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 1o5o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNLVVVDHP LIKHKLTIMR DKNTGPKEFR ELLREITLLL AYEATRHLKC DATA SEQUENCE EEVEVETPIT KTIGYRINDK DIVVVPILRA GLVMADGILE LLPNASVGHI DATA SEQUENCE GIYRDPETLQ AVEYYAKLPP LNDDKEVFLL DPMLATGVSS IKAIEILKEN DATA SEQUENCE GAKKITLVAL IAAPEGVEAV EKKYEDVKIY VAALDERLND HGYIIPGLGD DATA SEQUENCE AGDRLFRTK 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 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 K N 0.005 120.383 120.400 -0.036 0.000 2.127 2 K HA -0.132 4.188 4.320 0.001 0.000 0.208 2 K C 1.019 177.585 176.600 -0.057 0.000 1.047 2 K CA 1.562 57.825 56.287 -0.039 0.000 0.927 2 K CB -0.047 32.434 32.500 -0.032 0.000 0.716 2 K HN 0.466 nan 8.250 nan 0.000 0.450 3 N N 0.310 118.971 118.700 -0.065 0.000 2.236 3 N HA 0.057 4.797 4.740 0.001 0.000 0.196 3 N C -0.540 174.885 175.510 -0.143 0.000 1.114 3 N CA -0.035 52.959 53.050 -0.093 0.000 0.859 3 N CB 0.302 38.749 38.487 -0.067 0.000 0.982 3 N HN 0.035 nan 8.380 nan 0.000 0.493 4 L N 1.242 122.389 121.223 -0.126 0.000 2.275 4 L HA 0.397 4.738 4.340 0.001 0.000 0.288 4 L C -0.729 176.029 176.870 -0.186 0.000 1.046 4 L CA -0.543 54.208 54.840 -0.149 0.000 0.805 4 L CB 1.344 43.353 42.059 -0.084 0.000 1.193 4 L HN -0.248 nan 8.230 nan 0.000 0.426 5 V N 6.173 125.911 119.914 -0.294 0.000 2.350 5 V HA 0.344 4.464 4.120 0.001 0.000 0.285 5 V C -0.277 175.760 176.094 -0.096 0.000 1.014 5 V CA -0.771 61.387 62.300 -0.237 0.000 0.831 5 V CB 1.557 33.105 31.823 -0.458 0.000 1.000 5 V HN 0.487 nan 8.190 nan 0.000 0.433 6 V N 6.197 126.098 119.914 -0.022 0.000 2.353 6 V HA 0.204 4.325 4.120 0.001 0.000 0.264 6 V C 0.321 176.455 176.094 0.068 0.000 1.049 6 V CA -0.412 61.904 62.300 0.027 0.000 0.896 6 V CB 1.318 33.152 31.823 0.019 0.000 1.025 6 V HN 0.635 nan 8.190 nan 0.000 0.475 7 V N 4.212 124.191 119.914 0.109 0.000 2.521 7 V HA 0.139 4.260 4.120 0.001 0.000 0.286 7 V C 0.324 176.488 176.094 0.116 0.000 1.034 7 V CA -0.070 62.315 62.300 0.140 0.000 1.045 7 V CB 1.210 33.137 31.823 0.173 0.000 0.974 7 V HN 0.882 nan 8.190 nan 0.000 0.480 8 D N 3.975 124.445 120.400 0.116 0.000 2.473 8 D HA 0.268 4.908 4.640 0.001 0.000 0.226 8 D C -0.661 175.712 176.300 0.122 0.000 1.089 8 D CA -0.089 53.966 54.000 0.092 0.000 0.883 8 D CB 0.163 40.998 40.800 0.057 0.000 1.029 8 D HN 0.651 nan 8.370 nan 0.000 0.517 9 H N 4.335 123.417 119.070 0.020 0.000 2.947 9 H HA 0.264 4.821 4.556 0.001 0.000 0.354 9 H C -2.194 173.138 175.328 0.007 0.000 1.085 9 H CA -1.562 54.488 56.048 0.003 0.000 1.253 9 H CB 2.651 32.407 29.762 -0.010 0.000 1.757 9 H HN 0.124 nan 8.280 nan 0.000 0.523 10 P HA -0.100 nan 4.420 nan 0.000 0.218 10 P C 1.650 179.056 177.300 0.176 0.000 1.148 10 P CA 0.631 63.746 63.100 0.026 0.000 0.822 10 P CB 0.805 32.449 31.700 -0.094 0.000 0.784 11 L N -1.013 120.444 121.223 0.390 0.000 2.156 11 L HA -0.069 4.271 4.340 0.001 0.000 0.208 11 L C 2.690 179.663 176.870 0.172 0.000 1.095 11 L CA 0.985 55.972 54.840 0.245 0.000 0.770 11 L CB -0.498 41.654 42.059 0.154 0.000 0.914 11 L HN -0.127 nan 8.230 nan 0.000 0.439 12 I N -0.359 120.306 120.570 0.158 0.000 2.252 12 I HA -0.298 3.873 4.170 0.001 0.000 0.245 12 I C 2.454 178.617 176.117 0.078 0.000 1.102 12 I CA 1.289 62.634 61.300 0.076 0.000 1.385 12 I CB -0.272 37.766 38.000 0.063 0.000 1.064 12 I HN 0.216 nan 8.210 nan 0.000 0.414 13 K N -0.198 120.265 120.400 0.106 0.000 2.057 13 K HA -0.251 4.069 4.320 0.001 0.000 0.207 13 K C 2.164 178.810 176.600 0.076 0.000 1.049 13 K CA 1.691 58.025 56.287 0.078 0.000 0.931 13 K CB -0.415 32.133 32.500 0.079 0.000 0.714 13 K HN 0.315 nan 8.250 nan 0.000 0.440 14 H N 1.608 120.692 119.070 0.024 0.000 2.267 14 H HA -0.103 4.454 4.556 0.000 0.000 0.297 14 H C 1.757 177.086 175.328 0.002 0.000 1.080 14 H CA 2.089 58.145 56.048 0.014 0.000 1.278 14 H CB 0.150 29.923 29.762 0.018 0.000 1.365 14 H HN 0.015 nan 8.280 nan 0.000 0.489 15 K N -0.508 119.885 120.400 -0.011 0.000 2.057 15 K HA -0.110 4.210 4.320 0.001 0.000 0.207 15 K C 2.206 178.736 176.600 -0.116 0.000 1.049 15 K CA 1.199 57.435 56.287 -0.085 0.000 0.931 15 K CB -0.227 32.267 32.500 -0.009 0.000 0.714 15 K HN 0.190 nan 8.250 nan 0.000 0.440 16 L N 1.338 122.518 121.223 -0.071 0.000 2.083 16 L HA -0.161 4.180 4.340 0.001 0.000 0.209 16 L C 1.934 178.766 176.870 -0.064 0.000 1.083 16 L CA 1.921 56.720 54.840 -0.068 0.000 0.752 16 L CB -0.735 41.308 42.059 -0.026 0.000 0.899 16 L HN 0.108 nan 8.230 nan 0.000 0.433 17 T N -0.132 114.379 114.554 -0.071 0.000 2.788 17 T HA -0.150 4.200 4.350 0.001 0.000 0.268 17 T C 1.938 176.588 174.700 -0.083 0.000 1.044 17 T CA 1.986 64.045 62.100 -0.067 0.000 1.139 17 T CB -0.333 68.491 68.868 -0.073 0.000 0.867 17 T HN 0.343 nan 8.240 nan 0.000 0.454 18 I N 0.608 121.093 120.570 -0.142 0.000 2.252 18 I HA -0.138 4.032 4.170 0.001 0.000 0.245 18 I C 2.539 178.644 176.117 -0.020 0.000 1.102 18 I CA 1.187 62.426 61.300 -0.103 0.000 1.385 18 I CB -0.393 37.515 38.000 -0.153 0.000 1.064 18 I HN 0.219 nan 8.210 nan 0.000 0.414 19 M N -0.062 119.507 119.600 -0.052 0.000 2.108 19 M HA -0.213 4.267 4.480 0.001 0.000 0.261 19 M C 2.505 178.912 176.300 0.179 0.000 1.066 19 M CA 1.807 57.104 55.300 -0.004 0.000 1.107 19 M CB -0.461 31.971 32.600 -0.279 0.000 1.356 19 M HN 0.141 nan 8.290 nan 0.000 0.406 20 R N 0.093 120.638 120.500 0.077 0.000 2.081 20 R HA -0.101 4.239 4.340 0.001 0.000 0.235 20 R C 0.708 177.051 176.300 0.072 0.000 1.131 20 R CA 0.636 56.786 56.100 0.084 0.000 0.960 20 R CB -0.643 29.679 30.300 0.037 0.000 0.856 20 R HN 0.311 nan 8.270 nan 0.000 0.436 21 D N 1.976 122.405 120.400 0.048 0.000 2.502 21 D HA -0.091 4.549 4.640 0.001 0.000 0.249 21 D C 0.917 177.235 176.300 0.029 0.000 1.188 21 D CA 0.390 54.406 54.000 0.026 0.000 0.890 21 D CB 0.784 41.592 40.800 0.013 0.000 1.140 21 D HN 0.231 nan 8.370 nan 0.000 0.505 22 K N 3.325 123.726 120.400 0.002 0.000 2.281 22 K HA -0.178 4.143 4.320 0.001 0.000 0.203 22 K C 0.776 177.358 176.600 -0.030 0.000 1.046 22 K CA 0.794 57.066 56.287 -0.025 0.000 0.938 22 K CB 0.042 32.520 32.500 -0.037 0.000 0.737 22 K HN 0.207 nan 8.250 nan 0.000 0.458 23 N N 0.935 119.628 118.700 -0.012 0.000 2.494 23 N HA -0.030 4.710 4.740 0.001 0.000 0.182 23 N C -0.202 175.308 175.510 -0.001 0.000 1.076 23 N CA 0.604 53.648 53.050 -0.011 0.000 0.908 23 N CB 0.048 38.532 38.487 -0.005 0.000 0.967 23 N HN 0.168 nan 8.380 nan 0.000 0.449 24 T N 1.032 115.600 114.554 0.022 0.000 2.769 24 T HA 0.281 4.631 4.350 0.001 0.000 0.293 24 T C 0.924 175.646 174.700 0.036 0.000 0.931 24 T CA -0.336 61.800 62.100 0.059 0.000 1.139 24 T CB 0.855 69.805 68.868 0.136 0.000 0.881 24 T HN 0.120 nan 8.240 nan 0.000 0.532 25 G N 4.301 113.118 108.800 0.027 0.000 2.621 25 G HA2 0.327 4.287 3.960 0.001 0.000 0.271 25 G HA3 0.327 4.287 3.960 0.001 0.000 0.271 25 G C -1.451 173.463 174.900 0.024 0.000 1.236 25 G CA -1.407 43.691 45.100 -0.003 0.000 0.958 25 G HN 0.361 nan 8.290 nan 0.000 0.512 26 P HA -0.094 nan 4.420 nan 0.000 0.215 26 P C 1.743 179.089 177.300 0.076 0.000 1.153 26 P CA 1.368 64.475 63.100 0.012 0.000 0.853 26 P CB 0.153 31.850 31.700 -0.005 0.000 0.788 27 K N 0.339 120.775 120.400 0.061 0.000 2.009 27 K HA -0.228 4.093 4.320 0.001 0.000 0.210 27 K C 2.218 178.857 176.600 0.064 0.000 1.049 27 K CA 1.740 58.063 56.287 0.060 0.000 0.929 27 K CB -0.380 32.147 32.500 0.045 0.000 0.714 27 K HN 0.008 nan 8.250 nan 0.000 0.440 28 E N -0.540 119.703 120.200 0.070 0.000 2.072 28 E HA -0.191 4.160 4.350 0.001 0.000 0.191 28 E C 1.896 178.541 176.600 0.075 0.000 0.985 28 E CA 0.979 57.416 56.400 0.062 0.000 0.801 28 E CB -0.168 29.567 29.700 0.058 0.000 0.750 28 E HN 0.342 nan 8.360 nan 0.000 0.452 29 F N 1.499 121.422 119.950 -0.046 0.000 2.126 29 F HA -0.195 4.333 4.527 0.000 0.000 0.299 29 F C 2.427 178.185 175.800 -0.071 0.000 1.096 29 F CA 1.646 59.608 58.000 -0.062 0.000 1.255 29 F CB -0.009 38.941 39.000 -0.082 0.000 0.997 29 F HN -0.101 nan 8.300 nan 0.000 0.479 30 R N 0.101 120.648 120.500 0.078 0.000 2.073 30 R HA -0.158 4.182 4.340 0.001 0.000 0.234 30 R C 2.195 178.471 176.300 -0.040 0.000 1.134 30 R CA 1.834 57.929 56.100 -0.008 0.000 0.952 30 R CB -0.408 29.910 30.300 0.031 0.000 0.850 30 R HN 0.397 nan 8.270 nan 0.000 0.433 31 E N 0.512 120.702 120.200 -0.017 0.000 2.049 31 E HA -0.230 4.121 4.350 0.001 0.000 0.198 31 E C 2.072 178.638 176.600 -0.058 0.000 1.007 31 E CA 1.349 57.736 56.400 -0.022 0.000 0.809 31 E CB -0.175 29.523 29.700 -0.004 0.000 0.749 31 E HN 0.285 nan 8.360 nan 0.000 0.450 32 L N 0.461 121.626 121.223 -0.096 0.000 2.083 32 L HA -0.184 4.156 4.340 0.001 0.000 0.209 32 L C 2.535 179.303 176.870 -0.170 0.000 1.083 32 L CA 0.346 55.107 54.840 -0.132 0.000 0.752 32 L CB -0.294 41.659 42.059 -0.178 0.000 0.899 32 L HN 0.189 nan 8.230 nan 0.000 0.433 33 L N -0.177 120.910 121.223 -0.227 0.000 2.056 33 L HA -0.164 4.177 4.340 0.001 0.000 0.207 33 L C 2.684 179.492 176.870 -0.104 0.000 1.078 33 L CA 1.667 56.385 54.840 -0.202 0.000 0.749 33 L CB -0.533 41.386 42.059 -0.233 0.000 0.901 33 L HN 0.072 nan 8.230 nan 0.000 0.433 34 R N -0.433 120.023 120.500 -0.073 0.000 2.073 34 R HA -0.162 4.179 4.340 0.001 0.000 0.234 34 R C 2.160 178.434 176.300 -0.045 0.000 1.134 34 R CA 1.837 57.913 56.100 -0.041 0.000 0.952 34 R CB -0.266 30.021 30.300 -0.022 0.000 0.850 34 R HN 0.519 nan 8.270 nan 0.000 0.433 35 E N 0.325 120.494 120.200 -0.050 0.000 2.077 35 E HA -0.187 4.163 4.350 0.001 0.000 0.193 35 E C 1.983 178.548 176.600 -0.058 0.000 0.989 35 E CA 1.196 57.567 56.400 -0.048 0.000 0.800 35 E CB -0.096 29.580 29.700 -0.040 0.000 0.746 35 E HN 0.328 nan 8.360 nan 0.000 0.452 36 I N 0.817 121.348 120.570 -0.065 0.000 2.252 36 I HA -0.244 3.926 4.170 0.001 0.000 0.245 36 I C 2.296 178.385 176.117 -0.047 0.000 1.102 36 I CA 1.077 62.341 61.300 -0.060 0.000 1.385 36 I CB -0.284 37.676 38.000 -0.066 0.000 1.064 36 I HN 0.104 nan 8.210 nan 0.000 0.414 37 T N 1.262 115.790 114.554 -0.044 0.000 2.788 37 T HA -0.136 4.214 4.350 0.001 0.000 0.268 37 T C 1.929 176.605 174.700 -0.039 0.000 1.044 37 T CA 1.198 63.279 62.100 -0.031 0.000 1.139 37 T CB -0.292 68.561 68.868 -0.026 0.000 0.867 37 T HN 0.243 nan 8.240 nan 0.000 0.454 38 L N 0.118 121.313 121.223 -0.046 0.000 2.131 38 L HA -0.045 4.295 4.340 0.001 0.000 0.210 38 L C 2.315 179.157 176.870 -0.046 0.000 1.092 38 L CA 1.052 55.863 54.840 -0.048 0.000 0.759 38 L CB -0.439 41.592 42.059 -0.048 0.000 0.903 38 L HN 0.264 nan 8.230 nan 0.000 0.435 39 L N -1.108 120.074 121.223 -0.069 0.000 2.095 39 L HA -0.151 4.189 4.340 0.001 0.000 0.204 39 L C 2.327 179.184 176.870 -0.022 0.000 1.080 39 L CA 0.785 55.565 54.840 -0.100 0.000 0.759 39 L CB -0.285 41.656 42.059 -0.196 0.000 0.914 39 L HN 0.200 nan 8.230 nan 0.000 0.439 40 L N -0.389 120.830 121.223 -0.007 0.000 2.191 40 L HA -0.164 4.176 4.340 0.001 0.000 0.212 40 L C 2.788 179.652 176.870 -0.009 0.000 1.103 40 L CA 0.836 55.695 54.840 0.031 0.000 0.769 40 L CB -0.708 41.380 42.059 0.048 0.000 0.908 40 L HN 0.253 nan 8.230 nan 0.000 0.438 41 A N -0.548 122.253 122.820 -0.032 0.000 1.972 41 A HA -0.277 4.043 4.320 0.001 0.000 0.219 41 A C 2.146 179.682 177.584 -0.080 0.000 1.169 41 A CA 1.286 53.266 52.037 -0.094 0.000 0.635 41 A CB -0.752 18.186 19.000 -0.103 0.000 0.810 41 A HN 0.455 nan 8.150 nan 0.000 0.446 42 Y N 0.722 120.949 120.300 -0.121 0.000 2.081 42 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 42 Y C 2.415 178.258 175.900 -0.095 0.000 1.163 42 Y CA 2.424 60.466 58.100 -0.096 0.000 1.135 42 Y CB -0.019 38.399 38.460 -0.070 0.000 0.970 42 Y HN 0.329 nan 8.280 nan 0.000 0.498 43 E N -0.236 119.991 120.200 0.044 0.000 2.112 43 E HA -0.073 4.277 4.350 0.001 0.000 0.190 43 E C 2.328 178.712 176.600 -0.361 0.000 0.979 43 E CA 0.928 57.315 56.400 -0.022 0.000 0.814 43 E CB -0.501 29.308 29.700 0.182 0.000 0.762 43 E HN 0.537 nan 8.360 nan 0.000 0.460 44 A N 1.143 123.616 122.820 -0.580 0.000 2.121 44 A HA -0.099 4.222 4.320 0.001 0.000 0.218 44 A C 2.166 179.684 177.584 -0.110 0.000 1.154 44 A CA 1.897 53.437 52.037 -0.829 0.000 0.679 44 A CB -0.447 18.266 19.000 -0.479 0.000 0.795 44 A HN 0.307 nan 8.150 nan 0.000 0.458 45 T N -4.706 109.766 114.554 -0.137 0.000 3.054 45 T HA 0.205 4.556 4.350 0.001 0.000 0.255 45 T C 1.527 176.106 174.700 -0.202 0.000 1.035 45 T CA -0.075 61.945 62.100 -0.133 0.000 0.941 45 T CB -0.112 68.593 68.868 -0.272 0.000 1.026 45 T HN 0.392 nan 8.240 nan 0.000 0.533 46 R N 1.332 121.732 120.500 -0.165 0.000 2.139 46 R HA -0.141 4.199 4.340 0.001 0.000 0.243 46 R C 2.424 178.681 176.300 -0.072 0.000 1.145 46 R CA 1.832 57.827 56.100 -0.175 0.000 0.976 46 R CB -0.444 29.783 30.300 -0.122 0.000 0.866 46 R HN 0.754 nan 8.270 nan 0.000 0.449 47 H N -0.030 119.013 119.070 -0.044 0.000 2.529 47 H HA 0.069 4.625 4.556 0.001 0.000 0.277 47 H C 0.604 175.930 175.328 -0.004 0.000 0.999 47 H CA 0.001 56.045 56.048 -0.008 0.000 1.256 47 H CB -0.442 29.337 29.762 0.027 0.000 1.402 47 H HN 0.059 nan 8.280 nan 0.000 0.566 48 L N 2.009 122.939 121.223 -0.488 0.000 2.514 48 L HA 0.123 4.464 4.340 0.001 0.000 0.280 48 L C 0.988 177.774 176.870 -0.141 0.000 1.223 48 L CA 0.668 55.307 54.840 -0.336 0.000 0.864 48 L CB 0.164 42.062 42.059 -0.268 0.000 1.118 48 L HN 0.373 nan 8.230 nan 0.000 0.494 49 K N 2.290 122.644 120.400 -0.078 0.000 2.205 49 K HA 0.424 4.744 4.320 0.001 0.000 0.279 49 K C -0.643 175.946 176.600 -0.018 0.000 1.027 49 K CA -0.485 55.784 56.287 -0.030 0.000 0.932 49 K CB 0.905 33.404 32.500 -0.001 0.000 1.032 49 K HN 0.693 nan 8.250 nan 0.000 0.466 50 C N 2.383 121.684 119.300 0.001 0.000 2.358 50 C HA 0.490 4.950 4.460 0.001 0.000 0.342 50 C C 0.190 175.232 174.990 0.087 0.000 1.234 50 C CA -0.638 58.411 59.018 0.051 0.000 1.969 50 C CB 0.313 28.095 27.740 0.071 0.000 2.346 50 C HN 0.922 nan 8.230 nan 0.000 0.525 51 E N 1.264 121.519 120.200 0.092 0.000 2.204 51 E HA 0.224 4.574 4.350 0.001 0.000 0.276 51 E C -0.471 176.184 176.600 0.091 0.000 0.974 51 E CA -0.259 56.186 56.400 0.075 0.000 0.815 51 E CB 1.150 30.870 29.700 0.035 0.000 1.119 51 E HN 0.641 nan 8.360 nan 0.000 0.393 52 E N 1.257 121.484 120.200 0.044 0.000 2.373 52 E HA 0.202 4.552 4.350 0.001 0.000 0.267 52 E C -0.508 176.030 176.600 -0.102 0.000 1.032 52 E CA -0.210 56.128 56.400 -0.104 0.000 0.889 52 E CB 1.105 30.738 29.700 -0.112 0.000 0.984 52 E HN 0.225 nan 8.360 nan 0.000 0.425 53 V N -0.285 119.533 119.914 -0.161 0.000 3.087 53 V HA 0.402 4.522 4.120 0.001 0.000 0.306 53 V C -0.569 175.449 176.094 -0.127 0.000 1.187 53 V CA -1.166 61.071 62.300 -0.105 0.000 0.999 53 V CB 1.897 33.681 31.823 -0.065 0.000 1.049 53 V HN 0.684 nan 8.190 nan 0.000 0.431 54 E N 1.470 121.619 120.200 -0.086 0.000 2.354 54 E HA 0.584 4.934 4.350 0.001 0.000 0.269 54 E C -0.514 176.047 176.600 -0.065 0.000 1.036 54 E CA -0.346 56.008 56.400 -0.077 0.000 0.876 54 E CB 1.501 31.169 29.700 -0.053 0.000 1.009 54 E HN 1.162 nan 8.360 nan 0.000 0.416 55 V N 0.974 120.851 119.914 -0.062 0.000 2.841 55 V HA 0.473 4.593 4.120 0.001 0.000 0.310 55 V C -0.628 175.446 176.094 -0.033 0.000 1.090 55 V CA -1.027 61.247 62.300 -0.043 0.000 0.930 55 V CB 1.742 33.541 31.823 -0.039 0.000 1.014 55 V HN 0.770 nan 8.190 nan 0.000 0.425 56 E N 2.675 122.861 120.200 -0.023 0.000 2.115 56 E HA 0.511 4.861 4.350 0.001 0.000 0.282 56 E C 0.182 176.774 176.600 -0.013 0.000 0.987 56 E CA -0.298 56.091 56.400 -0.018 0.000 0.797 56 E CB 1.346 31.037 29.700 -0.015 0.000 1.086 56 E HN 1.079 nan 8.360 nan 0.000 0.397 57 T N 1.373 115.920 114.554 -0.011 0.000 2.824 57 T HA 0.319 4.669 4.350 0.001 0.000 0.277 57 T C -1.750 172.947 174.700 -0.006 0.000 0.975 57 T CA -1.557 60.539 62.100 -0.007 0.000 0.966 57 T CB 1.128 69.993 68.868 -0.004 0.000 1.054 57 T HN 0.244 nan 8.240 nan 0.000 0.533 58 P HA 0.053 nan 4.420 nan 0.000 0.222 58 P C 1.267 178.565 177.300 -0.003 0.000 1.147 58 P CA 0.546 63.645 63.100 -0.003 0.000 0.790 58 P CB -0.009 31.690 31.700 -0.001 0.000 0.780 59 I N -1.773 118.795 120.570 -0.003 0.000 2.512 59 I HA 0.073 4.243 4.170 0.001 0.000 0.247 59 I C 1.268 177.383 176.117 -0.004 0.000 1.094 59 I CA 1.440 62.739 61.300 -0.002 0.000 1.427 59 I CB -1.328 36.672 38.000 -0.001 0.000 1.149 59 I HN 0.093 nan 8.210 nan 0.000 0.438 60 T N -1.114 113.437 114.554 -0.006 0.000 2.786 60 T HA 0.326 4.676 4.350 0.001 0.000 0.316 60 T C -0.655 174.037 174.700 -0.012 0.000 1.503 60 T CA -1.024 61.071 62.100 -0.008 0.000 1.019 60 T CB 2.417 71.281 68.868 -0.007 0.000 1.415 60 T HN -0.116 nan 8.240 nan 0.000 0.496 61 K N 1.103 121.494 120.400 -0.015 0.000 2.326 61 K HA 0.609 4.930 4.320 0.001 0.000 0.275 61 K C 0.078 176.663 176.600 -0.025 0.000 1.018 61 K CA -0.247 56.028 56.287 -0.021 0.000 0.962 61 K CB 1.359 33.846 32.500 -0.021 0.000 0.953 61 K HN 0.835 nan 8.250 nan 0.000 0.475 62 T N 0.975 115.507 114.554 -0.037 0.000 2.671 62 T HA 0.527 4.877 4.350 0.001 0.000 0.300 62 T C -1.275 173.377 174.700 -0.081 0.000 1.238 62 T CA -0.738 61.334 62.100 -0.047 0.000 1.020 62 T CB 0.885 69.733 68.868 -0.033 0.000 1.503 62 T HN 0.402 nan 8.240 nan 0.000 0.497 63 I N 1.984 122.485 120.570 -0.114 0.000 2.339 63 I HA 0.617 4.787 4.170 0.001 0.000 0.290 63 I C 0.840 176.755 176.117 -0.338 0.000 0.994 63 I CA -0.502 60.675 61.300 -0.204 0.000 1.191 63 I CB 1.457 39.339 38.000 -0.197 0.000 1.343 63 I HN 0.755 nan 8.210 nan 0.000 0.458 64 G N 4.933 113.495 108.800 -0.396 0.000 3.209 64 G HA2 0.696 4.656 3.960 0.001 0.000 0.236 64 G HA3 0.696 4.656 3.960 0.001 0.000 0.236 64 G C -1.721 172.759 174.900 -0.700 0.000 1.329 64 G CA -0.367 44.447 45.100 -0.476 0.000 1.015 64 G HN 0.400 nan 8.290 nan 0.000 0.571 65 Y N -1.328 118.965 120.300 -0.012 0.000 2.553 65 Y HA 0.789 5.339 4.550 0.000 0.000 0.347 65 Y C 0.211 176.100 175.900 -0.018 0.000 1.019 65 Y CA -0.937 57.154 58.100 -0.015 0.000 1.032 65 Y CB 2.645 41.095 38.460 -0.017 0.000 1.284 65 Y HN 0.620 nan 8.280 nan 0.000 0.466 66 R N 1.801 122.385 120.500 0.139 0.000 2.604 66 R HA 0.671 5.011 4.340 0.001 0.000 0.270 66 R C -2.190 174.138 176.300 0.046 0.000 1.052 66 R CA -0.502 55.636 56.100 0.063 0.000 0.902 66 R CB 1.820 32.137 30.300 0.029 0.000 1.233 66 R HN 0.835 nan 8.270 nan 0.000 0.455 67 I N 2.536 123.118 120.570 0.019 0.000 2.607 67 I HA 0.268 4.439 4.170 0.001 0.000 0.305 67 I C -0.143 175.974 176.117 0.000 0.000 0.995 67 I CA -1.132 60.168 61.300 0.000 0.000 1.148 67 I CB 1.960 39.947 38.000 -0.023 0.000 1.323 67 I HN 0.540 nan 8.210 nan 0.000 0.461 68 N N 4.570 123.271 118.700 0.001 0.000 2.402 68 N HA -0.000 4.740 4.740 0.001 0.000 0.259 68 N C -0.098 175.413 175.510 0.002 0.000 1.167 68 N CA -0.041 53.011 53.050 0.003 0.000 0.949 68 N CB 1.222 39.713 38.487 0.006 0.000 1.212 68 N HN 0.591 nan 8.380 nan 0.000 0.493 69 D N 2.635 123.035 120.400 -0.001 0.000 2.162 69 D HA -0.043 4.597 4.640 0.001 0.000 0.205 69 D C 2.070 178.369 176.300 -0.001 0.000 0.964 69 D CA 1.070 55.066 54.000 -0.007 0.000 0.847 69 D CB 0.373 41.167 40.800 -0.009 0.000 0.988 69 D HN 0.538 nan 8.370 nan 0.000 0.480 70 K N 0.536 120.938 120.400 0.003 0.000 2.217 70 K HA -0.052 4.269 4.320 0.001 0.000 0.202 70 K C 1.578 178.186 176.600 0.013 0.000 1.051 70 K CA 1.458 57.749 56.287 0.007 0.000 0.952 70 K CB -0.691 31.812 32.500 0.006 0.000 0.736 70 K HN 0.099 nan 8.250 nan 0.000 0.453 71 D N -0.043 120.366 120.400 0.015 0.000 2.378 71 D HA 0.123 4.763 4.640 0.001 0.000 0.227 71 D C 0.077 176.402 176.300 0.041 0.000 1.012 71 D CA 0.156 54.169 54.000 0.022 0.000 0.905 71 D CB -0.262 40.549 40.800 0.018 0.000 0.895 71 D HN 0.586 nan 8.370 nan 0.000 0.532 72 I N 0.549 121.149 120.570 0.049 0.000 2.428 72 I HA 0.149 4.320 4.170 0.001 0.000 0.289 72 I C -0.147 176.021 176.117 0.083 0.000 1.019 72 I CA -0.593 60.765 61.300 0.096 0.000 1.351 72 I CB 1.649 39.694 38.000 0.075 0.000 1.412 72 I HN -0.362 nan 8.210 nan 0.000 0.513 73 V N 6.879 126.871 119.914 0.130 0.000 2.487 73 V HA 0.371 4.491 4.120 0.001 0.000 0.298 73 V C -0.179 175.996 176.094 0.136 0.000 1.028 73 V CA -0.693 61.661 62.300 0.089 0.000 0.860 73 V CB 1.966 33.817 31.823 0.047 0.000 0.991 73 V HN 0.389 nan 8.190 nan 0.000 0.427 74 V N 5.459 125.412 119.914 0.064 0.000 2.417 74 V HA 0.520 4.640 4.120 0.001 0.000 0.291 74 V C -0.340 175.742 176.094 -0.020 0.000 1.024 74 V CA -0.456 61.875 62.300 0.053 0.000 0.861 74 V CB 2.014 33.838 31.823 0.001 0.000 0.985 74 V HN 0.631 nan 8.190 nan 0.000 0.436 75 V N 7.471 127.383 119.914 -0.003 0.000 2.380 75 V HA 0.332 4.452 4.120 0.001 0.000 0.272 75 V C -2.365 173.711 176.094 -0.030 0.000 1.011 75 V CA -1.570 60.697 62.300 -0.055 0.000 0.826 75 V CB 1.713 33.518 31.823 -0.030 0.000 1.040 75 V HN 0.713 nan 8.190 nan 0.000 0.441 76 P HA 0.284 nan 4.420 nan 0.000 0.271 76 P C -0.337 176.996 177.300 0.054 0.000 1.216 76 P CA 0.039 63.151 63.100 0.020 0.000 0.776 76 P CB 1.314 33.043 31.700 0.049 0.000 0.881 77 I N 3.684 124.298 120.570 0.075 0.000 2.325 77 I HA 0.157 4.327 4.170 0.001 0.000 0.291 77 I C 0.999 177.195 176.117 0.132 0.000 1.019 77 I CA -0.809 60.542 61.300 0.085 0.000 1.302 77 I CB 0.391 38.431 38.000 0.067 0.000 1.401 77 I HN 0.125 nan 8.210 nan 0.000 0.485 78 L N 6.692 128.006 121.223 0.152 0.000 2.483 78 L HA 0.146 4.486 4.340 0.001 0.000 0.276 78 L C 1.457 178.459 176.870 0.219 0.000 1.213 78 L CA -0.001 54.955 54.840 0.194 0.000 0.843 78 L CB 0.169 42.353 42.059 0.209 0.000 1.107 78 L HN 0.658 nan 8.230 nan 0.000 0.487 79 R N 1.823 122.470 120.500 0.246 0.000 2.112 79 R HA 0.030 4.370 4.340 0.001 0.000 0.216 79 R C 2.077 178.600 176.300 0.371 0.000 1.080 79 R CA 1.036 57.300 56.100 0.272 0.000 0.996 79 R CB -0.170 30.321 30.300 0.319 0.000 0.902 79 R HN 0.847 nan 8.270 nan 0.000 0.449 80 A N 0.833 123.854 122.820 0.335 0.000 2.067 80 A HA -0.012 4.309 4.320 0.001 0.000 0.219 80 A C 2.209 179.909 177.584 0.193 0.000 1.158 80 A CA 1.359 53.559 52.037 0.272 0.000 0.661 80 A CB -0.772 18.335 19.000 0.179 0.000 0.801 80 A HN 0.434 nan 8.150 nan 0.000 0.452 81 G N -0.008 108.896 108.800 0.173 0.000 2.470 81 G HA2 -0.137 3.823 3.960 0.001 0.000 0.220 81 G HA3 -0.137 3.823 3.960 0.001 0.000 0.220 81 G C 1.426 176.409 174.900 0.139 0.000 1.121 81 G CA 0.890 46.069 45.100 0.132 0.000 0.766 81 G HN 0.464 nan 8.290 nan 0.000 0.553 82 L N 0.198 121.540 121.223 0.198 0.000 2.043 82 L HA -0.148 4.192 4.340 0.001 0.000 0.212 82 L C 2.920 179.897 176.870 0.179 0.000 1.075 82 L CA 0.824 55.788 54.840 0.207 0.000 0.752 82 L CB -0.553 41.663 42.059 0.262 0.000 0.891 82 L HN 0.118 nan 8.230 nan 0.000 0.432 83 V N -0.748 119.282 119.914 0.193 0.000 2.453 83 V HA -0.253 3.867 4.120 0.001 0.000 0.247 83 V C 2.435 178.567 176.094 0.064 0.000 1.048 83 V CA 1.540 63.915 62.300 0.125 0.000 1.049 83 V CB -0.373 31.502 31.823 0.086 0.000 0.672 83 V HN 0.384 nan 8.190 nan 0.000 0.457 84 M N 0.075 119.710 119.600 0.058 0.000 2.117 84 M HA -0.148 4.332 4.480 0.001 0.000 0.262 84 M C 2.441 178.757 176.300 0.027 0.000 1.065 84 M CA 2.127 57.446 55.300 0.032 0.000 1.114 84 M CB -0.598 32.026 32.600 0.040 0.000 1.361 84 M HN 0.404 nan 8.290 nan 0.000 0.408 85 A N 0.593 123.439 122.820 0.044 0.000 1.902 85 A HA -0.199 4.121 4.320 0.001 0.000 0.217 85 A C 1.699 179.296 177.584 0.021 0.000 1.181 85 A CA 2.000 54.053 52.037 0.026 0.000 0.623 85 A CB -0.787 18.234 19.000 0.034 0.000 0.818 85 A HN 0.418 nan 8.150 nan 0.000 0.443 86 D N -0.175 120.250 120.400 0.042 0.000 2.133 86 D HA -0.130 4.511 4.640 0.001 0.000 0.195 86 D C 2.041 178.347 176.300 0.010 0.000 0.997 86 D CA 1.574 55.596 54.000 0.036 0.000 0.840 86 D CB -0.776 40.056 40.800 0.053 0.000 0.947 86 D HN 0.453 nan 8.370 nan 0.000 0.452 87 G N 1.015 109.816 108.800 0.002 0.000 2.453 87 G HA2 -0.243 3.718 3.960 0.001 0.000 0.215 87 G HA3 -0.243 3.718 3.960 0.001 0.000 0.215 87 G C 1.742 176.620 174.900 -0.037 0.000 1.201 87 G CA 0.508 45.597 45.100 -0.018 0.000 0.784 87 G HN 0.285 nan 8.290 nan 0.000 0.545 88 I N 0.551 121.092 120.570 -0.048 0.000 2.361 88 I HA -0.043 4.127 4.170 0.001 0.000 0.251 88 I C 2.506 178.567 176.117 -0.093 0.000 1.133 88 I CA 0.787 62.032 61.300 -0.091 0.000 1.413 88 I CB 0.008 37.939 38.000 -0.115 0.000 1.073 88 I HN 0.117 nan 8.210 nan 0.000 0.424 89 L N 0.026 121.214 121.223 -0.058 0.000 2.353 89 L HA -0.182 4.159 4.340 0.001 0.000 0.220 89 L C 2.254 179.100 176.870 -0.040 0.000 1.133 89 L CA 1.003 55.815 54.840 -0.047 0.000 0.798 89 L CB -0.672 41.376 42.059 -0.019 0.000 0.922 89 L HN 0.312 nan 8.230 nan 0.000 0.445 90 E N 0.137 120.315 120.200 -0.037 0.000 2.110 90 E HA -0.204 4.147 4.350 0.001 0.000 0.193 90 E C 2.218 178.792 176.600 -0.043 0.000 0.988 90 E CA 1.057 57.438 56.400 -0.032 0.000 0.804 90 E CB 0.011 29.695 29.700 -0.026 0.000 0.745 90 E HN 0.522 nan 8.360 nan 0.000 0.458 91 L N -0.146 121.039 121.223 -0.065 0.000 2.298 91 L HA 0.049 4.389 4.340 0.001 0.000 0.209 91 L C 1.082 177.895 176.870 -0.096 0.000 1.084 91 L CA 0.375 55.167 54.840 -0.079 0.000 0.816 91 L CB 0.274 42.273 42.059 -0.100 0.000 0.967 91 L HN 0.046 nan 8.230 nan 0.000 0.460 92 L N 1.317 122.473 121.223 -0.112 0.000 2.825 92 L HA 0.214 4.555 4.340 0.001 0.000 0.236 92 L C -1.434 175.394 176.870 -0.069 0.000 1.301 92 L CA -0.968 53.805 54.840 -0.112 0.000 0.977 92 L CB 0.375 42.328 42.059 -0.177 0.000 1.300 92 L HN -0.090 nan 8.230 nan 0.000 0.486 93 P HA -0.133 nan 4.420 nan 0.000 0.222 93 P C 0.583 177.871 177.300 -0.020 0.000 1.147 93 P CA 1.163 64.246 63.100 -0.028 0.000 0.790 93 P CB 0.299 31.986 31.700 -0.021 0.000 0.780 94 N N -0.293 118.394 118.700 -0.023 0.000 2.322 94 N HA 0.141 4.881 4.740 0.001 0.000 0.194 94 N C 0.624 176.128 175.510 -0.010 0.000 1.126 94 N CA -0.041 53.001 53.050 -0.013 0.000 0.845 94 N CB 0.290 38.770 38.487 -0.012 0.000 0.976 94 N HN 0.118 nan 8.380 nan 0.000 0.475 95 A N 0.629 123.438 122.820 -0.017 0.000 2.425 95 A HA 0.327 4.647 4.320 0.001 0.000 0.242 95 A C 0.605 178.191 177.584 0.003 0.000 1.077 95 A CA -0.073 51.959 52.037 -0.007 0.000 0.781 95 A CB 0.413 19.403 19.000 -0.017 0.000 1.020 95 A HN 0.144 nan 8.150 nan 0.000 0.494 96 S N -0.453 115.253 115.700 0.011 0.000 2.592 96 S HA 0.465 4.936 4.470 0.001 0.000 0.271 96 S C -0.208 174.394 174.600 0.004 0.000 1.326 96 S CA -0.477 57.731 58.200 0.013 0.000 1.024 96 S CB 1.025 64.234 63.200 0.015 0.000 0.921 96 S HN 0.606 nan 8.310 nan 0.000 0.527 97 V N 1.598 121.513 119.914 0.001 0.000 2.531 97 V HA 0.734 4.854 4.120 0.001 0.000 0.301 97 V C 0.528 176.582 176.094 -0.067 0.000 1.034 97 V CA -0.662 61.607 62.300 -0.051 0.000 0.865 97 V CB 1.621 33.417 31.823 -0.045 0.000 0.995 97 V HN 0.970 nan 8.190 nan 0.000 0.424 98 G N 1.896 110.610 108.800 -0.142 0.000 2.454 98 G HA2 0.735 4.696 3.960 0.001 0.000 0.329 98 G HA3 0.735 4.696 3.960 0.001 0.000 0.329 98 G C -1.498 173.232 174.900 -0.283 0.000 1.177 98 G CA -0.531 44.510 45.100 -0.098 0.000 0.951 98 G HN 0.751 nan 8.290 nan 0.000 0.485 99 H N -0.612 118.508 119.070 0.083 0.000 2.589 99 H HA 0.553 5.109 4.556 0.001 0.000 0.351 99 H C -0.547 174.855 175.328 0.123 0.000 1.074 99 H CA -0.383 55.747 56.048 0.137 0.000 1.203 99 H CB 2.190 32.100 29.762 0.247 0.000 1.558 99 H HN 0.302 nan 8.280 nan 0.000 0.522 100 I N 2.008 122.686 120.570 0.181 0.000 2.466 100 I HA 0.430 4.600 4.170 0.001 0.000 0.289 100 I C 0.073 176.194 176.117 0.006 0.000 1.026 100 I CA -0.677 60.667 61.300 0.072 0.000 1.078 100 I CB 2.169 40.165 38.000 -0.006 0.000 1.249 100 I HN 0.744 nan 8.210 nan 0.000 0.429 101 G N 7.223 115.912 108.800 -0.186 0.000 2.437 101 G HA2 0.742 4.703 3.960 0.001 0.000 0.315 101 G HA3 0.742 4.703 3.960 0.001 0.000 0.315 101 G C -0.949 173.345 174.900 -1.011 0.000 1.210 101 G CA -0.248 44.361 45.100 -0.820 0.000 0.943 101 G HN 0.441 nan 8.290 nan 0.000 0.471 102 I N 1.888 122.196 120.570 -0.437 0.000 2.466 102 I HA 0.249 4.419 4.170 0.001 0.000 0.289 102 I C -1.079 175.207 176.117 0.281 0.000 1.026 102 I CA -1.073 60.187 61.300 -0.067 0.000 1.078 102 I CB 2.364 40.354 38.000 -0.017 0.000 1.249 102 I HN 0.541 nan 8.210 nan 0.000 0.429 103 Y N 7.164 127.643 120.300 0.297 0.000 2.327 103 Y HA 0.455 5.005 4.550 0.001 0.000 0.336 103 Y C -0.134 175.842 175.900 0.128 0.000 1.035 103 Y CA -0.572 57.676 58.100 0.247 0.000 1.165 103 Y CB 0.673 39.270 38.460 0.228 0.000 1.181 103 Y HN 0.482 nan 8.280 nan 0.000 0.494 104 R N 5.494 125.660 120.500 -0.556 0.000 2.294 104 R HA 0.187 4.527 4.340 0.001 0.000 0.319 104 R C -1.219 174.469 176.300 -1.021 0.000 0.984 104 R CA -0.648 55.098 56.100 -0.590 0.000 0.861 104 R CB 0.669 30.811 30.300 -0.262 0.000 1.104 104 R HN 0.769 nan 8.270 nan 0.000 0.451 105 D N 5.989 125.956 120.400 -0.722 0.000 2.325 105 D HA 0.131 4.771 4.640 0.001 0.000 0.251 105 D C -1.718 174.476 176.300 -0.176 0.000 1.196 105 D CA -2.259 51.505 54.000 -0.392 0.000 0.866 105 D CB 1.912 42.653 40.800 -0.098 0.000 1.101 105 D HN 0.348 nan 8.370 nan 0.000 0.476 106 P HA -0.096 nan 4.420 nan 0.000 0.218 106 P C 0.994 178.286 177.300 -0.013 0.000 1.149 106 P CA 0.825 63.901 63.100 -0.039 0.000 0.817 106 P CB 0.526 32.239 31.700 0.022 0.000 0.785 107 E N -0.873 119.335 120.200 0.013 0.000 2.046 107 E HA -0.077 4.273 4.350 0.001 0.000 0.190 107 E C 1.890 178.490 176.600 0.001 0.000 0.982 107 E CA 1.944 58.354 56.400 0.016 0.000 0.800 107 E CB -1.063 28.660 29.700 0.038 0.000 0.756 107 E HN 0.369 nan 8.360 nan 0.000 0.449 108 T N -1.710 112.843 114.554 -0.001 0.000 3.044 108 T HA 0.173 4.523 4.350 0.001 0.000 0.250 108 T C 1.298 175.984 174.700 -0.024 0.000 1.081 108 T CA -0.174 61.922 62.100 -0.005 0.000 1.040 108 T CB 0.123 68.997 68.868 0.010 0.000 0.962 108 T HN 0.131 nan 8.240 nan 0.000 0.506 109 L N 0.030 121.226 121.223 -0.044 0.000 4.179 109 L HA -0.175 4.165 4.340 0.001 0.000 0.418 109 L C -0.326 176.509 176.870 -0.059 0.000 1.168 109 L CA 0.385 55.189 54.840 -0.060 0.000 0.972 109 L CB -1.419 40.613 42.059 -0.046 0.000 2.005 109 L HN 0.512 nan 8.230 nan 0.000 0.935 110 Q N -0.028 119.738 119.800 -0.057 0.000 2.205 110 Q HA 0.742 5.082 4.340 0.001 0.000 0.249 110 Q C 0.230 176.186 176.000 -0.073 0.000 0.948 110 Q CA 0.351 56.130 55.803 -0.041 0.000 0.895 110 Q CB 2.092 30.826 28.738 -0.006 0.000 1.249 110 Q HN 0.313 nan 8.270 nan 0.000 0.458 111 A N 0.957 123.754 122.820 -0.038 0.000 2.355 111 A HA 0.733 5.053 4.320 0.001 0.000 0.324 111 A C -1.120 176.487 177.584 0.038 0.000 1.117 111 A CA -0.650 51.368 52.037 -0.032 0.000 0.785 111 A CB 1.751 20.738 19.000 -0.022 0.000 1.254 111 A HN 0.419 nan 8.150 nan 0.000 0.453 112 V N 1.334 121.309 119.914 0.102 0.000 2.925 112 V HA 0.466 4.587 4.120 0.001 0.000 0.311 112 V C -0.231 175.952 176.094 0.148 0.000 1.104 112 V CA -0.669 61.712 62.300 0.135 0.000 0.954 112 V CB 1.791 33.720 31.823 0.177 0.000 1.022 112 V HN 1.053 nan 8.190 nan 0.000 0.427 113 E N 3.832 124.085 120.200 0.088 0.000 2.324 113 E HA 0.108 4.459 4.350 0.001 0.000 0.271 113 E C -0.344 176.332 176.600 0.125 0.000 1.028 113 E CA 0.071 56.492 56.400 0.035 0.000 0.890 113 E CB 0.721 30.424 29.700 0.005 0.000 1.004 113 E HN 0.820 nan 8.360 nan 0.000 0.431 114 Y N 3.597 123.979 120.300 0.137 0.000 2.442 114 Y HA 0.300 4.850 4.550 0.000 0.000 0.250 114 Y C -0.609 175.420 175.900 0.215 0.000 1.113 114 Y CA -0.728 57.457 58.100 0.141 0.000 1.273 114 Y CB 0.299 38.831 38.460 0.121 0.000 1.138 114 Y HN 0.460 nan 8.280 nan 0.000 0.522 115 Y N 0.563 120.791 120.300 -0.119 0.000 2.565 115 Y HA 0.687 5.238 4.550 0.001 0.000 0.330 115 Y C -1.880 173.970 175.900 -0.084 0.000 1.150 115 Y CA -1.473 56.606 58.100 -0.036 0.000 1.055 115 Y CB 1.485 39.971 38.460 0.043 0.000 1.337 115 Y HN 0.161 nan 8.280 nan 0.000 0.457 116 A N 4.684 127.135 122.820 -0.616 0.000 2.480 116 A HA 0.675 4.995 4.320 0.001 0.000 0.289 116 A C -2.166 175.096 177.584 -0.537 0.000 1.044 116 A CA -0.704 51.088 52.037 -0.408 0.000 0.761 116 A CB 1.414 20.296 19.000 -0.198 0.000 1.289 116 A HN 0.455 nan 8.150 nan 0.000 0.401 117 K N 2.662 122.847 120.400 -0.358 0.000 2.613 117 K HA 0.739 5.059 4.320 0.001 0.000 0.248 117 K C -1.883 174.701 176.600 -0.025 0.000 0.959 117 K CA -0.192 55.975 56.287 -0.199 0.000 0.855 117 K CB 0.619 33.046 32.500 -0.122 0.000 1.143 117 K HN 0.627 nan 8.250 nan 0.000 0.437 118 L N 5.296 126.497 121.223 -0.037 0.000 2.354 118 L HA 0.691 5.031 4.340 0.001 0.000 0.269 118 L C -1.843 175.025 176.870 -0.004 0.000 1.005 118 L CA -2.042 52.788 54.840 -0.017 0.000 0.819 118 L CB 1.999 44.036 42.059 -0.037 0.000 1.311 118 L HN 0.631 nan 8.230 nan 0.000 0.423 119 P HA 0.326 nan 4.420 nan 0.000 0.276 119 P C -2.715 174.583 177.300 -0.003 0.000 1.261 119 P CA -1.545 61.559 63.100 0.006 0.000 0.800 119 P CB -0.388 31.318 31.700 0.011 0.000 1.066 120 P HA 0.130 nan 4.420 nan 0.000 0.262 120 P C -0.597 176.699 177.300 -0.007 0.000 1.182 120 P CA 0.704 63.801 63.100 -0.005 0.000 0.761 120 P CB 0.176 31.875 31.700 -0.001 0.000 0.795 121 L N 3.231 124.447 121.223 -0.012 0.000 2.354 121 L HA 0.625 4.965 4.340 0.001 0.000 0.269 121 L C 0.463 177.325 176.870 -0.015 0.000 1.005 121 L CA -0.652 54.179 54.840 -0.016 0.000 0.819 121 L CB 1.988 44.032 42.059 -0.025 0.000 1.311 121 L HN 0.487 nan 8.230 nan 0.000 0.423 122 N N -1.524 117.168 118.700 -0.014 0.000 3.277 122 N HA 0.233 4.973 4.740 0.001 0.000 0.278 122 N C -0.314 175.188 175.510 -0.014 0.000 1.544 122 N CA -0.743 52.299 53.050 -0.013 0.000 0.869 122 N CB 0.562 39.044 38.487 -0.007 0.000 1.584 122 N HN 0.319 nan 8.380 nan 0.000 0.564 123 D N -0.666 119.727 120.400 -0.012 0.000 2.182 123 D HA -0.095 4.545 4.640 0.001 0.000 0.201 123 D C 0.372 176.667 176.300 -0.008 0.000 0.986 123 D CA 1.362 55.355 54.000 -0.011 0.000 0.847 123 D CB -0.200 40.596 40.800 -0.007 0.000 0.942 123 D HN 0.522 nan 8.370 nan 0.000 0.467 124 D N 0.231 120.629 120.400 -0.003 0.000 2.234 124 D HA -0.026 4.615 4.640 0.001 0.000 0.205 124 D C 0.464 176.767 176.300 0.005 0.000 0.962 124 D CA 0.517 54.519 54.000 0.002 0.000 0.855 124 D CB -0.043 40.760 40.800 0.004 0.000 0.951 124 D HN 0.151 nan 8.370 nan 0.000 0.500 125 K N 1.720 122.120 120.400 -0.000 0.000 2.379 125 K HA 0.053 4.373 4.320 0.001 0.000 0.284 125 K C 0.182 176.781 176.600 -0.002 0.000 1.044 125 K CA 0.116 56.406 56.287 0.005 0.000 0.974 125 K CB 0.745 33.245 32.500 0.001 0.000 0.962 125 K HN -0.123 nan 8.250 nan 0.000 0.474 126 E N 2.918 123.133 120.200 0.025 0.000 2.089 126 E HA 0.100 4.450 4.350 0.001 0.000 0.284 126 E C -0.788 175.803 176.600 -0.015 0.000 1.023 126 E CA -0.325 56.076 56.400 0.002 0.000 0.819 126 E CB 1.132 30.900 29.700 0.114 0.000 1.076 126 E HN 0.200 nan 8.360 nan 0.000 0.396 127 V N 4.842 124.660 119.914 -0.160 0.000 2.394 127 V HA 0.301 4.421 4.120 0.001 0.000 0.282 127 V C -0.302 175.587 176.094 -0.342 0.000 1.031 127 V CA -0.581 61.650 62.300 -0.115 0.000 0.881 127 V CB 0.363 32.127 31.823 -0.098 0.000 0.982 127 V HN 0.406 nan 8.190 nan 0.000 0.451 128 F N 5.321 125.268 119.950 -0.005 0.000 2.388 128 F HA 0.567 5.094 4.527 0.001 0.000 0.358 128 F C -0.169 175.624 175.800 -0.010 0.000 1.122 128 F CA -0.711 57.290 58.000 0.001 0.000 1.056 128 F CB 1.466 40.464 39.000 -0.003 0.000 1.155 128 F HN 0.295 nan 8.300 nan 0.000 0.461 129 L N 5.596 126.875 121.223 0.092 0.000 2.282 129 L HA 0.661 5.001 4.340 0.001 0.000 0.288 129 L C -1.218 175.702 176.870 0.082 0.000 1.033 129 L CA -0.453 54.420 54.840 0.054 0.000 0.807 129 L CB 0.858 42.915 42.059 -0.003 0.000 1.209 129 L HN 0.483 nan 8.230 nan 0.000 0.423 130 L N 4.900 126.166 121.223 0.072 0.000 2.349 130 L HA 0.631 4.971 4.340 0.001 0.000 0.278 130 L C -1.187 175.725 176.870 0.070 0.000 0.996 130 L CA -0.534 54.352 54.840 0.077 0.000 0.825 130 L CB 1.797 43.899 42.059 0.071 0.000 1.243 130 L HN 0.504 nan 8.230 nan 0.000 0.412 131 D N 3.370 123.813 120.400 0.071 0.000 2.966 131 D HA 0.336 4.976 4.640 0.001 0.000 0.222 131 D C -2.222 174.119 176.300 0.069 0.000 1.292 131 D CA -1.505 52.539 54.000 0.073 0.000 0.907 131 D CB 3.317 44.156 40.800 0.065 0.000 1.621 131 D HN 0.048 nan 8.370 nan 0.000 0.557 132 P HA 0.013 nan 4.420 nan 0.000 0.216 132 P C 0.200 177.539 177.300 0.065 0.000 1.153 132 P CA 0.987 64.124 63.100 0.062 0.000 0.848 132 P CB 0.249 31.990 31.700 0.068 0.000 0.787 133 M N -0.027 119.617 119.600 0.073 0.000 2.072 133 M HA 0.258 4.738 4.480 0.001 0.000 0.331 133 M C -0.588 175.741 176.300 0.048 0.000 1.004 133 M CA -1.271 54.071 55.300 0.069 0.000 0.952 133 M CB 0.956 33.609 32.600 0.089 0.000 1.511 133 M HN -0.188 nan 8.290 nan 0.000 0.422 134 L N 4.024 125.272 121.223 0.042 0.000 2.321 134 L HA 0.656 4.996 4.340 0.001 0.000 0.272 134 L C 0.305 177.187 176.870 0.020 0.000 1.050 134 L CA 0.200 55.058 54.840 0.029 0.000 0.893 134 L CB 0.214 42.291 42.059 0.031 0.000 1.272 134 L HN 0.791 nan 8.230 nan 0.000 0.435 135 A N 2.784 125.608 122.820 0.006 0.000 2.383 135 A HA 0.154 4.474 4.320 0.001 0.000 0.225 135 A C 1.694 179.271 177.584 -0.013 0.000 1.946 135 A CA 0.959 52.993 52.037 -0.004 0.000 0.739 135 A CB -0.648 18.333 19.000 -0.031 0.000 1.405 135 A HN 0.670 nan 8.150 nan 0.000 0.548 136 T N -3.767 110.770 114.554 -0.029 0.000 3.023 136 T HA 0.359 4.710 4.350 0.001 0.000 0.266 136 T C 1.512 176.202 174.700 -0.017 0.000 1.093 136 T CA 1.449 63.533 62.100 -0.027 0.000 1.129 136 T CB 0.060 68.903 68.868 -0.042 0.000 0.899 136 T HN 1.994 nan 8.240 nan 0.000 0.491 137 G N 0.632 109.426 108.800 -0.010 0.000 2.195 137 G HA2 -0.363 3.598 3.960 0.001 0.000 0.246 137 G HA3 -0.363 3.598 3.960 0.001 0.000 0.246 137 G C 1.148 176.052 174.900 0.006 0.000 0.984 137 G CA 0.562 45.665 45.100 0.004 0.000 0.633 137 G HN 1.333 nan 8.290 nan 0.000 0.525 138 V N -1.235 118.672 119.914 -0.011 0.000 2.515 138 V HA -0.007 4.114 4.120 0.001 0.000 0.250 138 V C 2.433 178.527 176.094 0.001 0.000 1.058 138 V CA 2.888 65.182 62.300 -0.010 0.000 1.064 138 V CB -0.754 31.050 31.823 -0.032 0.000 0.675 138 V HN 0.353 nan 8.190 nan 0.000 0.461 139 S N 1.889 117.586 115.700 -0.004 0.000 2.355 139 S HA -0.146 4.325 4.470 0.001 0.000 0.222 139 S C 2.200 176.812 174.600 0.019 0.000 1.031 139 S CA 1.826 60.030 58.200 0.005 0.000 0.993 139 S CB -0.501 62.703 63.200 0.008 0.000 0.859 139 S HN 0.951 nan 8.310 nan 0.000 0.453 140 S N 1.569 117.284 115.700 0.026 0.000 2.428 140 S HA 0.106 4.576 4.470 0.001 0.000 0.230 140 S C 1.751 176.381 174.600 0.050 0.000 1.014 140 S CA 0.549 58.767 58.200 0.031 0.000 0.957 140 S CB -0.589 62.630 63.200 0.032 0.000 0.784 140 S HN 0.422 nan 8.310 nan 0.000 0.499 141 I N 1.187 121.807 120.570 0.083 0.000 2.315 141 I HA -0.101 4.070 4.170 0.001 0.000 0.248 141 I C 2.707 178.920 176.117 0.161 0.000 1.117 141 I CA 1.221 62.626 61.300 0.175 0.000 1.404 141 I CB -0.179 37.900 38.000 0.132 0.000 1.071 141 I HN 0.254 nan 8.210 nan 0.000 0.419 142 K N 1.451 121.897 120.400 0.078 0.000 2.057 142 K HA -0.083 4.237 4.320 0.001 0.000 0.206 142 K C 2.095 178.709 176.600 0.022 0.000 1.050 142 K CA 1.564 57.883 56.287 0.053 0.000 0.935 142 K CB -0.300 32.216 32.500 0.027 0.000 0.715 142 K HN 0.246 nan 8.250 nan 0.000 0.439 143 A N 0.642 123.463 122.820 0.003 0.000 1.902 143 A HA -0.128 4.193 4.320 0.001 0.000 0.217 143 A C 2.189 179.736 177.584 -0.063 0.000 1.181 143 A CA 1.702 53.724 52.037 -0.026 0.000 0.623 143 A CB -0.701 18.287 19.000 -0.020 0.000 0.818 143 A HN 0.340 nan 8.150 nan 0.000 0.443 144 I N -0.739 119.775 120.570 -0.093 0.000 2.226 144 I HA -0.252 3.918 4.170 0.001 0.000 0.245 144 I C 2.556 178.510 176.117 -0.272 0.000 1.100 144 I CA 1.650 62.796 61.300 -0.257 0.000 1.374 144 I CB -0.393 37.325 38.000 -0.471 0.000 1.057 144 I HN 0.508 nan 8.210 nan 0.000 0.413 145 E N 1.496 121.644 120.200 -0.086 0.000 2.070 145 E HA -0.259 4.092 4.350 0.001 0.000 0.197 145 E C 2.311 178.901 176.600 -0.017 0.000 1.004 145 E CA 1.684 58.106 56.400 0.036 0.000 0.805 145 E CB -0.066 29.709 29.700 0.125 0.000 0.744 145 E HN 0.466 nan 8.360 nan 0.000 0.451 146 I N 0.684 121.236 120.570 -0.030 0.000 2.226 146 I HA -0.289 3.882 4.170 0.001 0.000 0.245 146 I C 2.429 178.512 176.117 -0.057 0.000 1.100 146 I CA 0.733 62.010 61.300 -0.038 0.000 1.374 146 I CB -0.129 37.846 38.000 -0.042 0.000 1.057 146 I HN 0.176 nan 8.210 nan 0.000 0.413 147 L N 0.342 121.516 121.223 -0.082 0.000 2.017 147 L HA -0.232 4.109 4.340 0.001 0.000 0.208 147 L C 2.591 179.409 176.870 -0.088 0.000 1.073 147 L CA 1.576 56.363 54.840 -0.089 0.000 0.745 147 L CB -0.548 41.443 42.059 -0.113 0.000 0.894 147 L HN 0.150 nan 8.230 nan 0.000 0.432 148 K N -0.107 120.224 120.400 -0.114 0.000 2.097 148 K HA -0.204 4.117 4.320 0.001 0.000 0.206 148 K C 1.955 178.530 176.600 -0.042 0.000 1.049 148 K CA 1.377 57.611 56.287 -0.088 0.000 0.933 148 K CB -0.169 32.265 32.500 -0.111 0.000 0.717 148 K HN 0.376 nan 8.250 nan 0.000 0.442 149 E N 0.671 120.853 120.200 -0.030 0.000 2.160 149 E HA -0.147 4.203 4.350 0.001 0.000 0.195 149 E C 1.277 177.863 176.600 -0.023 0.000 0.991 149 E CA 0.812 57.202 56.400 -0.017 0.000 0.810 149 E CB -0.012 29.681 29.700 -0.013 0.000 0.742 149 E HN 0.305 nan 8.360 nan 0.000 0.466 150 N N -0.888 117.792 118.700 -0.033 0.000 2.322 150 N HA 0.018 4.758 4.740 0.001 0.000 0.194 150 N C 0.736 176.228 175.510 -0.029 0.000 1.126 150 N CA 0.741 53.772 53.050 -0.031 0.000 0.845 150 N CB 1.538 40.003 38.487 -0.038 0.000 0.976 150 N HN 0.256 nan 8.380 nan 0.000 0.475 151 G N 0.306 109.087 108.800 -0.031 0.000 2.184 151 G HA2 -0.218 3.743 3.960 0.001 0.000 0.206 151 G HA3 -0.218 3.743 3.960 0.001 0.000 0.206 151 G C 0.257 175.136 174.900 -0.036 0.000 0.995 151 G CA -0.036 45.048 45.100 -0.028 0.000 0.651 151 G HN 0.503 nan 8.290 nan 0.000 0.511 152 A N 0.007 122.798 122.820 -0.050 0.000 2.483 152 A HA 0.664 4.984 4.320 0.001 0.000 0.238 152 A C 1.242 178.785 177.584 -0.068 0.000 1.070 152 A CA 1.411 53.410 52.037 -0.063 0.000 0.770 152 A CB 0.673 19.623 19.000 -0.083 0.000 1.008 152 A HN 0.196 nan 8.150 nan 0.000 0.497 153 K N 0.499 120.861 120.400 -0.064 0.000 2.431 153 K HA 0.093 4.413 4.320 0.001 0.000 0.213 153 K C -0.027 176.526 176.600 -0.078 0.000 1.258 153 K CA 0.718 56.969 56.287 -0.060 0.000 0.845 153 K CB 0.089 32.567 32.500 -0.037 0.000 1.498 153 K HN 0.838 nan 8.250 nan 0.000 0.451 154 K N 2.232 122.586 120.400 -0.076 0.000 2.267 154 K HA 0.393 4.713 4.320 0.001 0.000 0.282 154 K C -0.287 176.219 176.600 -0.155 0.000 1.078 154 K CA -0.060 56.169 56.287 -0.098 0.000 0.903 154 K CB 0.904 33.367 32.500 -0.062 0.000 1.111 154 K HN 0.048 nan 8.250 nan 0.000 0.475 155 I N 2.132 122.593 120.570 -0.181 0.000 2.498 155 I HA 0.190 4.360 4.170 0.001 0.000 0.290 155 I C -0.636 175.344 176.117 -0.227 0.000 1.032 155 I CA -0.757 60.413 61.300 -0.217 0.000 1.073 155 I CB 2.561 40.448 38.000 -0.188 0.000 1.251 155 I HN 0.535 nan 8.210 nan 0.000 0.426 156 T N 6.386 120.759 114.554 -0.303 0.000 2.824 156 T HA 0.475 4.826 4.350 0.001 0.000 0.282 156 T C -0.772 173.902 174.700 -0.044 0.000 0.993 156 T CA -0.416 61.571 62.100 -0.189 0.000 0.967 156 T CB 1.687 70.359 68.868 -0.326 0.000 0.960 156 T HN 0.215 nan 8.240 nan 0.000 0.441 157 L N 4.996 126.249 121.223 0.051 0.000 2.282 157 L HA 0.691 5.031 4.340 0.001 0.000 0.288 157 L C -0.976 175.999 176.870 0.175 0.000 1.033 157 L CA -0.466 54.423 54.840 0.081 0.000 0.807 157 L CB 0.999 43.081 42.059 0.038 0.000 1.209 157 L HN 0.442 nan 8.230 nan 0.000 0.423 158 V N 5.412 125.428 119.914 0.170 0.000 2.384 158 V HA 0.926 5.046 4.120 0.001 0.000 0.287 158 V C 0.159 176.325 176.094 0.120 0.000 1.020 158 V CA -0.113 62.297 62.300 0.183 0.000 0.850 158 V CB 0.779 32.706 31.823 0.173 0.000 0.987 158 V HN 1.032 nan 8.190 nan 0.000 0.436 159 A N 3.340 126.226 122.820 0.110 0.000 2.532 159 A HA 0.850 5.170 4.320 0.001 0.000 0.290 159 A C -0.069 177.555 177.584 0.066 0.000 1.143 159 A CA -0.447 51.636 52.037 0.077 0.000 0.728 159 A CB 1.734 20.773 19.000 0.066 0.000 1.317 159 A HN 0.679 nan 8.150 nan 0.000 0.414 160 L N 0.367 121.618 121.223 0.047 0.000 2.121 160 L HA 0.485 4.825 4.340 0.001 0.000 0.200 160 L C 0.142 177.033 176.870 0.035 0.000 1.077 160 L CA 1.362 56.219 54.840 0.029 0.000 0.766 160 L CB -0.046 42.016 42.059 0.005 0.000 0.931 160 L HN 0.615 nan 8.230 nan 0.000 0.452 161 I N 0.105 120.700 120.570 0.041 0.000 2.509 161 I HA 0.553 4.723 4.170 0.001 0.000 0.293 161 I C -0.614 175.529 176.117 0.044 0.000 1.020 161 I CA -0.725 60.601 61.300 0.043 0.000 1.088 161 I CB 1.740 39.771 38.000 0.051 0.000 1.267 161 I HN 0.113 nan 8.210 nan 0.000 0.430 162 A N 4.236 127.077 122.820 0.036 0.000 2.354 162 A HA 0.942 5.262 4.320 0.001 0.000 0.321 162 A C -0.571 177.029 177.584 0.027 0.000 1.125 162 A CA -0.588 51.467 52.037 0.030 0.000 0.799 162 A CB 1.616 20.628 19.000 0.021 0.000 1.293 162 A HN 0.791 nan 8.150 nan 0.000 0.452 163 A N 1.555 124.389 122.820 0.023 0.000 2.306 163 A HA 0.732 5.053 4.320 0.001 0.000 0.330 163 A C -1.932 175.658 177.584 0.010 0.000 1.146 163 A CA -1.770 50.278 52.037 0.019 0.000 0.827 163 A CB 0.388 19.401 19.000 0.021 0.000 1.178 163 A HN 0.481 nan 8.150 nan 0.000 0.490 164 P HA -0.260 nan 4.420 nan 0.000 0.216 164 P C 1.271 178.569 177.300 -0.003 0.000 1.157 164 P CA 2.057 65.157 63.100 0.001 0.000 0.880 164 P CB 0.058 31.759 31.700 0.001 0.000 0.791 165 E N -0.705 119.493 120.200 -0.002 0.000 2.118 165 E HA -0.169 4.181 4.350 0.001 0.000 0.195 165 E C 2.267 178.863 176.600 -0.008 0.000 0.992 165 E CA 1.754 58.149 56.400 -0.007 0.000 0.804 165 E CB -1.648 28.047 29.700 -0.009 0.000 0.741 165 E HN 0.223 nan 8.360 nan 0.000 0.458 166 G N 1.557 110.355 108.800 -0.004 0.000 2.402 166 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 166 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 166 G C 1.786 176.687 174.900 0.002 0.000 1.162 166 G CA 1.021 46.120 45.100 -0.001 0.000 0.777 166 G HN 0.214 nan 8.290 nan 0.000 0.539 167 V N 0.870 120.784 119.914 -0.001 0.000 2.295 167 V HA -0.180 3.940 4.120 0.001 0.000 0.246 167 V C 2.672 178.761 176.094 -0.008 0.000 1.049 167 V CA 2.272 64.569 62.300 -0.005 0.000 1.024 167 V CB -0.635 31.182 31.823 -0.011 0.000 0.648 167 V HN 0.467 nan 8.190 nan 0.000 0.447 168 E N 0.566 120.759 120.200 -0.012 0.000 2.058 168 E HA -0.223 4.127 4.350 0.001 0.000 0.194 168 E C 2.332 178.920 176.600 -0.020 0.000 0.997 168 E CA 1.425 57.815 56.400 -0.017 0.000 0.801 168 E CB -0.419 29.270 29.700 -0.017 0.000 0.746 168 E HN 0.596 nan 8.360 nan 0.000 0.450 169 A N 0.953 123.762 122.820 -0.018 0.000 1.908 169 A HA -0.166 4.154 4.320 0.001 0.000 0.218 169 A C 2.531 180.102 177.584 -0.021 0.000 1.181 169 A CA 1.360 53.382 52.037 -0.024 0.000 0.627 169 A CB -0.731 18.258 19.000 -0.019 0.000 0.818 169 A HN 0.129 nan 8.150 nan 0.000 0.445 170 V N 0.151 120.070 119.914 0.008 0.000 2.343 170 V HA -0.275 3.845 4.120 0.001 0.000 0.247 170 V C 2.561 178.675 176.094 0.034 0.000 1.051 170 V CA 2.357 64.685 62.300 0.047 0.000 1.036 170 V CB -0.740 31.119 31.823 0.061 0.000 0.654 170 V HN 0.843 nan 8.190 nan 0.000 0.451 171 E N 0.286 120.489 120.200 0.005 0.000 2.153 171 E HA -0.254 4.096 4.350 0.001 0.000 0.194 171 E C 2.197 178.779 176.600 -0.030 0.000 0.988 171 E CA 1.308 57.705 56.400 -0.005 0.000 0.811 171 E CB -0.090 29.600 29.700 -0.015 0.000 0.746 171 E HN 0.565 nan 8.360 nan 0.000 0.466 172 K N 0.080 120.450 120.400 -0.049 0.000 2.097 172 K HA -0.170 4.150 4.320 0.001 0.000 0.206 172 K C 2.144 178.666 176.600 -0.130 0.000 1.049 172 K CA 1.460 57.702 56.287 -0.074 0.000 0.933 172 K CB 0.005 32.463 32.500 -0.070 0.000 0.717 172 K HN -0.090 nan 8.250 nan 0.000 0.442 173 K N -0.348 119.933 120.400 -0.197 0.000 2.141 173 K HA 0.006 4.327 4.320 0.001 0.000 0.202 173 K C -0.226 176.050 176.600 -0.541 0.000 1.045 173 K CA 1.051 57.072 56.287 -0.443 0.000 0.971 173 K CB 0.402 32.536 32.500 -0.610 0.000 0.795 173 K HN -0.034 nan 8.250 nan 0.000 0.459 174 Y N 1.644 121.928 120.300 -0.026 0.000 2.748 174 Y HA 0.213 4.764 4.550 0.001 0.000 0.359 174 Y C 0.297 176.176 175.900 -0.035 0.000 1.030 174 Y CA -1.098 56.984 58.100 -0.030 0.000 1.169 174 Y CB 0.632 39.074 38.460 -0.031 0.000 1.127 174 Y HN 0.236 nan 8.280 nan 0.000 0.644 175 E N -1.117 119.131 120.200 0.081 0.000 2.401 175 E HA -0.170 4.180 4.350 0.001 0.000 0.199 175 E C -0.112 176.502 176.600 0.022 0.000 1.023 175 E CA 1.447 57.866 56.400 0.031 0.000 0.859 175 E CB 0.222 29.927 29.700 0.007 0.000 0.780 175 E HN 0.381 nan 8.360 nan 0.000 0.523 176 D N 0.819 121.241 120.400 0.036 0.000 2.369 176 D HA 0.091 4.732 4.640 0.001 0.000 0.211 176 D C -0.221 176.063 176.300 -0.027 0.000 1.077 176 D CA 0.028 54.027 54.000 -0.003 0.000 0.842 176 D CB 0.880 41.676 40.800 -0.006 0.000 0.947 176 D HN 0.003 nan 8.370 nan 0.000 0.509 177 V N 2.560 122.470 119.914 -0.007 0.000 2.408 177 V HA 0.071 4.192 4.120 0.001 0.000 0.267 177 V C 0.637 176.702 176.094 -0.049 0.000 1.047 177 V CA -0.488 61.788 62.300 -0.040 0.000 0.937 177 V CB 1.172 32.980 31.823 -0.025 0.000 0.999 177 V HN -0.157 nan 8.190 nan 0.000 0.472 178 K N 5.507 125.863 120.400 -0.073 0.000 2.218 178 K HA 0.559 4.880 4.320 0.001 0.000 0.276 178 K C -0.527 176.028 176.600 -0.075 0.000 1.022 178 K CA -0.164 56.062 56.287 -0.102 0.000 0.946 178 K CB 1.707 34.151 32.500 -0.092 0.000 1.000 178 K HN 0.519 nan 8.250 nan 0.000 0.468 179 I N 3.295 123.754 120.570 -0.185 0.000 2.418 179 I HA 0.233 4.404 4.170 0.001 0.000 0.287 179 I C -0.873 175.079 176.117 -0.275 0.000 1.008 179 I CA -0.974 60.265 61.300 -0.103 0.000 1.104 179 I CB 0.995 38.959 38.000 -0.061 0.000 1.264 179 I HN 0.380 nan 8.210 nan 0.000 0.438 180 Y N 5.733 126.052 120.300 0.032 0.000 2.331 180 Y HA 0.603 5.154 4.550 0.001 0.000 0.338 180 Y C 0.187 176.112 175.900 0.043 0.000 0.992 180 Y CA -0.733 57.395 58.100 0.046 0.000 1.121 180 Y CB 1.932 40.434 38.460 0.071 0.000 1.184 180 Y HN 0.363 nan 8.280 nan 0.000 0.469 181 V N -0.554 119.441 119.914 0.135 0.000 3.130 181 V HA 0.861 4.981 4.120 0.001 0.000 0.310 181 V C 0.148 176.296 176.094 0.090 0.000 1.158 181 V CA -0.573 61.785 62.300 0.096 0.000 1.029 181 V CB 1.618 33.472 31.823 0.052 0.000 1.057 181 V HN 0.740 nan 8.190 nan 0.000 0.436 182 A N 1.361 124.220 122.820 0.066 0.000 2.021 182 A HA 0.852 5.172 4.320 0.001 0.000 0.216 182 A C 1.132 178.743 177.584 0.046 0.000 1.163 182 A CA 1.016 53.085 52.037 0.054 0.000 0.676 182 A CB -0.327 18.692 19.000 0.032 0.000 0.818 182 A HN 2.416 nan 8.150 nan 0.000 0.453 183 A N -1.367 121.477 122.820 0.040 0.000 2.594 183 A HA 0.570 4.890 4.320 0.001 0.000 0.296 183 A C -1.564 176.038 177.584 0.029 0.000 1.061 183 A CA -0.452 51.604 52.037 0.033 0.000 0.689 183 A CB 0.623 19.641 19.000 0.030 0.000 1.280 183 A HN 0.785 nan 8.150 nan 0.000 0.406 184 L N 1.797 123.034 121.223 0.023 0.000 2.298 184 L HA 0.682 5.022 4.340 0.001 0.000 0.284 184 L C -0.659 176.224 176.870 0.021 0.000 1.013 184 L CA -0.040 54.812 54.840 0.019 0.000 0.824 184 L CB 0.942 43.007 42.059 0.011 0.000 1.221 184 L HN 0.737 nan 8.230 nan 0.000 0.418 185 D N 2.068 122.484 120.400 0.025 0.000 2.507 185 D HA 0.245 4.885 4.640 0.001 0.000 0.280 185 D C 0.705 177.019 176.300 0.024 0.000 1.219 185 D CA -0.213 53.803 54.000 0.028 0.000 1.085 185 D CB 0.783 41.606 40.800 0.037 0.000 1.134 185 D HN 0.633 nan 8.370 nan 0.000 0.583 186 E N -0.660 119.556 120.200 0.026 0.000 2.075 186 E HA 0.105 4.455 4.350 0.001 0.000 0.190 186 E C 0.460 177.073 176.600 0.021 0.000 0.969 186 E CA 0.484 56.897 56.400 0.021 0.000 0.815 186 E CB 0.548 30.261 29.700 0.022 0.000 0.776 186 E HN 0.314 nan 8.360 nan 0.000 0.457 187 R N -0.942 119.574 120.500 0.027 0.000 2.888 187 R HA 0.300 4.641 4.340 0.001 0.000 0.277 187 R C -1.674 174.648 176.300 0.037 0.000 0.981 187 R CA -0.736 55.379 56.100 0.025 0.000 0.841 187 R CB 0.269 30.581 30.300 0.020 0.000 1.405 187 R HN -0.064 nan 8.270 nan 0.000 0.472 188 L N 1.747 122.989 121.223 0.033 0.000 2.334 188 L HA 0.464 4.804 4.340 0.001 0.000 0.272 188 L C -0.030 176.873 176.870 0.055 0.000 1.020 188 L CA -1.265 53.603 54.840 0.047 0.000 0.812 188 L CB 1.535 43.608 42.059 0.023 0.000 1.264 188 L HN 0.779 nan 8.230 nan 0.000 0.439 189 N N -0.140 118.618 118.700 0.096 0.000 2.405 189 N HA 0.102 4.842 4.740 0.001 0.000 0.269 189 N C 0.560 176.104 175.510 0.057 0.000 1.249 189 N CA 0.180 53.290 53.050 0.100 0.000 0.974 189 N CB -0.055 38.531 38.487 0.166 0.000 1.204 189 N HN 0.620 nan 8.380 nan 0.000 0.565 190 D N -2.079 118.322 120.400 0.001 0.000 2.309 190 D HA -0.137 4.503 4.640 0.001 0.000 0.212 190 D C 0.817 176.948 176.300 -0.283 0.000 0.968 190 D CA 1.377 55.283 54.000 -0.157 0.000 0.882 190 D CB -0.925 39.737 40.800 -0.229 0.000 0.918 190 D HN 0.758 nan 8.370 nan 0.000 0.503 191 H N -2.089 117.036 119.070 0.092 0.000 2.529 191 H HA 0.467 5.023 4.556 0.001 0.000 0.277 191 H C 1.966 177.290 175.328 -0.007 0.000 1.004 191 H CA 0.404 56.511 56.048 0.097 0.000 1.167 191 H CB 0.902 30.803 29.762 0.231 0.000 1.445 191 H HN 0.439 nan 8.280 nan 0.000 0.554 192 G N 0.017 108.842 108.800 0.043 0.000 2.147 192 G HA2 -0.320 3.640 3.960 0.001 0.000 0.244 192 G HA3 -0.320 3.640 3.960 0.001 0.000 0.244 192 G C -0.459 174.345 174.900 -0.159 0.000 1.005 192 G CA -0.265 44.792 45.100 -0.072 0.000 0.713 192 G HN 0.376 nan 8.290 nan 0.000 0.515 193 Y N -0.270 120.075 120.300 0.075 0.000 2.310 193 Y HA 0.584 5.134 4.550 0.000 0.000 0.326 193 Y C 1.528 177.456 175.900 0.047 0.000 1.151 193 Y CA -0.951 57.184 58.100 0.060 0.000 1.195 193 Y CB 0.769 39.266 38.460 0.060 0.000 1.210 193 Y HN 0.153 nan 8.280 nan 0.000 0.483 194 I N 4.670 125.360 120.570 0.199 0.000 2.618 194 I HA 0.041 4.211 4.170 0.001 0.000 0.284 194 I C -0.330 175.861 176.117 0.124 0.000 1.146 194 I CA 0.523 61.899 61.300 0.127 0.000 1.425 194 I CB 0.102 38.163 38.000 0.102 0.000 1.383 194 I HN 0.371 nan 8.210 nan 0.000 0.562 195 I N 8.302 128.925 120.570 0.088 0.000 2.441 195 I HA 0.278 4.448 4.170 0.001 0.000 0.295 195 I C -1.484 174.663 176.117 0.050 0.000 0.994 195 I CA -1.719 59.621 61.300 0.068 0.000 1.144 195 I CB 1.915 39.950 38.000 0.059 0.000 1.314 195 I HN 0.398 nan 8.210 nan 0.000 0.445 196 P HA -0.011 nan 4.420 nan 0.000 0.229 196 P C 0.976 178.306 177.300 0.051 0.000 1.160 196 P CA 0.921 64.046 63.100 0.041 0.000 0.777 196 P CB 0.322 32.039 31.700 0.029 0.000 0.814 197 G N 1.618 110.454 108.800 0.061 0.000 2.627 197 G HA2 -0.236 3.724 3.960 0.001 0.000 0.312 197 G HA3 -0.236 3.724 3.960 0.001 0.000 0.312 197 G C 0.155 175.102 174.900 0.078 0.000 1.299 197 G CA 0.990 46.137 45.100 0.079 0.000 0.989 197 G HN 0.465 nan 8.290 nan 0.000 0.547 198 L N -2.659 118.624 121.223 0.100 0.000 3.695 198 L HA 0.678 5.018 4.340 0.001 0.000 0.349 198 L C 1.109 178.018 176.870 0.066 0.000 1.304 198 L CA 0.833 55.738 54.840 0.109 0.000 1.078 198 L CB 0.003 42.180 42.059 0.198 0.000 1.440 198 L HN 2.728 nan 8.230 nan 0.000 0.620 199 G N 0.136 108.949 108.800 0.021 0.000 2.499 199 G HA2 -0.213 3.748 3.960 0.001 0.000 0.232 199 G HA3 -0.213 3.748 3.960 0.001 0.000 0.232 199 G C -1.071 173.849 174.900 0.033 0.000 1.251 199 G CA 0.180 45.222 45.100 -0.097 0.000 0.917 199 G HN 0.482 nan 8.290 nan 0.000 0.580 200 D N 1.568 121.957 120.400 -0.019 0.000 2.359 200 D HA 0.585 5.225 4.640 0.001 0.000 0.230 200 D C 1.370 177.711 176.300 0.069 0.000 1.118 200 D CA 0.624 54.727 54.000 0.172 0.000 0.844 200 D CB 1.109 41.997 40.800 0.147 0.000 1.059 200 D HN 0.785 nan 8.370 nan 0.000 0.493 201 A N 3.766 126.676 122.820 0.151 0.000 1.873 201 A HA -0.045 4.275 4.320 0.001 0.000 0.215 201 A C 2.009 179.637 177.584 0.074 0.000 1.186 201 A CA 1.731 53.872 52.037 0.174 0.000 0.616 201 A CB -0.837 18.301 19.000 0.229 0.000 0.823 201 A HN 0.636 nan 8.150 nan 0.000 0.442 202 G N -0.049 108.815 108.800 0.107 0.000 2.476 202 G HA2 -0.299 3.661 3.960 0.001 0.000 0.218 202 G HA3 -0.299 3.661 3.960 0.001 0.000 0.218 202 G C 1.149 176.096 174.900 0.078 0.000 1.164 202 G CA 1.364 46.546 45.100 0.137 0.000 0.768 202 G HN 0.454 nan 8.290 nan 0.000 0.560 203 D N 0.283 120.713 120.400 0.051 0.000 2.117 203 D HA -0.045 4.596 4.640 0.001 0.000 0.197 203 D C 2.680 178.910 176.300 -0.117 0.000 0.987 203 D CA 0.616 54.621 54.000 0.009 0.000 0.829 203 D CB -0.223 40.573 40.800 -0.008 0.000 0.961 203 D HN 0.272 nan 8.370 nan 0.000 0.460 204 R N -0.112 120.218 120.500 -0.285 0.000 2.189 204 R HA 0.064 4.404 4.340 0.001 0.000 0.218 204 R C 2.344 178.321 176.300 -0.539 0.000 1.074 204 R CA 0.296 56.050 56.100 -0.577 0.000 0.991 204 R CB -0.078 29.522 30.300 -1.168 0.000 0.883 204 R HN 0.235 nan 8.270 nan 0.000 0.457 205 L N -0.942 120.040 121.223 -0.401 0.000 2.095 205 L HA -0.054 4.286 4.340 0.001 0.000 0.204 205 L C 1.128 177.703 176.870 -0.492 0.000 1.080 205 L CA 1.152 55.700 54.840 -0.488 0.000 0.759 205 L CB 0.012 41.412 42.059 -1.100 0.000 0.914 205 L HN 0.097 nan 8.230 nan 0.000 0.439 206 F N -1.730 118.236 119.950 0.026 0.000 2.706 206 F HA 0.311 4.838 4.527 0.000 0.000 0.313 206 F C 0.898 176.696 175.800 -0.003 0.000 1.096 206 F CA -0.695 57.318 58.000 0.022 0.000 1.219 206 F CB 0.004 39.022 39.000 0.030 0.000 1.051 206 F HN -0.128 nan 8.300 nan 0.000 0.568 207 R N 1.887 122.442 120.500 0.093 0.000 3.332 207 R HA -0.150 4.190 4.340 0.001 0.000 0.263 207 R C -0.636 175.697 176.300 0.055 0.000 1.053 207 R CA 0.814 56.936 56.100 0.037 0.000 0.705 207 R CB -1.710 28.607 30.300 0.028 0.000 1.166 207 R HN 0.410 nan 8.270 nan 0.000 0.427 208 T N -2.015 112.582 114.554 0.071 0.000 2.952 208 T HA 0.746 5.096 4.350 0.001 0.000 0.286 208 T C 0.014 174.732 174.700 0.030 0.000 1.024 208 T CA -1.083 61.053 62.100 0.059 0.000 1.029 208 T CB 2.665 71.590 68.868 0.094 0.000 1.094 208 T HN 0.056 nan 8.240 nan 0.000 0.515 209 K N 0.000 120.413 120.400 0.022 0.000 2.780 209 K HA 0.000 4.320 4.320 0.001 0.000 0.191 209 K CA 0.000 56.292 56.287 0.008 0.000 0.838 209 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543