nan 8.360 nan 0.000 0.448 207 L N 2.882 124.098 121.223 -0.012 0.000 2.791 207 L HA -0.003 4.340 4.340 0.006 0.000 0.276 207 L C -0.068 176.797 176.870 -0.008 0.000 1.136 207 L CA 0.475 55.309 54.840 -0.009 0.000 1.008 207 L CB -1.342 40.711 42.059 -0.011 0.000 1.348 207 L HN 0.339 nan 8.230 nan 0.000 0.476 208 L N 0.000 121.219 121.223 -0.006 0.000 2.949 208 L HA 0.000 4.344 4.340 0.006 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502