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 3ivz_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKVAYVQMNP QILEPDKNYS KAEKLIKEAS KQGAQLVVLP ELFDTGYNFE DATA SEQUENCE TREEVFEIAQ KIPEGETTTF LMDVARDTGV YIVAGTAEKD GDVLYNSAVV DATA SEQUENCE VGPRGFIGKY RKIHLFYREK FFFEPGDLGF RVFDLGFMKV GVMIXFDWFF DATA SEQUENCE PESARTLALK GADVIAHPAN LVMPYAPRAM PIRALENKVY TVTADRVGEE DATA SEQUENCE RGLKFIGKSL IASPKAEVLS MASETEEEVG VAEIDLSLVR NKRINDLNDI DATA SEQUENCE FKDRREEYYF R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.074 176.094 -0.033 0.000 1.182 2 V CA 0.000 62.309 62.300 0.014 0.000 1.235 2 V CB 0.000 31.888 31.823 0.108 0.000 1.184 3 K N 2.412 122.799 120.400 -0.022 0.000 2.182 3 K HA 0.856 5.175 4.320 -0.001 0.000 0.262 3 K C -0.608 175.983 176.600 -0.016 0.000 0.957 3 K CA -0.643 55.619 56.287 -0.041 0.000 0.842 3 K CB 2.274 34.746 32.500 -0.046 0.000 1.099 3 K HN 0.676 nan 8.250 nan 0.000 0.438 4 V N -1.016 118.874 119.914 -0.041 0.000 2.919 4 V HA 0.978 5.097 4.120 -0.001 0.000 0.316 4 V C -0.854 175.210 176.094 -0.050 0.000 1.077 4 V CA -0.872 61.418 62.300 -0.017 0.000 0.977 4 V CB 1.665 33.478 31.823 -0.016 0.000 1.039 4 V HN 0.822 nan 8.190 nan 0.000 0.441 5 A N 2.319 125.117 122.820 -0.037 0.000 2.520 5 A HA 0.863 5.182 4.320 -0.001 0.000 0.298 5 A C -1.143 176.422 177.584 -0.032 0.000 1.051 5 A CA -0.729 51.233 52.037 -0.125 0.000 0.690 5 A CB 1.516 20.444 19.000 -0.120 0.000 1.281 5 A HN 1.709 nan 8.150 nan 0.000 0.402 6 Y N -0.374 119.934 120.300 0.015 0.000 2.453 6 Y HA 0.794 5.343 4.550 -0.001 0.000 0.326 6 Y C -0.505 175.395 175.900 -0.000 0.000 1.186 6 Y CA -1.456 56.649 58.100 0.009 0.000 1.200 6 Y CB 1.325 39.791 38.460 0.010 0.000 1.247 6 Y HN 0.298 nan 8.280 nan 0.000 0.482 7 V N 3.080 123.139 119.914 0.241 0.000 2.350 7 V HA 0.229 4.348 4.120 -0.001 0.000 0.285 7 V C -0.643 175.552 176.094 0.170 0.000 1.014 7 V CA -0.657 61.739 62.300 0.161 0.000 0.831 7 V CB 1.170 33.024 31.823 0.051 0.000 1.000 7 V HN 0.878 nan 8.190 nan 0.000 0.433 8 Q N 6.610 126.527 119.800 0.194 0.000 2.368 8 Q HA 0.701 5.040 4.340 -0.001 0.000 0.256 8 Q C -0.472 175.569 176.000 0.068 0.000 0.980 8 Q CA -0.415 55.439 55.803 0.085 0.000 0.887 8 Q CB 1.072 29.841 28.738 0.052 0.000 1.221 8 Q HN 0.877 nan 8.270 nan 0.000 0.458 9 M N 1.338 120.967 119.600 0.048 0.000 2.775 9 M HA 0.610 5.089 4.480 -0.001 0.000 0.296 9 M C -0.959 175.359 176.300 0.031 0.000 1.248 9 M CA -1.146 54.186 55.300 0.055 0.000 0.800 9 M CB 1.550 34.201 32.600 0.085 0.000 1.765 9 M HN 0.311 nan 8.290 nan 0.000 0.472 10 N N 1.519 120.243 118.700 0.040 0.000 2.851 10 N HA 0.519 5.258 4.740 -0.001 0.000 0.248 10 N C -2.884 172.644 175.510 0.030 0.000 1.221 10 N CA -1.529 51.535 53.050 0.023 0.000 0.847 10 N CB 0.739 39.248 38.487 0.038 0.000 1.150 10 N HN 0.398 nan 8.380 nan 0.000 0.507 11 P HA 0.020 nan 4.420 nan 0.000 0.265 11 P C -0.566 176.740 177.300 0.011 0.000 1.193 11 P CA 0.108 63.224 63.100 0.026 0.000 0.765 11 P CB 0.556 32.265 31.700 0.015 0.000 0.823 12 Q N 2.603 122.402 119.800 -0.002 0.000 2.337 12 Q HA 0.305 4.644 4.340 -0.001 0.000 0.255 12 Q C -0.211 175.787 176.000 -0.003 0.000 0.997 12 Q CA -0.332 55.471 55.803 -0.000 0.000 0.925 12 Q CB -0.138 28.591 28.738 -0.015 0.000 1.212 12 Q HN 0.408 nan 8.270 nan 0.000 0.436 13 I N 4.602 125.189 120.570 0.028 0.000 2.821 13 I HA -0.208 3.961 4.170 -0.001 0.000 0.294 13 I C 0.113 176.256 176.117 0.043 0.000 1.210 13 I CA 0.724 62.056 61.300 0.053 0.000 1.430 13 I CB 0.088 38.131 38.000 0.071 0.000 1.356 13 I HN 0.886 nan 8.210 nan 0.000 0.563 14 L N 5.552 126.812 121.223 0.061 0.000 4.429 14 L HA -0.218 4.121 4.340 -0.001 0.000 0.422 14 L C -0.299 176.537 176.870 -0.057 0.000 1.149 14 L CA 0.319 55.167 54.840 0.012 0.000 0.972 14 L CB -1.600 40.473 42.059 0.024 0.000 2.059 14 L HN 0.695 nan 8.230 nan 0.000 0.870 15 E N -0.644 119.501 120.200 -0.091 0.000 3.167 15 E HA 0.250 4.599 4.350 -0.001 0.000 0.212 15 E C -1.686 174.760 176.600 -0.257 0.000 1.143 15 E CA -1.445 54.874 56.400 -0.135 0.000 1.002 15 E CB 1.122 30.768 29.700 -0.090 0.000 1.315 15 E HN 0.110 nan 8.360 nan 0.000 0.422 16 P HA -0.140 nan 4.420 nan 0.000 0.216 16 P C 0.860 177.561 177.300 -0.999 0.000 1.150 16 P CA 0.996 63.644 63.100 -0.753 0.000 0.837 16 P CB 0.489 31.785 31.700 -0.672 0.000 0.786 17 D N -0.323 119.770 120.400 -0.511 0.000 2.117 17 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 17 D C 1.777 177.959 176.300 -0.196 0.000 0.987 17 D CA 1.204 55.040 54.000 -0.273 0.000 0.829 17 D CB -0.424 40.317 40.800 -0.098 0.000 0.961 17 D HN 0.224 nan 8.370 nan 0.000 0.460 18 K N 0.320 120.616 120.400 -0.174 0.000 2.057 18 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 18 K C 1.756 178.309 176.600 -0.078 0.000 1.049 18 K CA 0.872 57.105 56.287 -0.090 0.000 0.931 18 K CB 0.035 32.492 32.500 -0.070 0.000 0.714 18 K HN 0.066 nan 8.250 nan 0.000 0.440 19 N N -0.025 118.571 118.700 -0.173 0.000 2.270 19 N HA -0.117 4.622 4.740 -0.001 0.000 0.181 19 N C 1.691 177.261 175.510 0.099 0.000 1.016 19 N CA 1.098 54.111 53.050 -0.062 0.000 0.870 19 N CB -0.256 38.115 38.487 -0.194 0.000 0.979 19 N HN 0.194 nan 8.380 nan 0.000 0.431 20 Y N 1.784 121.985 120.300 -0.165 0.000 2.145 20 Y HA -0.032 4.517 4.550 -0.001 0.000 0.286 20 Y C 2.700 178.511 175.900 -0.147 0.000 1.145 20 Y CA 0.290 58.063 58.100 -0.544 0.000 1.148 20 Y CB -0.927 36.870 38.460 -1.105 0.000 0.981 20 Y HN -0.005 nan 8.280 nan 0.000 0.507 21 S N -0.227 115.530 115.700 0.095 0.000 2.356 21 S HA -0.209 4.261 4.470 -0.001 0.000 0.223 21 S C 2.078 176.773 174.600 0.159 0.000 1.032 21 S CA 1.685 59.966 58.200 0.135 0.000 1.005 21 S CB -0.263 62.983 63.200 0.077 0.000 0.867 21 S HN 0.270 nan 8.310 nan 0.000 0.449 22 K N 2.223 122.706 120.400 0.137 0.000 2.057 22 K HA 0.071 4.390 4.320 -0.001 0.000 0.207 22 K C 1.968 178.669 176.600 0.168 0.000 1.049 22 K CA 1.527 57.893 56.287 0.131 0.000 0.931 22 K CB -0.815 31.751 32.500 0.111 0.000 0.714 22 K HN 0.223 nan 8.250 nan 0.000 0.440 23 A N 0.789 123.759 122.820 0.250 0.000 1.877 23 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 23 A C 2.199 179.914 177.584 0.218 0.000 1.186 23 A CA 1.893 54.065 52.037 0.226 0.000 0.620 23 A CB -0.732 18.433 19.000 0.275 0.000 0.822 23 A HN 0.605 nan 8.150 nan 0.000 0.443 24 E N 0.040 120.456 120.200 0.360 0.000 2.058 24 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 24 E C 2.092 178.766 176.600 0.123 0.000 0.997 24 E CA 1.722 58.266 56.400 0.240 0.000 0.801 24 E CB -0.189 29.712 29.700 0.334 0.000 0.746 24 E HN 0.628 nan 8.360 nan 0.000 0.450 25 K N 0.290 120.765 120.400 0.126 0.000 2.044 25 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 25 K C 2.219 178.852 176.600 0.055 0.000 1.049 25 K CA 1.688 58.022 56.287 0.079 0.000 0.927 25 K CB -0.149 32.398 32.500 0.078 0.000 0.713 25 K HN 0.195 nan 8.250 nan 0.000 0.443 26 L N 0.549 121.808 121.223 0.061 0.000 2.179 26 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 26 L C 2.318 179.198 176.870 0.017 0.000 1.096 26 L CA 0.569 55.432 54.840 0.039 0.000 0.779 26 L CB -0.164 41.924 42.059 0.048 0.000 0.922 26 L HN 0.190 nan 8.230 nan 0.000 0.443 27 I N -0.365 120.213 120.570 0.014 0.000 2.202 27 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 27 I C 2.484 178.590 176.117 -0.019 0.000 1.091 27 I CA 1.243 62.534 61.300 -0.015 0.000 1.368 27 I CB -0.346 37.631 38.000 -0.038 0.000 1.058 27 I HN 0.178 nan 8.210 nan 0.000 0.410 28 K N 0.542 120.937 120.400 -0.008 0.000 2.059 28 K HA -0.291 4.029 4.320 -0.001 0.000 0.212 28 K C 2.079 178.672 176.600 -0.012 0.000 1.050 28 K CA 2.100 58.380 56.287 -0.011 0.000 0.927 28 K CB -0.284 32.217 32.500 0.003 0.000 0.714 28 K HN 0.213 nan 8.250 nan 0.000 0.447 29 E N 1.163 121.360 120.200 -0.005 0.000 2.150 29 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 29 E C 1.699 178.284 176.600 -0.026 0.000 0.985 29 E CA 1.421 57.814 56.400 -0.011 0.000 0.814 29 E CB -0.152 29.547 29.700 -0.003 0.000 0.752 29 E HN 0.262 nan 8.360 nan 0.000 0.466 30 A N 0.056 122.857 122.820 -0.031 0.000 1.902 30 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 30 A C 2.489 180.048 177.584 -0.042 0.000 1.181 30 A CA 1.893 53.902 52.037 -0.047 0.000 0.623 30 A CB -1.065 17.907 19.000 -0.046 0.000 0.818 30 A HN 0.342 nan 8.150 nan 0.000 0.443 31 S N -0.688 114.991 115.700 -0.035 0.000 2.355 31 S HA -0.159 4.310 4.470 -0.001 0.000 0.222 31 S C 2.073 176.652 174.600 -0.035 0.000 1.031 31 S CA 1.609 59.788 58.200 -0.036 0.000 0.993 31 S CB -0.318 62.858 63.200 -0.039 0.000 0.859 31 S HN 0.551 nan 8.310 nan 0.000 0.453 32 K N 0.422 120.804 120.400 -0.031 0.000 2.160 32 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 32 K C 1.971 178.553 176.600 -0.031 0.000 1.047 32 K CA 1.236 57.507 56.287 -0.028 0.000 0.930 32 K CB -0.148 32.340 32.500 -0.021 0.000 0.720 32 K HN 0.492 nan 8.250 nan 0.000 0.450 33 Q N -0.823 118.955 119.800 -0.036 0.000 2.365 33 Q HA 0.012 4.351 4.340 -0.001 0.000 0.203 33 Q C 0.542 176.516 176.000 -0.044 0.000 0.929 33 Q CA 0.479 56.257 55.803 -0.041 0.000 0.948 33 Q CB 0.745 29.452 28.738 -0.051 0.000 1.043 33 Q HN 0.566 nan 8.270 nan 0.000 0.505 34 G N 0.433 109.208 108.800 -0.042 0.000 2.157 34 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.239 34 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.239 34 G C 0.215 175.088 174.900 -0.044 0.000 0.982 34 G CA 0.019 45.092 45.100 -0.044 0.000 0.650 34 G HN 0.497 nan 8.290 nan 0.000 0.527 35 A N -0.503 122.293 122.820 -0.040 0.000 2.462 35 A HA 0.643 4.962 4.320 -0.001 0.000 0.243 35 A C 1.059 178.640 177.584 -0.005 0.000 1.076 35 A CA 1.301 53.323 52.037 -0.024 0.000 0.773 35 A CB 0.378 19.362 19.000 -0.027 0.000 1.010 35 A HN 0.518 nan 8.150 nan 0.000 0.493 36 Q N -0.030 119.788 119.800 0.030 0.000 2.378 36 Q HA 0.298 4.637 4.340 -0.001 0.000 0.229 36 Q C -0.438 175.705 176.000 0.238 0.000 0.882 36 Q CA 0.194 56.040 55.803 0.071 0.000 0.936 36 Q CB 0.596 29.306 28.738 -0.046 0.000 1.092 36 Q HN 0.647 nan 8.270 nan 0.000 0.535 37 L N 0.340 121.677 121.223 0.189 0.000 2.410 37 L HA 0.559 4.898 4.340 -0.001 0.000 0.270 37 L C -1.619 175.309 176.870 0.098 0.000 0.983 37 L CA -0.858 54.094 54.840 0.187 0.000 0.822 37 L CB 2.153 44.305 42.059 0.153 0.000 1.285 37 L HN -0.277 nan 8.230 nan 0.000 0.409 38 V N 5.403 125.368 119.914 0.085 0.000 2.531 38 V HA 0.601 4.720 4.120 -0.001 0.000 0.301 38 V C -0.641 175.483 176.094 0.050 0.000 1.034 38 V CA -0.691 61.635 62.300 0.044 0.000 0.865 38 V CB 1.970 33.800 31.823 0.011 0.000 0.995 38 V HN 0.527 nan 8.190 nan 0.000 0.424 39 V N 6.144 126.099 119.914 0.068 0.000 2.384 39 V HA 0.517 4.636 4.120 -0.001 0.000 0.287 39 V C -0.284 175.848 176.094 0.063 0.000 1.020 39 V CA -0.512 61.837 62.300 0.081 0.000 0.850 39 V CB 1.436 33.333 31.823 0.122 0.000 0.987 39 V HN 0.575 nan 8.190 nan 0.000 0.436 40 L N 7.267 128.498 121.223 0.014 0.000 2.400 40 L HA 0.666 5.005 4.340 -0.001 0.000 0.264 40 L C -2.187 174.708 176.870 0.042 0.000 1.061 40 L CA -1.832 52.991 54.840 -0.028 0.000 0.799 40 L CB 0.928 42.840 42.059 -0.244 0.000 1.240 40 L HN 0.396 nan 8.230 nan 0.000 0.461 41 P HA 0.087 nan 4.420 nan 0.000 0.275 41 P C -0.870 176.519 177.300 0.148 0.000 1.266 41 P CA -0.660 62.480 63.100 0.068 0.000 0.793 41 P CB 0.335 32.048 31.700 0.022 0.000 1.074 42 E N 1.072 121.341 120.200 0.115 0.000 2.442 42 E HA -0.016 4.333 4.350 -0.001 0.000 0.262 42 E C -0.053 176.666 176.600 0.200 0.000 1.004 42 E CA -0.181 56.325 56.400 0.177 0.000 0.928 42 E CB -0.299 29.506 29.700 0.176 0.000 0.937 42 E HN 0.330 nan 8.360 nan 0.000 0.446 43 L N 4.865 126.226 121.223 0.230 0.000 3.854 43 L HA -0.281 4.058 4.340 -0.001 0.000 0.460 43 L C 0.812 177.777 176.870 0.158 0.000 1.228 43 L CA 0.282 55.246 54.840 0.206 0.000 0.760 43 L CB -1.817 40.390 42.059 0.246 0.000 1.597 43 L HN 0.648 nan 8.230 nan 0.000 0.852 44 F N 0.071 120.086 119.950 0.108 0.000 2.259 44 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 44 F C 1.963 177.796 175.800 0.057 0.000 1.088 44 F CA 1.312 59.357 58.000 0.076 0.000 1.358 44 F CB -0.222 38.840 39.000 0.102 0.000 1.040 44 F HN 0.389 nan 8.300 nan 0.000 0.505 45 D N 0.269 120.076 120.400 -0.989 0.000 2.162 45 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 45 D C 1.876 177.931 176.300 -0.409 0.000 0.967 45 D CA 1.893 55.337 54.000 -0.927 0.000 0.840 45 D CB -1.368 38.968 40.800 -0.772 0.000 0.972 45 D HN 0.473 nan 8.370 nan 0.000 0.482 46 T N -3.913 110.546 114.554 -0.159 0.000 3.015 46 T HA 0.451 4.801 4.350 -0.001 0.000 0.250 46 T C 1.269 176.051 174.700 0.137 0.000 1.057 46 T CA 0.355 62.473 62.100 0.030 0.000 1.066 46 T CB 0.042 69.022 68.868 0.185 0.000 0.959 46 T HN 0.544 nan 8.240 nan 0.000 0.488 47 G N 0.685 109.533 108.800 0.081 0.000 2.760 47 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.246 47 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.246 47 G C -0.161 174.738 174.900 -0.002 0.000 1.359 47 G CA 0.084 45.217 45.100 0.055 0.000 0.861 47 G HN 0.446 nan 8.290 nan 0.000 0.541 48 Y N 0.376 120.502 120.300 -0.290 0.000 2.673 48 Y HA 0.379 4.928 4.550 -0.001 0.000 0.278 48 Y C 1.696 177.153 175.900 -0.737 0.000 1.127 48 Y CA 0.716 58.590 58.100 -0.376 0.000 1.261 48 Y CB 0.493 38.958 38.460 0.008 0.000 1.412 48 Y HN 0.534 nan 8.280 nan 0.000 0.496 49 N N 1.795 120.411 118.700 -0.141 0.000 3.245 49 N HA 0.102 4.841 4.740 -0.001 0.000 0.296 49 N C -1.606 173.788 175.510 -0.193 0.000 1.254 49 N CA -0.152 52.890 53.050 -0.013 0.000 1.190 49 N CB -1.011 37.615 38.487 0.233 0.000 1.460 49 N HN 0.047 nan 8.380 nan 0.000 0.538 50 F N 0.021 119.924 119.950 -0.078 0.000 2.459 50 F HA 0.177 4.703 4.527 -0.001 0.000 0.346 50 F C 1.823 177.575 175.800 -0.079 0.000 1.128 50 F CA -0.342 57.499 58.000 -0.266 0.000 1.268 50 F CB 0.721 39.244 39.000 -0.795 0.000 1.161 50 F HN 0.286 nan 8.300 nan 0.000 0.583 51 E N -0.313 119.973 120.200 0.143 0.000 2.216 51 E HA 0.039 4.388 4.350 -0.001 0.000 0.192 51 E C 0.260 176.958 176.600 0.164 0.000 0.973 51 E CA 0.898 57.389 56.400 0.152 0.000 0.851 51 E CB 0.399 30.154 29.700 0.092 0.000 0.804 51 E HN 0.727 nan 8.360 nan 0.000 0.477 52 T N -2.725 111.875 114.554 0.078 0.000 2.896 52 T HA 0.357 4.706 4.350 -0.001 0.000 0.297 52 T C 0.329 174.984 174.700 -0.076 0.000 1.108 52 T CA -0.887 61.256 62.100 0.072 0.000 1.004 52 T CB 2.559 71.429 68.868 0.003 0.000 1.159 52 T HN -0.149 nan 8.240 nan 0.000 0.499 53 R N 0.018 120.532 120.500 0.024 0.000 2.148 53 R HA -0.062 4.277 4.340 -0.001 0.000 0.227 53 R C 1.553 177.736 176.300 -0.195 0.000 1.103 53 R CA 1.384 57.414 56.100 -0.117 0.000 0.983 53 R CB -0.190 30.113 30.300 0.005 0.000 0.874 53 R HN 0.732 nan 8.270 nan 0.000 0.451 54 E N 0.620 120.752 120.200 -0.113 0.000 2.110 54 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 54 E C 1.669 178.219 176.600 -0.084 0.000 0.988 54 E CA 1.900 58.263 56.400 -0.061 0.000 0.804 54 E CB 0.005 29.680 29.700 -0.042 0.000 0.745 54 E HN 0.602 nan 8.360 nan 0.000 0.458 55 E N 0.049 120.159 120.200 -0.151 0.000 2.152 55 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 55 E C 2.131 178.557 176.600 -0.290 0.000 0.983 55 E CA 0.996 57.300 56.400 -0.161 0.000 0.818 55 E CB -0.260 29.381 29.700 -0.099 0.000 0.758 55 E HN 0.141 nan 8.360 nan 0.000 0.467 56 V N 0.352 119.923 119.914 -0.572 0.000 2.407 56 V HA -0.166 3.954 4.120 -0.001 0.000 0.245 56 V C 1.886 177.779 176.094 -0.334 0.000 1.041 56 V CA 1.307 63.158 62.300 -0.748 0.000 1.040 56 V CB -0.411 30.396 31.823 -1.692 0.000 0.671 56 V HN 0.277 nan 8.190 nan 0.000 0.455 57 F N 1.930 121.662 119.950 -0.365 0.000 2.161 57 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 57 F C 2.484 178.191 175.800 -0.155 0.000 1.089 57 F CA 2.337 60.205 58.000 -0.219 0.000 1.282 57 F CB -0.504 38.391 39.000 -0.176 0.000 1.010 57 F HN 0.465 nan 8.300 nan 0.000 0.485 58 E N 0.791 120.926 120.200 -0.110 0.000 2.130 58 E HA -0.263 4.086 4.350 -0.001 0.000 0.196 58 E C 1.933 178.418 176.600 -0.191 0.000 0.998 58 E CA 2.292 58.606 56.400 -0.144 0.000 0.806 58 E CB -0.622 29.029 29.700 -0.083 0.000 0.738 58 E HN 0.666 nan 8.360 nan 0.000 0.459 59 I N -2.310 118.148 120.570 -0.188 0.000 3.941 59 I HA 0.391 4.561 4.170 -0.001 0.000 0.321 59 I C 0.921 176.949 176.117 -0.150 0.000 1.284 59 I CA -0.283 60.924 61.300 -0.154 0.000 1.226 59 I CB 0.367 38.288 38.000 -0.132 0.000 1.045 59 I HN -0.010 nan 8.210 nan 0.000 0.420 60 A N 2.025 124.732 122.820 -0.188 0.000 2.425 60 A HA 0.467 4.786 4.320 -0.001 0.000 0.249 60 A C -0.116 177.396 177.584 -0.119 0.000 1.084 60 A CA -0.069 51.894 52.037 -0.124 0.000 0.781 60 A CB 0.339 19.281 19.000 -0.098 0.000 1.019 60 A HN 0.395 nan 8.150 nan 0.000 0.490 61 Q N 1.057 120.837 119.800 -0.034 0.000 2.306 61 Q HA 0.331 4.670 4.340 -0.001 0.000 0.265 61 Q C -0.639 175.363 176.000 0.004 0.000 1.022 61 Q CA -0.488 55.305 55.803 -0.017 0.000 0.853 61 Q CB 1.876 30.632 28.738 0.031 0.000 1.327 61 Q HN 0.748 nan 8.270 nan 0.000 0.449 62 K N 1.316 121.707 120.400 -0.016 0.000 2.258 62 K HA 0.444 4.764 4.320 -0.001 0.000 0.264 62 K C -0.087 176.500 176.600 -0.022 0.000 1.007 62 K CA -0.063 56.219 56.287 -0.007 0.000 0.941 62 K CB 0.618 33.104 32.500 -0.024 0.000 0.966 62 K HN 0.421 nan 8.250 nan 0.000 0.480 63 I N 3.279 123.829 120.570 -0.033 0.000 2.436 63 I HA 0.186 4.356 4.170 -0.001 0.000 0.289 63 I C -1.691 174.280 176.117 -0.243 0.000 1.010 63 I CA -1.937 59.291 61.300 -0.122 0.000 1.098 63 I CB 2.264 40.259 38.000 -0.008 0.000 1.266 63 I HN 0.540 nan 8.210 nan 0.000 0.434 64 P HA 0.176 nan 4.420 nan 0.000 0.268 64 P C 0.542 177.662 177.300 -0.300 0.000 1.329 64 P CA 0.235 62.947 63.100 -0.646 0.000 0.899 64 P CB 0.479 31.422 31.700 -1.263 0.000 1.378 65 E N 0.469 120.559 120.200 -0.183 0.000 2.204 65 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 65 E C 1.540 178.099 176.600 -0.068 0.000 0.989 65 E CA 0.840 57.177 56.400 -0.106 0.000 0.824 65 E CB -0.703 28.953 29.700 -0.073 0.000 0.756 65 E HN 0.291 nan 8.360 nan 0.000 0.477 66 G N -0.019 108.748 108.800 -0.055 0.000 2.563 66 G HA2 0.057 4.016 3.960 -0.001 0.000 0.283 66 G HA3 0.057 4.016 3.960 -0.001 0.000 0.283 66 G C 0.274 175.177 174.900 0.005 0.000 1.309 66 G CA -0.437 44.652 45.100 -0.018 0.000 1.022 66 G HN 0.021 nan 8.290 nan 0.000 0.501 67 E N -1.116 119.104 120.200 0.033 0.000 2.106 67 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 67 E C 2.656 179.257 176.600 0.001 0.000 0.984 67 E CA 1.552 57.969 56.400 0.029 0.000 0.806 67 E CB 0.010 29.764 29.700 0.091 0.000 0.750 67 E HN 0.440 nan 8.360 nan 0.000 0.458 68 T N 0.116 114.739 114.554 0.115 0.000 2.857 68 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 68 T C 1.958 176.782 174.700 0.207 0.000 1.048 68 T CA 1.464 63.684 62.100 0.200 0.000 1.139 68 T CB -0.272 68.804 68.868 0.345 0.000 0.874 68 T HN 0.153 nan 8.240 nan 0.000 0.455 69 T N 2.125 116.756 114.554 0.128 0.000 2.777 69 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 69 T C 2.532 177.261 174.700 0.047 0.000 1.040 69 T CA 1.801 63.959 62.100 0.098 0.000 1.141 69 T CB -0.614 68.257 68.868 0.005 0.000 0.868 69 T HN 0.681 nan 8.240 nan 0.000 0.444 70 T N 0.599 115.163 114.554 0.016 0.000 2.857 70 T HA -0.040 4.310 4.350 -0.001 0.000 0.266 70 T C 1.767 176.457 174.700 -0.016 0.000 1.048 70 T CA 0.640 62.735 62.100 -0.009 0.000 1.139 70 T CB -0.787 68.072 68.868 -0.014 0.000 0.874 70 T HN 0.289 nan 8.240 nan 0.000 0.455 71 F N 2.572 122.417 119.950 -0.176 0.000 2.065 71 F HA -0.014 4.512 4.527 -0.001 0.000 0.298 71 F C 1.928 177.658 175.800 -0.117 0.000 1.112 71 F CA 1.297 59.154 58.000 -0.238 0.000 1.212 71 F CB -0.653 37.988 39.000 -0.598 0.000 0.975 71 F HN 0.097 nan 8.300 nan 0.000 0.476 72 L N -0.399 120.647 121.223 -0.295 0.000 2.093 72 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 72 L C 2.604 179.324 176.870 -0.249 0.000 1.085 72 L CA 1.344 55.974 54.840 -0.349 0.000 0.755 72 L CB -0.645 41.402 42.059 -0.020 0.000 0.904 72 L HN 0.279 nan 8.230 nan 0.000 0.435 73 M N -0.377 119.143 119.600 -0.133 0.000 2.080 73 M HA -0.244 4.235 4.480 -0.001 0.000 0.260 73 M C 1.812 178.022 176.300 -0.151 0.000 1.068 73 M CA 1.709 56.949 55.300 -0.100 0.000 1.109 73 M CB -0.520 32.059 32.600 -0.037 0.000 1.342 73 M HN 0.202 nan 8.290 nan 0.000 0.405 74 D N 0.020 120.309 120.400 -0.185 0.000 2.097 74 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 74 D C 2.101 178.270 176.300 -0.219 0.000 0.989 74 D CA 1.289 55.187 54.000 -0.171 0.000 0.827 74 D CB -0.449 40.268 40.800 -0.138 0.000 0.966 74 D HN 0.156 nan 8.370 nan 0.000 0.456 75 V N 1.497 121.193 119.914 -0.364 0.000 2.343 75 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 75 V C 2.542 178.505 176.094 -0.218 0.000 1.051 75 V CA 1.760 63.866 62.300 -0.324 0.000 1.036 75 V CB -0.940 30.588 31.823 -0.492 0.000 0.654 75 V HN 0.177 nan 8.190 nan 0.000 0.451 76 A N 0.132 122.823 122.820 -0.215 0.000 1.873 76 A HA -0.306 4.014 4.320 -0.001 0.000 0.218 76 A C 2.442 179.925 177.584 -0.169 0.000 1.193 76 A CA 2.345 54.273 52.037 -0.182 0.000 0.629 76 A CB -0.667 18.223 19.000 -0.184 0.000 0.826 76 A HN 0.466 nan 8.150 nan 0.000 0.447 77 R N -0.688 119.722 120.500 -0.150 0.000 2.091 77 R HA -0.188 4.152 4.340 -0.001 0.000 0.238 77 R C 1.425 177.661 176.300 -0.106 0.000 1.136 77 R CA 1.998 58.025 56.100 -0.121 0.000 0.959 77 R CB -0.349 29.893 30.300 -0.097 0.000 0.856 77 R HN 0.503 nan 8.270 nan 0.000 0.437 78 D N -1.000 119.337 120.400 -0.105 0.000 2.149 78 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 78 D C 1.761 178.014 176.300 -0.077 0.000 0.972 78 D CA 1.894 55.845 54.000 -0.081 0.000 0.835 78 D CB -0.050 40.706 40.800 -0.074 0.000 0.966 78 D HN 0.438 nan 8.370 nan 0.000 0.476 79 T N -3.581 110.918 114.554 -0.091 0.000 3.044 79 T HA 0.307 4.656 4.350 -0.001 0.000 0.250 79 T C 1.671 176.319 174.700 -0.087 0.000 1.081 79 T CA 0.688 62.741 62.100 -0.080 0.000 1.040 79 T CB 0.493 69.315 68.868 -0.078 0.000 0.962 79 T HN 0.165 nan 8.240 nan 0.000 0.506 80 G N 1.365 110.097 108.800 -0.112 0.000 2.153 80 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.252 80 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.252 80 G C 0.168 174.983 174.900 -0.142 0.000 0.994 80 G CA 0.409 45.431 45.100 -0.131 0.000 0.698 80 G HN 1.522 nan 8.290 nan 0.000 0.521 81 V N -3.052 116.785 119.914 -0.127 0.000 2.834 81 V HA 0.861 4.980 4.120 -0.001 0.000 0.313 81 V C 0.213 176.244 176.094 -0.106 0.000 1.060 81 V CA -2.148 60.119 62.300 -0.056 0.000 0.989 81 V CB 1.305 33.122 31.823 -0.010 0.000 1.041 81 V HN 0.235 nan 8.190 nan 0.000 0.459 82 Y N 2.535 122.851 120.300 0.026 0.000 2.310 82 Y HA 0.726 5.275 4.550 -0.001 0.000 0.326 82 Y C 0.339 176.244 175.900 0.008 0.000 1.151 82 Y CA -0.431 57.689 58.100 0.033 0.000 1.195 82 Y CB 1.476 39.999 38.460 0.106 0.000 1.210 82 Y HN 0.535 nan 8.280 nan 0.000 0.483 83 I N 3.278 123.918 120.570 0.117 0.000 2.498 83 I HA 0.389 4.558 4.170 -0.001 0.000 0.290 83 I C -1.264 174.880 176.117 0.045 0.000 1.032 83 I CA -1.003 60.324 61.300 0.045 0.000 1.073 83 I CB 1.854 39.840 38.000 -0.024 0.000 1.251 83 I HN 0.203 nan 8.210 nan 0.000 0.426 84 V N 4.998 124.942 119.914 0.050 0.000 2.384 84 V HA 0.818 4.938 4.120 -0.001 0.000 0.287 84 V C 0.027 176.164 176.094 0.071 0.000 1.020 84 V CA -0.386 61.953 62.300 0.064 0.000 0.850 84 V CB 1.415 33.291 31.823 0.088 0.000 0.987 84 V HN 0.845 nan 8.190 nan 0.000 0.436 85 A N 3.480 126.367 122.820 0.111 0.000 2.455 85 A HA 0.835 5.154 4.320 -0.001 0.000 0.300 85 A C 0.077 177.830 177.584 0.281 0.000 1.040 85 A CA -0.214 51.906 52.037 0.137 0.000 0.697 85 A CB 1.612 20.646 19.000 0.057 0.000 1.265 85 A HN 1.042 nan 8.150 nan 0.000 0.407 86 G N 0.430 109.426 108.800 0.328 0.000 2.403 86 G HA2 0.525 4.484 3.960 -0.001 0.000 0.259 86 G HA3 0.525 4.484 3.960 -0.001 0.000 0.259 86 G C -0.139 175.000 174.900 0.399 0.000 1.244 86 G CA 0.497 45.795 45.100 0.329 0.000 0.849 86 G HN 1.115 nan 8.290 nan 0.000 0.532 87 T N -0.105 114.612 114.554 0.273 0.000 2.982 87 T HA 0.580 4.930 4.350 -0.001 0.000 0.321 87 T C -0.145 174.655 174.700 0.166 0.000 1.229 87 T CA 0.017 62.244 62.100 0.212 0.000 1.044 87 T CB 1.210 70.228 68.868 0.250 0.000 1.184 87 T HN 1.141 nan 8.240 nan 0.000 0.477 88 A N 3.279 126.199 122.820 0.166 0.000 2.454 88 A HA 0.510 4.830 4.320 -0.001 0.000 0.260 88 A C 0.247 177.948 177.584 0.195 0.000 1.106 88 A CA -0.229 51.948 52.037 0.234 0.000 0.780 88 A CB 0.035 19.208 19.000 0.289 0.000 1.044 88 A HN 0.797 nan 8.150 nan 0.000 0.498 89 E N 2.515 122.859 120.200 0.241 0.000 2.133 89 E HA 0.295 4.645 4.350 -0.001 0.000 0.274 89 E C -0.554 176.184 176.600 0.231 0.000 0.930 89 E CA -0.589 55.940 56.400 0.215 0.000 0.770 89 E CB 0.760 30.599 29.700 0.231 0.000 1.104 89 E HN 0.600 nan 8.360 nan 0.000 0.403 90 K N 4.019 124.496 120.400 0.129 0.000 2.248 90 K HA 0.116 4.436 4.320 -0.001 0.000 0.281 90 K C -1.110 175.572 176.600 0.137 0.000 1.054 90 K CA -0.387 55.955 56.287 0.091 0.000 0.903 90 K CB 0.804 33.250 32.500 -0.090 0.000 1.077 90 K HN 0.282 nan 8.250 nan 0.000 0.474 91 D N 4.017 124.535 120.400 0.197 0.000 2.375 91 D HA 0.292 4.931 4.640 -0.001 0.000 0.259 91 D C 0.525 176.922 176.300 0.162 0.000 1.235 91 D CA 0.711 54.829 54.000 0.196 0.000 0.924 91 D CB 0.899 41.900 40.800 0.336 0.000 1.143 91 D HN 0.848 nan 8.370 nan 0.000 0.529 92 G N 4.675 113.551 108.800 0.127 0.000 2.596 92 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.304 92 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.304 92 G C 0.653 175.682 174.900 0.214 0.000 1.189 92 G CA 0.775 45.950 45.100 0.126 0.000 0.986 92 G HN 0.559 nan 8.290 nan 0.000 0.548 93 D N 0.559 121.050 120.400 0.153 0.000 2.349 93 D HA 0.363 5.002 4.640 -0.001 0.000 0.214 93 D C 1.022 177.313 176.300 -0.015 0.000 1.063 93 D CA 0.669 54.734 54.000 0.110 0.000 0.847 93 D CB 0.156 40.941 40.800 -0.026 0.000 0.933 93 D HN 0.806 nan 8.370 nan 0.000 0.513 94 V N -1.069 118.880 119.914 0.059 0.000 2.850 94 V HA 0.535 4.654 4.120 -0.001 0.000 0.315 94 V C -0.152 175.952 176.094 0.016 0.000 1.064 94 V CA -1.118 61.143 62.300 -0.065 0.000 0.979 94 V CB 2.113 33.827 31.823 -0.182 0.000 1.039 94 V HN 0.009 nan 8.190 nan 0.000 0.452 95 L N 2.191 123.366 121.223 -0.080 0.000 2.362 95 L HA 0.649 4.988 4.340 -0.001 0.000 0.271 95 L C -1.249 175.616 176.870 -0.008 0.000 1.002 95 L CA -0.487 54.410 54.840 0.095 0.000 0.818 95 L CB 2.107 44.274 42.059 0.179 0.000 1.298 95 L HN 0.651 nan 8.230 nan 0.000 0.420 96 Y N 0.445 120.949 120.300 0.339 0.000 2.562 96 Y HA 0.324 4.873 4.550 -0.001 0.000 0.343 96 Y C 0.255 176.162 175.900 0.011 0.000 1.025 96 Y CA -0.894 57.334 58.100 0.213 0.000 1.082 96 Y CB 1.402 39.896 38.460 0.056 0.000 1.264 96 Y HN 0.421 nan 8.280 nan 0.000 0.478 97 N N 1.271 119.844 118.700 -0.210 0.000 2.558 97 N HA 0.264 5.003 4.740 -0.001 0.000 0.233 97 N C -1.434 174.005 175.510 -0.119 0.000 1.038 97 N CA 0.081 52.811 53.050 -0.534 0.000 0.934 97 N CB 0.399 38.396 38.487 -0.815 0.000 1.175 97 N HN 0.620 nan 8.380 nan 0.000 0.512 98 S N 0.848 116.553 115.700 0.009 0.000 2.704 98 S HA 0.886 5.355 4.470 -0.001 0.000 0.305 98 S C -0.629 174.075 174.600 0.173 0.000 1.107 98 S CA -0.808 57.432 58.200 0.066 0.000 0.993 98 S CB 1.699 64.950 63.200 0.085 0.000 1.110 98 S HN 0.638 nan 8.310 nan 0.000 0.534 99 A N 1.140 124.101 122.820 0.236 0.000 2.356 99 A HA 0.739 5.058 4.320 -0.001 0.000 0.310 99 A C -0.432 177.287 177.584 0.225 0.000 1.075 99 A CA -0.798 51.401 52.037 0.270 0.000 0.746 99 A CB 0.763 19.966 19.000 0.338 0.000 1.221 99 A HN 0.936 nan 8.150 nan 0.000 0.443 100 V N 0.502 120.538 119.914 0.204 0.000 2.532 100 V HA 0.818 4.937 4.120 -0.001 0.000 0.295 100 V C -0.320 175.796 176.094 0.036 0.000 1.041 100 V CA -0.716 61.688 62.300 0.172 0.000 0.926 100 V CB 1.317 33.305 31.823 0.276 0.000 0.992 100 V HN 0.591 nan 8.190 nan 0.000 0.457 101 V N 5.342 125.155 119.914 -0.169 0.000 2.334 101 V HA 0.634 4.753 4.120 -0.001 0.000 0.281 101 V C 0.078 176.037 176.094 -0.226 0.000 1.016 101 V CA -0.189 61.944 62.300 -0.279 0.000 0.832 101 V CB 1.257 32.674 31.823 -0.677 0.000 0.999 101 V HN 1.073 nan 8.190 nan 0.000 0.439 102 V N 2.395 122.275 119.914 -0.057 0.000 2.914 102 V HA 1.097 5.216 4.120 -0.001 0.000 0.314 102 V C 0.179 176.263 176.094 -0.017 0.000 1.084 102 V CA -0.213 62.074 62.300 -0.021 0.000 0.963 102 V CB 1.802 33.650 31.823 0.042 0.000 1.025 102 V HN 0.835 nan 8.190 nan 0.000 0.432 103 G N 1.768 110.522 108.800 -0.077 0.000 2.685 103 G HA2 0.698 4.657 3.960 -0.001 0.000 0.298 103 G HA3 0.698 4.657 3.960 -0.001 0.000 0.298 103 G C -2.339 172.370 174.900 -0.318 0.000 1.277 103 G CA -1.678 43.220 45.100 -0.337 0.000 0.986 103 G HN 0.546 nan 8.290 nan 0.000 0.487 104 P HA -0.040 nan 4.420 nan 0.000 0.221 104 P C 1.614 178.822 177.300 -0.152 0.000 1.145 104 P CA 0.867 63.812 63.100 -0.258 0.000 0.795 104 P CB 0.253 31.791 31.700 -0.269 0.000 0.775 105 R N -1.667 118.756 120.500 -0.128 0.000 2.280 105 R HA 0.349 4.688 4.340 -0.001 0.000 0.195 105 R C 1.098 177.387 176.300 -0.018 0.000 0.935 105 R CA 0.674 56.744 56.100 -0.050 0.000 1.033 105 R CB 0.170 30.462 30.300 -0.013 0.000 0.964 105 R HN 0.219 nan 8.270 nan 0.000 0.489 106 G N 0.523 109.310 108.800 -0.021 0.000 2.325 106 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.285 106 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.285 106 G C -1.429 173.521 174.900 0.083 0.000 1.303 106 G CA -0.941 44.181 45.100 0.037 0.000 0.970 106 G HN 0.092 nan 8.290 nan 0.000 0.490 107 F N 1.024 120.960 119.950 -0.023 0.000 2.578 107 F HA 0.555 5.081 4.527 -0.001 0.000 0.376 107 F C 1.418 177.212 175.800 -0.011 0.000 1.085 107 F CA 0.241 58.229 58.000 -0.021 0.000 1.260 107 F CB 0.325 39.318 39.000 -0.012 0.000 1.095 107 F HN 0.376 nan 8.300 nan 0.000 0.573 108 I N 3.616 123.768 120.570 -0.696 0.000 3.039 108 I HA 0.362 4.531 4.170 -0.001 0.000 0.270 108 I C 1.211 176.781 176.117 -0.911 0.000 1.150 108 I CA 0.592 61.544 61.300 -0.580 0.000 1.448 108 I CB -0.110 37.696 38.000 -0.324 0.000 1.197 108 I HN 0.787 nan 8.210 nan 0.000 0.450 109 G N 1.230 109.145 108.800 -1.475 0.000 2.317 109 G HA2 0.283 4.242 3.960 -0.001 0.000 0.293 109 G HA3 0.283 4.242 3.960 -0.001 0.000 0.293 109 G C -1.829 172.724 174.900 -0.579 0.000 1.287 109 G CA -0.664 43.838 45.100 -0.998 0.000 0.850 109 G HN 0.115 nan 8.290 nan 0.000 0.515 110 K N -1.504 118.900 120.400 0.008 0.000 2.512 110 K HA 0.751 5.070 4.320 -0.001 0.000 0.263 110 K C -2.048 174.763 176.600 0.352 0.000 0.966 110 K CA -1.075 55.322 56.287 0.184 0.000 0.851 110 K CB 2.815 35.475 32.500 0.266 0.000 1.395 110 K HN 0.888 nan 8.250 nan 0.000 0.440 111 Y N 0.961 121.371 120.300 0.183 0.000 2.425 111 Y HA 0.488 5.038 4.550 -0.001 0.000 0.344 111 Y C -1.375 174.561 175.900 0.059 0.000 0.969 111 Y CA -0.862 57.328 58.100 0.150 0.000 1.052 111 Y CB 2.146 40.740 38.460 0.222 0.000 1.215 111 Y HN 0.652 nan 8.280 nan 0.000 0.451 112 R N 4.603 124.562 120.500 -0.902 0.000 2.387 112 R HA 0.310 4.649 4.340 -0.001 0.000 0.314 112 R C -0.892 174.757 176.300 -1.084 0.000 0.958 112 R CA -1.119 54.529 56.100 -0.753 0.000 0.846 112 R CB 1.579 31.536 30.300 -0.571 0.000 1.147 112 R HN 0.618 nan 8.270 nan 0.000 0.447 113 K N 3.313 123.362 120.400 -0.586 0.000 2.466 113 K HA -0.054 4.265 4.320 -0.001 0.000 0.278 113 K C 0.590 177.081 176.600 -0.183 0.000 1.048 113 K CA 0.280 56.421 56.287 -0.244 0.000 1.088 113 K CB 0.457 33.001 32.500 0.073 0.000 0.884 113 K HN 0.613 nan 8.250 nan 0.000 0.478 114 I N 3.140 123.621 120.570 -0.149 0.000 2.480 114 I HA -0.132 4.037 4.170 -0.001 0.000 0.251 114 I C 0.183 176.105 176.117 -0.325 0.000 1.124 114 I CA 0.595 61.701 61.300 -0.324 0.000 1.444 114 I CB 0.001 37.666 38.000 -0.558 0.000 1.098 114 I HN 0.606 nan 8.210 nan 0.000 0.428 115 H N 1.215 120.328 119.070 0.072 0.000 2.673 115 H HA 0.438 4.994 4.556 -0.001 0.000 0.293 115 H C -0.562 174.997 175.328 0.386 0.000 1.065 115 H CA -0.443 55.662 56.048 0.095 0.000 1.236 115 H CB 0.531 30.203 29.762 -0.151 0.000 1.389 115 H HN 0.013 nan 8.280 nan 0.000 0.481 116 L N 2.886 124.341 121.223 0.387 0.000 2.397 116 L HA 0.175 4.514 4.340 -0.001 0.000 0.271 116 L C -0.176 176.957 176.870 0.439 0.000 1.148 116 L CA -0.252 54.817 54.840 0.381 0.000 0.825 116 L CB 0.554 42.742 42.059 0.214 0.000 1.117 116 L HN 0.498 nan 8.230 nan 0.000 0.456 117 F N 3.247 123.328 119.950 0.220 0.000 2.411 117 F HA 0.308 4.835 4.527 -0.001 0.000 0.352 117 F C 0.454 176.301 175.800 0.078 0.000 1.123 117 F CA -0.132 57.857 58.000 -0.018 0.000 1.044 117 F CB 0.510 39.467 39.000 -0.072 0.000 1.135 117 F HN 0.470 nan 8.300 nan 0.000 0.461 118 Y N 3.812 123.559 120.300 -0.922 0.000 2.850 118 Y HA -0.478 4.072 4.550 -0.001 0.000 0.469 118 Y C 1.694 177.322 175.900 -0.452 0.000 1.165 118 Y CA 1.930 59.567 58.100 -0.773 0.000 2.638 118 Y CB -0.673 37.185 38.460 -1.004 0.000 1.196 118 Y HN 0.684 nan 8.280 nan 0.000 0.625 119 R N 0.940 121.076 120.500 -0.607 0.000 2.285 119 R HA -0.077 4.262 4.340 -0.001 0.000 0.213 119 R C 1.821 177.839 176.300 -0.470 0.000 1.068 119 R CA 1.074 56.810 56.100 -0.607 0.000 1.004 119 R CB -0.303 29.891 30.300 -0.177 0.000 0.873 119 R HN 0.632 nan 8.270 nan 0.000 0.467 120 E N 0.790 120.957 120.200 -0.055 0.000 2.219 120 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 120 E C 1.394 178.003 176.600 0.015 0.000 0.998 120 E CA 1.114 57.664 56.400 0.250 0.000 0.818 120 E CB 0.071 30.029 29.700 0.431 0.000 0.741 120 E HN 0.298 nan 8.360 nan 0.000 0.477 121 K N -0.102 120.117 120.400 -0.302 0.000 2.283 121 K HA -0.096 4.223 4.320 -0.001 0.000 0.202 121 K C 1.385 177.727 176.600 -0.430 0.000 1.048 121 K CA 0.770 56.843 56.287 -0.356 0.000 0.948 121 K CB -0.011 32.200 32.500 -0.481 0.000 0.742 121 K HN 0.129 nan 8.250 nan 0.000 0.458 122 F N -0.782 118.855 119.950 -0.523 0.000 2.615 122 F HA 0.045 4.571 4.527 -0.001 0.000 0.297 122 F C 1.369 176.850 175.800 -0.531 0.000 1.124 122 F CA 0.509 58.138 58.000 -0.618 0.000 1.451 122 F CB -0.040 38.444 39.000 -0.860 0.000 1.103 122 F HN -0.082 nan 8.300 nan 0.000 0.569 123 F N -2.364 117.542 119.950 -0.072 0.000 2.557 123 F HA 0.289 4.815 4.527 -0.001 0.000 0.278 123 F C 0.393 175.920 175.800 -0.456 0.000 1.051 123 F CA -0.788 56.989 58.000 -0.372 0.000 1.357 123 F CB -0.580 38.014 39.000 -0.677 0.000 1.104 123 F HN -0.378 nan 8.300 nan 0.000 0.654 124 F N 0.643 120.679 119.950 0.144 0.000 2.507 124 F HA 0.516 5.042 4.527 -0.001 0.000 0.327 124 F C 0.251 176.021 175.800 -0.050 0.000 1.068 124 F CA -1.587 56.444 58.000 0.051 0.000 0.965 124 F CB 1.023 40.100 39.000 0.128 0.000 1.192 124 F HN -0.303 nan 8.300 nan 0.000 0.476 125 E N 2.977 123.196 120.200 0.032 0.000 2.301 125 E HA 0.369 4.718 4.350 -0.001 0.000 0.275 125 E C -2.685 173.980 176.600 0.108 0.000 1.030 125 E CA -2.300 54.066 56.400 -0.057 0.000 0.852 125 E CB 0.863 30.354 29.700 -0.348 0.000 1.060 125 E HN 0.117 nan 8.360 nan 0.000 0.401 126 P HA 0.089 nan 4.420 nan 0.000 0.264 126 P C -0.404 176.975 177.300 0.132 0.000 1.183 126 P CA 0.257 63.408 63.100 0.086 0.000 0.763 126 P CB 0.701 32.413 31.700 0.019 0.000 0.807 127 G N 2.359 111.166 108.800 0.011 0.000 2.484 127 G HA2 0.184 4.143 3.960 -0.001 0.000 0.235 127 G HA3 0.184 4.143 3.960 -0.001 0.000 0.235 127 G C 0.115 174.914 174.900 -0.169 0.000 1.282 127 G CA -0.287 44.728 45.100 -0.143 0.000 0.857 127 G HN 0.601 nan 8.290 nan 0.000 0.571 128 D N 0.484 120.754 120.400 -0.217 0.000 2.582 128 D HA 0.017 4.656 4.640 -0.001 0.000 0.246 128 D C 1.188 177.397 176.300 -0.152 0.000 1.334 128 D CA -0.215 53.701 54.000 -0.140 0.000 0.805 128 D CB -0.264 40.508 40.800 -0.047 0.000 1.087 128 D HN 0.356 nan 8.370 nan 0.000 0.499 129 L N -0.048 121.060 121.223 -0.193 0.000 2.693 129 L HA 0.466 4.806 4.340 -0.001 0.000 0.235 129 L C 1.189 178.019 176.870 -0.066 0.000 1.127 129 L CA 0.189 54.963 54.840 -0.110 0.000 0.914 129 L CB 0.121 42.127 42.059 -0.089 0.000 1.193 129 L HN 0.290 nan 8.230 nan 0.000 0.502 130 G N 0.608 109.333 108.800 -0.124 0.000 2.750 130 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.228 130 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.228 130 G C -0.584 174.260 174.900 -0.093 0.000 1.367 130 G CA -0.656 44.370 45.100 -0.123 0.000 0.871 130 G HN -0.013 nan 8.290 nan 0.000 0.560 131 F N 1.712 121.730 119.950 0.115 0.000 2.421 131 F HA 0.538 5.065 4.527 -0.001 0.000 0.358 131 F C 1.513 177.269 175.800 -0.073 0.000 1.115 131 F CA 0.014 58.029 58.000 0.025 0.000 1.160 131 F CB 1.039 40.017 39.000 -0.037 0.000 1.123 131 F HN 0.315 nan 8.300 nan 0.000 0.508 132 R N 2.360 122.869 120.500 0.016 0.000 2.664 132 R HA 0.748 5.087 4.340 -0.001 0.000 0.286 132 R C -1.311 174.676 176.300 -0.522 0.000 0.967 132 R CA -1.061 54.866 56.100 -0.288 0.000 0.933 132 R CB 2.490 32.552 30.300 -0.395 0.000 1.146 132 R HN 0.328 nan 8.270 nan 0.000 0.468 133 V N 3.644 123.203 119.914 -0.591 0.000 2.495 133 V HA 0.457 4.576 4.120 -0.001 0.000 0.298 133 V C -0.921 174.780 176.094 -0.655 0.000 1.031 133 V CA -0.681 61.324 62.300 -0.493 0.000 0.871 133 V CB 1.450 33.145 31.823 -0.213 0.000 0.988 133 V HN 0.508 nan 8.190 nan 0.000 0.432 134 F N 2.077 121.999 119.950 -0.046 0.000 2.444 134 F HA 0.442 4.968 4.527 -0.001 0.000 0.342 134 F C 0.264 176.003 175.800 -0.102 0.000 1.121 134 F CA -0.870 57.091 58.000 -0.065 0.000 0.997 134 F CB 1.261 40.221 39.000 -0.067 0.000 1.130 134 F HN 0.382 nan 8.300 nan 0.000 0.454 135 D N 4.050 124.480 120.400 0.050 0.000 2.339 135 D HA 0.222 4.861 4.640 -0.001 0.000 0.241 135 D C 0.379 176.645 176.300 -0.058 0.000 1.183 135 D CA 0.051 54.030 54.000 -0.034 0.000 0.859 135 D CB 0.893 41.678 40.800 -0.024 0.000 1.067 135 D HN 0.554 nan 8.370 nan 0.000 0.484 136 L N 3.245 124.343 121.223 -0.209 0.000 2.653 136 L HA 0.267 4.606 4.340 -0.001 0.000 0.232 136 L C 1.842 178.629 176.870 -0.140 0.000 1.169 136 L CA 0.025 54.680 54.840 -0.309 0.000 0.951 136 L CB -0.383 41.195 42.059 -0.801 0.000 1.181 136 L HN 0.706 nan 8.230 nan 0.000 0.460 137 G N 1.999 110.759 108.800 -0.067 0.000 5.426 137 G HA2 -0.465 3.494 3.960 -0.001 0.000 0.297 137 G HA3 -0.465 3.494 3.960 -0.001 0.000 0.297 137 G C 0.696 175.614 174.900 0.029 0.000 1.422 137 G CA 0.765 45.888 45.100 0.039 0.000 0.938 137 G HN 0.394 nan 8.290 nan 0.000 0.754 138 F N 2.027 121.930 119.950 -0.078 0.000 2.502 138 F HA 0.567 5.093 4.527 -0.001 0.000 0.298 138 F C 1.067 176.823 175.800 -0.073 0.000 1.111 138 F CA 1.201 59.161 58.000 -0.066 0.000 1.445 138 F CB -0.162 38.800 39.000 -0.064 0.000 1.081 138 F HN 0.745 nan 8.300 nan 0.000 0.558 139 M N -0.896 118.280 119.600 -0.707 0.000 2.643 139 M HA 0.449 4.928 4.480 -0.001 0.000 0.276 139 M C -1.744 174.307 176.300 -0.415 0.000 1.200 139 M CA -0.912 54.070 55.300 -0.529 0.000 0.863 139 M CB 2.184 34.409 32.600 -0.624 0.000 1.711 139 M HN -0.239 nan 8.290 nan 0.000 0.492 140 K N 1.976 122.239 120.400 -0.228 0.000 2.211 140 K HA 0.661 4.980 4.320 -0.001 0.000 0.275 140 K C -1.368 175.164 176.600 -0.114 0.000 1.024 140 K CA -0.691 55.509 56.287 -0.145 0.000 0.887 140 K CB 2.225 34.674 32.500 -0.085 0.000 1.084 140 K HN 0.557 nan 8.250 nan 0.000 0.463 141 V N 2.429 122.303 119.914 -0.067 0.000 2.409 141 V HA 0.342 4.461 4.120 -0.001 0.000 0.291 141 V C 0.472 176.609 176.094 0.072 0.000 1.020 141 V CA -0.908 61.393 62.300 0.001 0.000 0.848 141 V CB 1.578 33.406 31.823 0.007 0.000 0.990 141 V HN 0.917 nan 8.190 nan 0.000 0.430 142 G N 3.378 112.198 108.800 0.034 0.000 2.400 142 G HA2 0.590 4.549 3.960 -0.001 0.000 0.301 142 G HA3 0.590 4.549 3.960 -0.001 0.000 0.301 142 G C -0.898 174.041 174.900 0.064 0.000 1.154 142 G CA -0.385 44.721 45.100 0.010 0.000 0.852 142 G HN 0.570 nan 8.290 nan 0.000 0.511 143 V N 2.957 122.896 119.914 0.042 0.000 2.487 143 V HA 0.666 4.785 4.120 -0.001 0.000 0.298 143 V C 0.255 176.180 176.094 -0.282 0.000 1.028 143 V CA -0.577 61.732 62.300 0.014 0.000 0.860 143 V CB 1.131 33.071 31.823 0.196 0.000 0.991 143 V HN 0.974 nan 8.190 nan 0.000 0.427 144 M N 4.609 124.164 119.600 -0.075 0.000 2.658 144 M HA 0.836 5.315 4.480 -0.001 0.000 0.295 144 M C -1.765 174.773 176.300 0.396 0.000 1.248 144 M CA -0.599 54.706 55.300 0.008 0.000 0.843 144 M CB 2.677 35.345 32.600 0.113 0.000 1.749 144 M HN 0.396 nan 8.290 nan 0.000 0.464 148 D N 2.453 123.105 120.400 0.419 0.000 2.203 148 D HA -0.243 4.396 4.640 -0.001 0.000 0.199 148 D C 2.066 178.437 176.300 0.118 0.000 0.997 148 D CA 2.024 56.234 54.000 0.350 0.000 0.863 148 D CB -0.662 40.464 40.800 0.544 0.000 0.928 148 D HN 0.702 nan 8.370 nan 0.000 0.458 149 W N 0.339 121.711 121.300 0.120 0.000 2.374 149 W HA -0.170 4.489 4.660 -0.002 0.000 0.288 149 W C 1.739 178.226 176.519 -0.054 0.000 1.218 149 W CA 0.016 57.344 57.345 -0.029 0.000 1.245 149 W CB -1.369 28.118 29.460 0.045 0.000 1.126 149 W HN -0.088 nan 8.180 nan 0.000 0.545 150 F N 1.230 120.333 119.950 -1.410 0.000 2.293 150 F HA 0.068 4.594 4.527 -0.001 0.000 0.300 150 F C 0.439 175.512 175.800 -1.212 0.000 1.086 150 F CA 0.743 57.653 58.000 -1.817 0.000 1.375 150 F CB -0.432 37.346 39.000 -2.036 0.000 1.045 150 F HN -0.348 nan 8.300 nan 0.000 0.516 151 F N 2.203 121.783 119.950 -0.618 0.000 2.371 151 F HA 0.301 4.828 4.527 -0.001 0.000 0.363 151 F C -1.308 174.299 175.800 -0.322 0.000 1.122 151 F CA -2.589 55.133 58.000 -0.463 0.000 1.129 151 F CB 0.262 38.917 39.000 -0.575 0.000 1.173 151 F HN -0.195 nan 8.300 nan 0.000 0.489 152 P HA -0.194 nan 4.420 nan 0.000 0.221 152 P C 0.722 177.983 177.300 -0.066 0.000 1.145 152 P CA 1.399 64.436 63.100 -0.105 0.000 0.795 152 P CB 0.288 31.926 31.700 -0.103 0.000 0.775 153 E N -0.197 119.994 120.200 -0.015 0.000 2.268 153 E HA -0.085 4.265 4.350 -0.001 0.000 0.195 153 E C 2.199 178.683 176.600 -0.193 0.000 0.995 153 E CA 0.943 57.336 56.400 -0.013 0.000 0.836 153 E CB -0.640 29.115 29.700 0.092 0.000 0.763 153 E HN 0.250 nan 8.360 nan 0.000 0.491 154 S N 0.865 116.403 115.700 -0.270 0.000 2.354 154 S HA -0.237 4.232 4.470 -0.001 0.000 0.219 154 S C 2.174 176.376 174.600 -0.664 0.000 1.035 154 S CA 1.287 59.028 58.200 -0.766 0.000 1.037 154 S CB -0.554 62.469 63.200 -0.295 0.000 0.956 154 S HN 0.453 nan 8.310 nan 0.000 0.428 155 A N 1.565 124.192 122.820 -0.321 0.000 1.930 155 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 155 A C 2.073 179.559 177.584 -0.164 0.000 1.175 155 A CA 1.842 53.751 52.037 -0.213 0.000 0.627 155 A CB -0.530 18.400 19.000 -0.118 0.000 0.815 155 A HN 0.370 nan 8.150 nan 0.000 0.443 156 R N -0.164 120.250 120.500 -0.143 0.000 2.073 156 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 156 R C 2.044 178.265 176.300 -0.132 0.000 1.134 156 R CA 2.537 58.588 56.100 -0.082 0.000 0.952 156 R CB -1.275 28.991 30.300 -0.056 0.000 0.850 156 R HN 0.409 nan 8.270 nan 0.000 0.433 157 T N 1.208 115.643 114.554 -0.198 0.000 2.746 157 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 157 T C 1.729 176.337 174.700 -0.153 0.000 1.039 157 T CA 1.593 63.589 62.100 -0.173 0.000 1.142 157 T CB -0.204 68.564 68.868 -0.166 0.000 0.866 157 T HN 0.147 nan 8.240 nan 0.000 0.444 158 L N 0.673 121.773 121.223 -0.205 0.000 2.046 158 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 158 L C 3.049 179.884 176.870 -0.057 0.000 1.077 158 L CA 1.193 55.959 54.840 -0.123 0.000 0.747 158 L CB -0.662 41.310 42.059 -0.145 0.000 0.896 158 L HN 0.251 nan 8.230 nan 0.000 0.432 159 A N 0.026 122.835 122.820 -0.019 0.000 1.933 159 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 159 A C 2.235 179.897 177.584 0.130 0.000 1.175 159 A CA 1.301 53.413 52.037 0.124 0.000 0.628 159 A CB -0.627 18.523 19.000 0.250 0.000 0.814 159 A HN 0.360 nan 8.150 nan 0.000 0.444 160 L N -0.993 120.149 121.223 -0.135 0.000 2.141 160 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 160 L C 2.224 179.008 176.870 -0.144 0.000 1.094 160 L CA 1.332 55.952 54.840 -0.366 0.000 0.763 160 L CB -0.261 41.549 42.059 -0.415 0.000 0.908 160 L HN 0.303 nan 8.230 nan 0.000 0.437 161 K N -0.351 119.999 120.400 -0.083 0.000 2.487 161 K HA 0.100 4.419 4.320 -0.001 0.000 0.192 161 K C 1.051 177.629 176.600 -0.036 0.000 1.027 161 K CA 0.586 56.836 56.287 -0.062 0.000 1.054 161 K CB 0.347 32.806 32.500 -0.068 0.000 0.824 161 K HN 0.412 nan 8.250 nan 0.000 0.510 162 G N 0.598 109.402 108.800 0.007 0.000 2.168 162 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.197 162 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.197 162 G C 0.105 175.010 174.900 0.009 0.000 0.997 162 G CA -0.195 44.919 45.100 0.024 0.000 0.658 162 G HN 0.369 nan 8.290 nan 0.000 0.513 163 A N 0.468 123.289 122.820 0.003 0.000 2.548 163 A HA 0.476 4.796 4.320 -0.001 0.000 0.247 163 A C 1.256 178.849 177.584 0.015 0.000 1.067 163 A CA 1.052 53.085 52.037 -0.006 0.000 0.757 163 A CB 0.253 19.247 19.000 -0.009 0.000 0.996 163 A HN 0.252 nan 8.150 nan 0.000 0.504 164 D N 1.061 121.462 120.400 0.001 0.000 2.183 164 D HA 0.050 4.689 4.640 -0.001 0.000 0.205 164 D C 0.214 176.569 176.300 0.092 0.000 0.962 164 D CA 1.390 55.411 54.000 0.035 0.000 0.849 164 D CB 0.178 40.973 40.800 -0.008 0.000 0.978 164 D HN 0.295 nan 8.370 nan 0.000 0.488 165 V N 1.452 121.397 119.914 0.053 0.000 2.656 165 V HA 0.345 4.464 4.120 -0.001 0.000 0.307 165 V C -0.134 175.998 176.094 0.063 0.000 1.051 165 V CA -0.737 61.617 62.300 0.091 0.000 0.893 165 V CB 2.732 34.586 31.823 0.052 0.000 0.999 165 V HN -0.099 nan 8.190 nan 0.000 0.426 166 I N 3.755 124.372 120.570 0.077 0.000 2.307 166 I HA 0.555 4.725 4.170 -0.001 0.000 0.289 166 I C 0.696 176.880 176.117 0.111 0.000 1.021 166 I CA -0.259 61.078 61.300 0.062 0.000 1.224 166 I CB 1.454 39.465 38.000 0.019 0.000 1.376 166 I HN 0.742 nan 8.210 nan 0.000 0.470 167 A N 6.378 129.271 122.820 0.121 0.000 2.409 167 A HA 0.221 4.541 4.320 -0.001 0.000 0.262 167 A C -0.176 177.549 177.584 0.235 0.000 1.113 167 A CA -0.024 52.110 52.037 0.162 0.000 0.790 167 A CB -0.072 19.012 19.000 0.140 0.000 1.046 167 A HN 0.874 nan 8.150 nan 0.000 0.496 168 H N 3.904 123.044 119.070 0.118 0.000 2.488 168 H HA 0.321 4.877 4.556 -0.001 0.000 0.237 168 H C -2.941 172.471 175.328 0.140 0.000 1.395 168 H CA -2.019 54.111 56.048 0.137 0.000 1.491 168 H CB 0.809 30.647 29.762 0.126 0.000 1.567 168 H HN 0.411 nan 8.280 nan 0.000 0.508 169 P HA 0.134 nan 4.420 nan 0.000 0.267 169 P C -0.944 176.344 177.300 -0.021 0.000 1.205 169 P CA 0.211 63.353 63.100 0.071 0.000 0.765 169 P CB 1.164 32.966 31.700 0.170 0.000 0.828 170 A N 3.613 126.366 122.820 -0.112 0.000 2.556 170 A HA 0.583 4.902 4.320 -0.001 0.000 0.294 170 A C -0.764 176.771 177.584 -0.082 0.000 1.091 170 A CA -0.662 51.304 52.037 -0.117 0.000 0.704 170 A CB 1.219 20.027 19.000 -0.320 0.000 1.300 170 A HN 0.550 nan 8.150 nan 0.000 0.406 171 N N 1.107 119.775 118.700 -0.053 0.000 2.791 171 N HA 0.330 5.069 4.740 -0.001 0.000 0.265 171 N C -1.278 174.246 175.510 0.024 0.000 1.580 171 N CA -0.209 52.732 53.050 -0.182 0.000 0.809 171 N CB 0.706 38.968 38.487 -0.377 0.000 1.178 171 N HN 0.536 nan 8.380 nan 0.000 0.499 172 L N 1.281 122.527 121.223 0.038 0.000 2.380 172 L HA 0.207 4.546 4.340 -0.001 0.000 0.273 172 L C 1.558 178.463 176.870 0.059 0.000 1.138 172 L CA -0.229 54.630 54.840 0.032 0.000 0.832 172 L CB 1.115 43.150 42.059 -0.040 0.000 1.124 172 L HN 0.251 nan 8.230 nan 0.000 0.454 173 V N -0.643 119.254 119.914 -0.028 0.000 3.473 173 V HA 0.254 4.373 4.120 -0.001 0.000 0.253 173 V C 0.769 176.824 176.094 -0.065 0.000 1.340 173 V CA -0.217 62.033 62.300 -0.084 0.000 1.103 173 V CB 0.115 31.856 31.823 -0.136 0.000 0.881 173 V HN 0.626 nan 8.190 nan 0.000 0.451 174 M N 2.292 121.886 119.600 -0.010 0.000 2.288 174 M HA 0.398 4.878 4.480 -0.001 0.000 0.334 174 M C -1.481 174.740 176.300 -0.131 0.000 1.150 174 M CA -1.464 53.842 55.300 0.010 0.000 1.118 174 M CB 1.194 33.992 32.600 0.330 0.000 1.501 174 M HN -0.033 nan 8.290 nan 0.000 0.462 175 P HA -0.060 nan 4.420 nan 0.000 0.245 175 P C 0.296 177.390 177.300 -0.344 0.000 1.212 175 P CA 1.243 64.119 63.100 -0.374 0.000 0.774 175 P CB 0.007 31.447 31.700 -0.433 0.000 0.999 176 Y N 0.618 120.904 120.300 -0.023 0.000 2.314 176 Y HA 0.178 4.727 4.550 -0.001 0.000 0.294 176 Y C 2.847 178.494 175.900 -0.423 0.000 1.119 176 Y CA 0.788 58.849 58.100 -0.066 0.000 1.179 176 Y CB -1.511 37.097 38.460 0.247 0.000 1.025 176 Y HN -0.072 nan 8.280 nan 0.000 0.541 177 A N 0.762 123.191 122.820 -0.651 0.000 1.940 177 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 177 A C -0.218 177.024 177.584 -0.569 0.000 1.176 177 A CA 1.546 52.820 52.037 -1.271 0.000 0.631 177 A CB -1.725 16.395 19.000 -1.467 0.000 0.814 177 A HN 0.278 nan 8.150 nan 0.000 0.446 178 P HA -0.126 nan 4.420 nan 0.000 0.217 178 P C 1.316 178.529 177.300 -0.145 0.000 1.150 178 P CA 1.219 64.197 63.100 -0.204 0.000 0.832 178 P CB -0.094 31.511 31.700 -0.158 0.000 0.787 179 R N -0.687 119.739 120.500 -0.124 0.000 2.148 179 R HA 0.045 4.384 4.340 -0.001 0.000 0.227 179 R C 2.147 178.413 176.300 -0.056 0.000 1.103 179 R CA 1.330 57.392 56.100 -0.063 0.000 0.983 179 R CB -0.727 29.562 30.300 -0.017 0.000 0.874 179 R HN 0.161 nan 8.270 nan 0.000 0.451 180 A N 0.336 123.094 122.820 -0.103 0.000 1.984 180 A HA 0.011 4.330 4.320 -0.001 0.000 0.214 180 A C 1.921 179.486 177.584 -0.031 0.000 1.173 180 A CA 0.485 52.500 52.037 -0.035 0.000 0.673 180 A CB -0.027 18.998 19.000 0.042 0.000 0.830 180 A HN 0.035 nan 8.150 nan 0.000 0.453 181 M N -0.113 119.436 119.600 -0.084 0.000 2.108 181 M HA -0.092 4.387 4.480 -0.001 0.000 0.261 181 M C -0.668 175.620 176.300 -0.020 0.000 1.066 181 M CA 1.508 56.788 55.300 -0.034 0.000 1.107 181 M CB -2.376 30.208 32.600 -0.028 0.000 1.356 181 M HN 0.140 nan 8.290 nan 0.000 0.406 182 P HA -0.058 nan 4.420 nan 0.000 0.223 182 P C 1.619 178.897 177.300 -0.036 0.000 1.151 182 P CA 0.881 63.963 63.100 -0.029 0.000 0.787 182 P CB -0.096 31.588 31.700 -0.027 0.000 0.788 183 I N -0.771 119.782 120.570 -0.028 0.000 2.353 183 I HA -0.104 4.065 4.170 -0.001 0.000 0.248 183 I C 2.253 178.351 176.117 -0.032 0.000 1.119 183 I CA 1.225 62.508 61.300 -0.029 0.000 1.417 183 I CB -1.215 36.772 38.000 -0.021 0.000 1.078 183 I HN -0.026 nan 8.210 nan 0.000 0.421 184 R N 1.035 121.523 120.500 -0.020 0.000 2.091 184 R HA -0.094 4.245 4.340 -0.001 0.000 0.238 184 R C 2.231 178.507 176.300 -0.041 0.000 1.136 184 R CA 1.548 57.634 56.100 -0.024 0.000 0.959 184 R CB -0.819 29.476 30.300 -0.009 0.000 0.856 184 R HN 0.374 nan 8.270 nan 0.000 0.437 185 A N 1.217 124.008 122.820 -0.049 0.000 1.873 185 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 185 A C 2.243 179.762 177.584 -0.108 0.000 1.186 185 A CA 1.028 53.016 52.037 -0.082 0.000 0.616 185 A CB -0.588 18.359 19.000 -0.090 0.000 0.823 185 A HN 0.224 nan 8.150 nan 0.000 0.442 186 L N 0.957 122.125 121.223 -0.093 0.000 1.989 186 L HA -0.220 4.119 4.340 -0.001 0.000 0.211 186 L C 2.553 179.373 176.870 -0.084 0.000 1.071 186 L CA 2.880 57.664 54.840 -0.093 0.000 0.749 186 L CB -0.671 41.346 42.059 -0.071 0.000 0.890 186 L HN 0.681 nan 8.230 nan 0.000 0.431 187 E N -1.708 118.456 120.200 -0.061 0.000 2.268 187 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 187 E C 1.062 177.644 176.600 -0.029 0.000 0.995 187 E CA 1.343 57.716 56.400 -0.044 0.000 0.836 187 E CB -0.435 29.244 29.700 -0.034 0.000 0.763 187 E HN 0.624 nan 8.360 nan 0.000 0.491 188 N N 0.968 119.646 118.700 -0.036 0.000 2.254 188 N HA 0.010 4.750 4.740 -0.001 0.000 0.190 188 N C -0.261 175.171 175.510 -0.130 0.000 1.107 188 N CA 0.115 53.156 53.050 -0.015 0.000 0.869 188 N CB 0.481 38.991 38.487 0.039 0.000 0.983 188 N HN 0.122 nan 8.380 nan 0.000 0.487 189 K N 1.180 121.489 120.400 -0.152 0.000 3.419 189 K HA -0.161 4.158 4.320 -0.001 0.000 0.272 189 K C -0.704 175.791 176.600 -0.175 0.000 0.973 189 K CA 0.132 56.303 56.287 -0.193 0.000 0.749 189 K CB -1.297 31.066 32.500 -0.229 0.000 1.403 189 K HN 0.149 nan 8.250 nan 0.000 0.456 190 V N -2.152 117.668 119.914 -0.157 0.000 3.126 190 V HA 0.635 4.754 4.120 -0.001 0.000 0.314 190 V C -0.171 175.799 176.094 -0.206 0.000 1.138 190 V CA -1.164 61.073 62.300 -0.106 0.000 1.034 190 V CB 1.317 33.131 31.823 -0.015 0.000 1.075 190 V HN 0.150 nan 8.190 nan 0.000 0.442 191 Y N 0.831 121.126 120.300 -0.009 0.000 2.301 191 Y HA 0.665 5.215 4.550 -0.001 0.000 0.325 191 Y C 1.024 176.934 175.900 0.018 0.000 1.203 191 Y CA 0.345 58.449 58.100 0.007 0.000 1.255 191 Y CB 1.766 40.232 38.460 0.011 0.000 1.232 191 Y HN 0.946 nan 8.280 nan 0.000 0.501 192 T N -0.956 113.708 114.554 0.184 0.000 2.886 192 T HA 0.681 5.030 4.350 -0.001 0.000 0.292 192 T C -1.386 173.421 174.700 0.178 0.000 1.012 192 T CA -0.875 61.310 62.100 0.142 0.000 0.982 192 T CB 1.139 70.058 68.868 0.085 0.000 1.018 192 T HN 0.300 nan 8.240 nan 0.000 0.451 193 V N 3.256 123.281 119.914 0.186 0.000 2.305 193 V HA 0.387 4.506 4.120 -0.001 0.000 0.275 193 V C 0.129 176.343 176.094 0.199 0.000 1.020 193 V CA -0.663 61.759 62.300 0.204 0.000 0.811 193 V CB 1.138 33.074 31.823 0.188 0.000 1.031 193 V HN 1.115 nan 8.190 nan 0.000 0.439 194 T N 4.609 119.248 114.554 0.142 0.000 2.727 194 T HA 0.504 4.853 4.350 -0.001 0.000 0.298 194 T C 0.443 175.075 174.700 -0.114 0.000 0.942 194 T CA -0.069 62.047 62.100 0.026 0.000 0.997 194 T CB 1.038 69.917 68.868 0.019 0.000 0.917 194 T HN 0.757 nan 8.240 nan 0.000 0.487 195 A N 3.744 126.518 122.820 -0.078 0.000 2.478 195 A HA 0.469 4.788 4.320 -0.001 0.000 0.327 195 A C 0.124 177.624 177.584 -0.140 0.000 1.431 195 A CA -0.676 51.315 52.037 -0.077 0.000 1.014 195 A CB 0.023 19.055 19.000 0.054 0.000 1.143 195 A HN 0.689 nan 8.150 nan 0.000 0.532 196 D N 1.349 121.626 120.400 -0.205 0.000 2.340 196 D HA 0.454 5.094 4.640 -0.001 0.000 0.251 196 D C 0.745 176.969 176.300 -0.126 0.000 1.080 196 D CA -0.396 53.502 54.000 -0.170 0.000 0.971 196 D CB 0.899 41.592 40.800 -0.179 0.000 1.137 196 D HN 0.677 nan 8.370 nan 0.000 0.475 197 R N -0.087 120.324 120.500 -0.148 0.000 2.608 197 R HA 0.705 5.044 4.340 -0.001 0.000 0.255 197 R C -0.321 175.930 176.300 -0.081 0.000 1.086 197 R CA -0.878 55.133 56.100 -0.149 0.000 1.125 197 R CB 0.728 30.848 30.300 -0.300 0.000 1.193 197 R HN 0.200 nan 8.270 nan 0.000 0.553 198 V N -3.219 116.675 119.914 -0.033 0.000 3.158 198 V HA 0.950 5.069 4.120 -0.001 0.000 0.315 198 V C 0.356 176.521 176.094 0.117 0.000 1.148 198 V CA -0.111 62.221 62.300 0.053 0.000 1.042 198 V CB 0.848 32.693 31.823 0.036 0.000 1.101 198 V HN 1.289 nan 8.190 nan 0.000 0.448 199 G N 0.578 109.473 108.800 0.159 0.000 2.422 199 G HA2 0.187 4.146 3.960 -0.001 0.000 0.607 199 G HA3 0.187 4.146 3.960 -0.001 0.000 0.607 199 G C -0.980 174.051 174.900 0.218 0.000 1.270 199 G CA 0.038 45.237 45.100 0.166 0.000 0.992 199 G HN 1.483 nan 8.290 nan 0.000 0.499 200 E N -0.456 119.839 120.200 0.159 0.000 2.275 200 E HA 0.596 4.945 4.350 -0.001 0.000 0.270 200 E C -1.024 175.648 176.600 0.121 0.000 0.882 200 E CA -0.575 55.876 56.400 0.085 0.000 0.758 200 E CB 1.711 31.426 29.700 0.024 0.000 1.195 200 E HN 0.615 nan 8.360 nan 0.000 0.419 201 E N 4.302 124.572 120.200 0.117 0.000 2.316 201 E HA 0.275 4.624 4.350 -0.001 0.000 0.254 201 E C -0.835 175.821 176.600 0.093 0.000 0.902 201 E CA -0.473 56.024 56.400 0.161 0.000 0.801 201 E CB 0.558 30.465 29.700 0.346 0.000 1.270 201 E HN 0.622 nan 8.360 nan 0.000 0.414 202 R N 2.865 123.407 120.500 0.071 0.000 3.405 202 R HA -0.280 4.059 4.340 -0.001 0.000 0.258 202 R C 0.744 177.068 176.300 0.040 0.000 1.030 202 R CA 0.791 56.926 56.100 0.058 0.000 0.691 202 R CB -1.851 28.494 30.300 0.075 0.000 1.093 202 R HN 1.010 nan 8.270 nan 0.000 0.448 203 G N -1.143 107.665 108.800 0.012 0.000 2.213 203 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.236 203 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.236 203 G C -0.152 174.712 174.900 -0.060 0.000 0.991 203 G CA 0.025 45.118 45.100 -0.011 0.000 0.629 203 G HN 0.258 nan 8.290 nan 0.000 0.517 204 L N 1.614 122.772 121.223 -0.107 0.000 2.264 204 L HA 0.725 5.064 4.340 -0.001 0.000 0.289 204 L C 0.235 176.821 176.870 -0.473 0.000 1.044 204 L CA -0.835 53.835 54.840 -0.283 0.000 0.807 204 L CB 1.138 43.013 42.059 -0.307 0.000 1.192 204 L HN 0.144 nan 8.230 nan 0.000 0.425 205 K N 4.604 124.750 120.400 -0.423 0.000 2.185 205 K HA 0.420 4.740 4.320 -0.001 0.000 0.269 205 K C -1.229 175.087 176.600 -0.473 0.000 0.987 205 K CA -0.544 55.537 56.287 -0.344 0.000 0.865 205 K CB 0.718 33.126 32.500 -0.153 0.000 1.090 205 K HN 0.419 nan 8.250 nan 0.000 0.450 206 F N 3.409 123.317 119.950 -0.070 0.000 2.403 206 F HA 0.254 4.780 4.527 -0.001 0.000 0.326 206 F C 1.537 177.286 175.800 -0.085 0.000 1.081 206 F CA -0.795 57.147 58.000 -0.097 0.000 1.041 206 F CB 0.787 39.722 39.000 -0.108 0.000 1.234 206 F HN 0.479 nan 8.300 nan 0.000 0.503 207 I N -0.887 119.733 120.570 0.083 0.000 3.603 207 I HA 0.435 4.604 4.170 -0.001 0.000 0.297 207 I C 1.237 177.342 176.117 -0.020 0.000 1.269 207 I CA 0.520 61.816 61.300 -0.006 0.000 1.361 207 I CB -0.626 37.340 38.000 -0.056 0.000 1.063 207 I HN 0.758 nan 8.210 nan 0.000 0.448 208 G N 2.411 111.204 108.800 -0.011 0.000 2.591 208 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.298 208 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.298 208 G C 0.429 175.262 174.900 -0.111 0.000 1.195 208 G CA 0.574 45.640 45.100 -0.057 0.000 0.989 208 G HN 0.546 nan 8.290 nan 0.000 0.551 209 K N -0.478 119.852 120.400 -0.116 0.000 3.077 209 K HA -0.142 4.177 4.320 -0.001 0.000 0.264 209 K C 0.574 177.035 176.600 -0.232 0.000 1.008 209 K CA 0.544 56.745 56.287 -0.143 0.000 0.740 209 K CB -1.631 30.799 32.500 -0.116 0.000 1.273 209 K HN 0.799 nan 8.250 nan 0.000 0.477 210 S N 0.522 116.003 115.700 -0.364 0.000 2.558 210 S HA 0.256 4.725 4.470 -0.001 0.000 0.291 210 S C 0.335 174.551 174.600 -0.640 0.000 1.306 210 S CA -0.022 57.784 58.200 -0.657 0.000 1.056 210 S CB 0.327 62.817 63.200 -1.183 0.000 0.836 210 S HN 0.408 nan 8.310 nan 0.000 0.504 211 L N 0.353 121.336 121.223 -0.400 0.000 2.518 211 L HA 0.732 5.071 4.340 -0.001 0.000 0.257 211 L C -1.470 175.473 176.870 0.122 0.000 0.980 211 L CA -1.092 53.711 54.840 -0.062 0.000 0.837 211 L CB 1.483 43.516 42.059 -0.042 0.000 1.410 211 L HN 0.454 nan 8.230 nan 0.000 0.410 212 I N 2.187 122.895 120.570 0.229 0.000 2.378 212 I HA 0.760 4.929 4.170 -0.001 0.000 0.291 212 I C 0.179 176.390 176.117 0.157 0.000 0.992 212 I CA -0.510 60.917 61.300 0.212 0.000 1.154 212 I CB 1.864 39.994 38.000 0.217 0.000 1.315 212 I HN 0.835 nan 8.210 nan 0.000 0.448 213 A N 4.612 127.516 122.820 0.141 0.000 2.337 213 A HA 0.755 5.074 4.320 -0.001 0.000 0.329 213 A C -0.014 177.614 177.584 0.074 0.000 1.146 213 A CA -0.509 51.577 52.037 0.083 0.000 0.800 213 A CB 1.319 20.337 19.000 0.028 0.000 1.220 213 A HN 0.735 nan 8.150 nan 0.000 0.472 214 S N 1.814 117.504 115.700 -0.017 0.000 2.672 214 S HA 0.571 5.040 4.470 -0.001 0.000 0.276 214 S C -1.950 172.426 174.600 -0.374 0.000 1.207 214 S CA -1.184 56.848 58.200 -0.281 0.000 1.002 214 S CB 0.990 64.135 63.200 -0.092 0.000 0.998 214 S HN 0.436 nan 8.310 nan 0.000 0.542 215 P HA 0.007 nan 4.420 nan 0.000 0.231 215 P C 0.156 177.333 177.300 -0.205 0.000 1.158 215 P CA 0.986 63.876 63.100 -0.350 0.000 0.763 215 P CB -0.155 31.321 31.700 -0.374 0.000 0.805 216 K N -0.520 119.778 120.400 -0.168 0.000 2.493 216 K HA 0.428 4.747 4.320 -0.001 0.000 0.207 216 K C 0.790 177.345 176.600 -0.074 0.000 1.033 216 K CA 0.195 56.422 56.287 -0.100 0.000 1.161 216 K CB 0.002 32.458 32.500 -0.072 0.000 0.873 216 K HN -0.117 nan 8.250 nan 0.000 0.491 217 A N 1.179 123.949 122.820 -0.084 0.000 2.829 217 A HA -0.262 4.057 4.320 -0.001 0.000 0.267 217 A C -0.219 177.345 177.584 -0.033 0.000 1.370 217 A CA 1.207 53.211 52.037 -0.056 0.000 0.900 217 A CB -1.851 17.121 19.000 -0.046 0.000 1.044 217 A HN 0.544 nan 8.150 nan 0.000 0.691 218 E N -0.589 119.594 120.200 -0.028 0.000 2.354 218 E HA 0.424 4.773 4.350 -0.001 0.000 0.269 218 E C -0.112 176.499 176.600 0.018 0.000 1.036 218 E CA -0.337 56.063 56.400 -0.001 0.000 0.876 218 E CB 1.282 30.988 29.700 0.010 0.000 1.009 218 E HN 0.284 nan 8.360 nan 0.000 0.416 219 V N 4.925 124.854 119.914 0.025 0.000 2.353 219 V HA 0.021 4.140 4.120 -0.001 0.000 0.264 219 V C 1.022 177.152 176.094 0.060 0.000 1.049 219 V CA 0.012 62.337 62.300 0.041 0.000 0.896 219 V CB 0.273 32.112 31.823 0.026 0.000 1.025 219 V HN 0.686 nan 8.190 nan 0.000 0.475 220 L N 2.772 124.048 121.223 0.089 0.000 2.341 220 L HA 0.175 4.514 4.340 -0.001 0.000 0.214 220 L C 1.002 177.923 176.870 0.084 0.000 1.115 220 L CA 0.907 55.801 54.840 0.090 0.000 0.820 220 L CB 0.157 42.287 42.059 0.119 0.000 0.944 220 L HN 0.670 nan 8.230 nan 0.000 0.452 221 S N -0.420 115.351 115.700 0.119 0.000 2.548 221 S HA 0.603 5.072 4.470 -0.001 0.000 0.278 221 S C -1.203 173.524 174.600 0.212 0.000 1.150 221 S CA -0.619 57.675 58.200 0.156 0.000 0.907 221 S CB 1.692 64.983 63.200 0.152 0.000 1.108 221 S HN 0.112 nan 8.310 nan 0.000 0.459 222 M N 4.285 123.995 119.600 0.183 0.000 2.421 222 M HA 0.818 5.297 4.480 -0.001 0.000 0.287 222 M C -1.192 175.181 176.300 0.121 0.000 1.183 222 M CA -0.330 55.035 55.300 0.108 0.000 0.916 222 M CB 1.866 34.488 32.600 0.037 0.000 1.701 222 M HN 0.803 nan 8.290 nan 0.000 0.470 223 A N 2.000 124.836 122.820 0.026 0.000 2.299 223 A HA 0.843 5.163 4.320 -0.001 0.000 0.332 223 A C -0.114 177.468 177.584 -0.003 0.000 1.131 223 A CA -0.269 51.794 52.037 0.042 0.000 0.844 223 A CB 0.932 19.907 19.000 -0.041 0.000 1.251 223 A HN 0.993 nan 8.150 nan 0.000 0.486 224 S N -0.659 115.051 115.700 0.015 0.000 2.606 224 S HA 0.075 4.544 4.470 -0.001 0.000 0.257 224 S C 0.791 175.380 174.600 -0.018 0.000 1.327 224 S CA 0.661 58.862 58.200 0.002 0.000 0.984 224 S CB 0.514 63.722 63.200 0.014 0.000 0.941 224 S HN 0.838 nan 8.310 nan 0.000 0.576 225 E N -0.403 119.788 120.200 -0.016 0.000 2.371 225 E HA -0.054 4.296 4.350 -0.001 0.000 0.194 225 E C 1.095 177.693 176.600 -0.003 0.000 1.012 225 E CA 1.245 57.633 56.400 -0.020 0.000 0.860 225 E CB -0.070 29.616 29.700 -0.023 0.000 0.811 225 E HN 0.922 nan 8.360 nan 0.000 0.502 226 T N -3.260 111.297 114.554 0.005 0.000 2.993 226 T HA 0.206 4.555 4.350 -0.001 0.000 0.260 226 T C 0.309 175.023 174.700 0.023 0.000 0.939 226 T CA -0.524 61.586 62.100 0.017 0.000 0.886 226 T CB 0.247 69.123 68.868 0.013 0.000 1.209 226 T HN -0.053 nan 8.240 nan 0.000 0.518 227 E N 1.749 121.963 120.200 0.023 0.000 2.204 227 E HA 0.398 4.748 4.350 -0.001 0.000 0.276 227 E C -0.724 175.899 176.600 0.039 0.000 0.974 227 E CA -0.680 55.739 56.400 0.031 0.000 0.815 227 E CB 1.456 31.175 29.700 0.031 0.000 1.119 227 E HN 0.414 nan 8.360 nan 0.000 0.393 228 E N 2.529 122.754 120.200 0.043 0.000 2.373 228 E HA 0.065 4.414 4.350 -0.001 0.000 0.267 228 E C -0.198 176.439 176.600 0.063 0.000 1.032 228 E CA 0.272 56.704 56.400 0.053 0.000 0.889 228 E CB 0.593 30.323 29.700 0.051 0.000 0.984 228 E HN 0.492 nan 8.360 nan 0.000 0.425 229 E N -0.626 119.627 120.200 0.087 0.000 2.411 229 E HA 0.398 4.748 4.350 -0.001 0.000 0.279 229 E C -1.423 175.256 176.600 0.131 0.000 1.132 229 E CA -0.938 55.521 56.400 0.097 0.000 0.876 229 E CB 0.912 30.678 29.700 0.109 0.000 1.335 229 E HN 0.253 nan 8.360 nan 0.000 0.436 230 V N -1.825 118.125 119.914 0.060 0.000 2.769 230 V HA 0.982 5.101 4.120 -0.001 0.000 0.312 230 V C -0.134 175.823 176.094 -0.229 0.000 1.061 230 V CA 0.152 62.422 62.300 -0.050 0.000 0.931 230 V CB 1.501 33.281 31.823 -0.072 0.000 1.010 230 V HN 0.941 nan 8.190 nan 0.000 0.433 231 G N 2.190 110.536 108.800 -0.757 0.000 2.707 231 G HA2 0.648 4.608 3.960 -0.001 0.000 0.299 231 G HA3 0.648 4.608 3.960 -0.001 0.000 0.299 231 G C -1.513 172.951 174.900 -0.727 0.000 1.442 231 G CA -0.617 43.959 45.100 -0.873 0.000 1.009 231 G HN 1.064 nan 8.290 nan 0.000 0.515 232 V N 0.778 120.487 119.914 -0.341 0.000 2.604 232 V HA 0.892 5.011 4.120 -0.001 0.000 0.305 232 V C 0.124 176.142 176.094 -0.127 0.000 1.043 232 V CA -0.625 61.550 62.300 -0.208 0.000 0.888 232 V CB 1.570 33.310 31.823 -0.139 0.000 0.995 232 V HN 1.252 nan 8.190 nan 0.000 0.429 233 A N 2.748 125.514 122.820 -0.091 0.000 2.449 233 A HA 0.723 5.042 4.320 -0.001 0.000 0.302 233 A C -0.646 176.894 177.584 -0.073 0.000 1.048 233 A CA -0.611 51.395 52.037 -0.053 0.000 0.708 233 A CB 1.529 20.524 19.000 -0.009 0.000 1.274 233 A HN 0.814 nan 8.150 nan 0.000 0.410 234 E N 1.114 121.278 120.200 -0.061 0.000 2.354 234 E HA 0.464 4.813 4.350 -0.001 0.000 0.269 234 E C -0.677 175.832 176.600 -0.152 0.000 1.036 234 E CA -0.193 56.158 56.400 -0.082 0.000 0.876 234 E CB 0.517 30.190 29.700 -0.044 0.000 1.009 234 E HN 0.610 nan 8.360 nan 0.000 0.416 235 I N 0.452 120.875 120.570 -0.245 0.000 2.689 235 I HA 0.455 4.624 4.170 -0.001 0.000 0.299 235 I C -0.959 175.000 176.117 -0.263 0.000 1.059 235 I CA -1.020 59.964 61.300 -0.527 0.000 1.055 235 I CB 2.099 39.498 38.000 -1.001 0.000 1.243 235 I HN 0.238 nan 8.210 nan 0.000 0.425 236 D N 5.078 125.417 120.400 -0.102 0.000 2.454 236 D HA 0.361 5.000 4.640 -0.001 0.000 0.225 236 D C 0.565 176.947 176.300 0.136 0.000 1.081 236 D CA -0.332 53.712 54.000 0.073 0.000 0.864 236 D CB 1.219 42.100 40.800 0.135 0.000 1.040 236 D HN 0.714 nan 8.370 nan 0.000 0.517 237 L N 2.160 123.417 121.223 0.056 0.000 2.275 237 L HA -0.059 4.281 4.340 -0.001 0.000 0.215 237 L C 2.070 178.977 176.870 0.062 0.000 1.119 237 L CA 0.535 55.412 54.840 0.062 0.000 0.790 237 L CB -0.108 41.965 42.059 0.024 0.000 0.919 237 L HN 0.327 nan 8.230 nan 0.000 0.443 238 S N -0.351 115.380 115.700 0.051 0.000 2.496 238 S HA -0.017 4.453 4.470 -0.001 0.000 0.224 238 S C 1.650 176.268 174.600 0.030 0.000 0.996 238 S CA 0.152 58.371 58.200 0.032 0.000 0.927 238 S CB 0.008 63.221 63.200 0.021 0.000 0.774 238 S HN 0.241 nan 8.310 nan 0.000 0.524 239 L N 1.866 123.127 121.223 0.064 0.000 2.465 239 L HA 0.120 4.459 4.340 -0.001 0.000 0.224 239 L C 1.712 178.578 176.870 -0.008 0.000 1.145 239 L CA 1.117 55.980 54.840 0.039 0.000 0.834 239 L CB -0.087 42.024 42.059 0.085 0.000 0.944 239 L HN 0.358 nan 8.230 nan 0.000 0.451 240 V N -5.368 114.562 119.914 0.027 0.000 3.307 240 V HA 0.194 4.313 4.120 -0.001 0.000 0.244 240 V C 2.210 178.278 176.094 -0.045 0.000 1.196 240 V CA 0.182 62.468 62.300 -0.022 0.000 1.132 240 V CB -0.404 31.453 31.823 0.056 0.000 0.875 240 V HN 0.215 nan 8.190 nan 0.000 0.468 241 R N 1.471 121.962 120.500 -0.016 0.000 2.240 241 R HA 0.178 4.517 4.340 -0.001 0.000 0.203 241 R C 0.711 176.985 176.300 -0.044 0.000 1.011 241 R CA 0.513 56.600 56.100 -0.022 0.000 1.007 241 R CB -0.090 30.209 30.300 -0.001 0.000 0.911 241 R HN 0.508 nan 8.270 nan 0.000 0.468 242 N N 1.470 120.137 118.700 -0.055 0.000 2.462 242 N HA 0.022 4.761 4.740 -0.001 0.000 0.242 242 N C 0.061 175.500 175.510 -0.118 0.000 1.010 242 N CA -0.001 53.009 53.050 -0.067 0.000 0.939 242 N CB 0.978 39.439 38.487 -0.044 0.000 1.127 242 N HN -0.179 nan 8.380 nan 0.000 0.509 243 K N 2.131 122.433 120.400 -0.163 0.000 2.487 243 K HA 0.082 4.401 4.320 -0.001 0.000 0.192 243 K C 0.411 176.906 176.600 -0.176 0.000 1.027 243 K CA -0.043 56.088 56.287 -0.260 0.000 1.054 243 K CB 0.064 32.278 32.500 -0.476 0.000 0.824 243 K HN 0.454 nan 8.250 nan 0.000 0.510 244 R N 1.409 121.844 120.500 -0.108 0.000 2.537 244 R HA -0.044 4.296 4.340 -0.001 0.000 0.281 244 R C 1.358 177.611 176.300 -0.078 0.000 0.988 244 R CA 0.291 56.346 56.100 -0.075 0.000 1.077 244 R CB 0.228 30.498 30.300 -0.051 0.000 0.932 244 R HN 0.169 nan 8.270 nan 0.000 0.409 245 I N -0.817 119.714 120.570 -0.065 0.000 4.181 245 I HA 0.229 4.398 4.170 -0.001 0.000 0.331 245 I C -0.241 175.851 176.117 -0.042 0.000 1.312 245 I CA -0.493 60.772 61.300 -0.059 0.000 1.146 245 I CB 0.166 38.130 38.000 -0.060 0.000 1.074 245 I HN 0.550 nan 8.210 nan 0.000 0.402 246 N N -1.018 117.661 118.700 -0.035 0.000 3.339 246 N HA 0.122 4.861 4.740 -0.001 0.000 0.275 246 N C -0.655 174.841 175.510 -0.023 0.000 1.514 246 N CA -0.599 52.436 53.050 -0.026 0.000 0.879 246 N CB 0.149 38.623 38.487 -0.022 0.000 1.557 246 N HN -0.224 nan 8.380 nan 0.000 0.524 247 D N -0.588 119.802 120.400 -0.018 0.000 2.363 247 D HA 0.143 4.783 4.640 -0.001 0.000 0.226 247 D C 0.727 177.020 176.300 -0.012 0.000 1.020 247 D CA 0.700 54.691 54.000 -0.015 0.000 0.892 247 D CB 0.206 40.999 40.800 -0.012 0.000 0.900 247 D HN 0.434 nan 8.370 nan 0.000 0.531 248 L N -0.762 120.454 121.223 -0.012 0.000 2.878 248 L HA 0.192 4.531 4.340 -0.001 0.000 0.253 248 L C -0.260 176.605 176.870 -0.008 0.000 1.135 248 L CA 0.041 54.876 54.840 -0.009 0.000 0.943 248 L CB 0.641 42.696 42.059 -0.008 0.000 1.307 248 L HN -0.246 nan 8.230 nan 0.000 0.545 249 N N 0.113 118.805 118.700 -0.012 0.000 2.284 249 N HA 0.272 5.011 4.740 -0.001 0.000 0.300 249 N C -1.389 174.108 175.510 -0.021 0.000 1.047 249 N CA -0.535 52.508 53.050 -0.012 0.000 0.821 249 N CB 1.838 40.317 38.487 -0.013 0.000 1.337 249 N HN -0.078 nan 8.380 nan 0.000 0.482 250 D N 2.277 122.668 120.400 -0.014 0.000 2.649 250 D HA 0.186 4.825 4.640 -0.001 0.000 0.249 250 D C 1.036 177.325 176.300 -0.017 0.000 1.112 250 D CA -0.572 53.409 54.000 -0.032 0.000 0.850 250 D CB 1.489 42.280 40.800 -0.015 0.000 1.399 250 D HN 0.604 nan 8.370 nan 0.000 0.503 251 I N 0.437 120.958 120.570 -0.080 0.000 2.493 251 I HA -0.114 4.055 4.170 -0.001 0.000 0.254 251 I C 0.749 176.966 176.117 0.167 0.000 1.160 251 I CA 0.768 62.050 61.300 -0.030 0.000 1.445 251 I CB -0.260 37.664 38.000 -0.127 0.000 1.086 251 I HN 0.121 nan 8.210 nan 0.000 0.433 252 F N 2.012 121.960 119.950 -0.003 0.000 2.387 252 F HA 0.162 4.688 4.527 -0.002 0.000 0.294 252 F C 2.391 178.193 175.800 0.003 0.000 1.093 252 F CA 0.503 58.504 58.000 0.001 0.000 1.420 252 F CB -0.780 38.216 39.000 -0.007 0.000 1.086 252 F HN 0.023 nan 8.300 nan 0.000 0.531 253 K N 0.019 120.522 120.400 0.173 0.000 2.211 253 K HA -0.121 4.198 4.320 -0.001 0.000 0.203 253 K C 1.070 177.714 176.600 0.073 0.000 1.050 253 K CA 1.336 57.678 56.287 0.093 0.000 0.945 253 K CB -0.082 32.450 32.500 0.055 0.000 0.732 253 K HN 0.107 nan 8.250 nan 0.000 0.451 254 D N 0.309 120.761 120.400 0.087 0.000 2.333 254 D HA -0.007 4.633 4.640 -0.001 0.000 0.208 254 D C 0.273 176.632 176.300 0.098 0.000 0.984 254 D CA 0.343 54.387 54.000 0.073 0.000 0.873 254 D CB 0.159 40.994 40.800 0.059 0.000 0.935 254 D HN 0.045 nan 8.370 nan 0.000 0.521 255 R N 0.973 121.556 120.500 0.138 0.000 2.623 255 R HA 0.216 4.555 4.340 -0.001 0.000 0.271 255 R C 0.371 176.682 176.300 0.019 0.000 1.043 255 R CA 0.410 56.625 56.100 0.192 0.000 1.083 255 R CB 0.721 31.152 30.300 0.218 0.000 0.974 255 R HN -0.133 nan 8.270 nan 0.000 0.436 256 R N 2.552 122.951 120.500 -0.168 0.000 2.494 256 R HA 0.071 4.410 4.340 -0.001 0.000 0.284 256 R C 0.231 175.992 176.300 -0.899 0.000 1.525 256 R CA -0.268 55.628 56.100 -0.340 0.000 1.460 256 R CB 0.973 31.239 30.300 -0.057 0.000 1.134 256 R HN 0.696 nan 8.270 nan 0.000 0.592 257 E N 1.838 121.614 120.200 -0.705 0.000 2.160 257 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 257 E C 1.456 177.714 176.600 -0.570 0.000 0.991 257 E CA 1.251 57.227 56.400 -0.706 0.000 0.810 257 E CB 0.338 29.860 29.700 -0.296 0.000 0.742 257 E HN 0.543 nan 8.360 nan 0.000 0.466 258 E N 0.570 120.474 120.200 -0.494 0.000 2.219 258 E HA -0.223 4.126 4.350 -0.001 0.000 0.198 258 E C 1.092 177.346 176.600 -0.577 0.000 0.998 258 E CA 1.305 57.400 56.400 -0.508 0.000 0.818 258 E CB -0.405 28.950 29.700 -0.574 0.000 0.741 258 E HN 0.489 nan 8.360 nan 0.000 0.477 259 Y N -0.376 119.734 120.300 -0.318 0.000 2.449 259 Y HA 0.155 4.705 4.550 -0.000 0.000 0.254 259 Y C 0.234 176.131 175.900 -0.004 0.000 1.140 259 Y CA -0.417 57.594 58.100 -0.148 0.000 1.272 259 Y CB 0.150 38.549 38.460 -0.102 0.000 1.114 259 Y HN -0.122 nan 8.280 nan 0.000 0.525 260 Y N 0.132 120.379 120.300 -0.087 0.000 2.335 260 Y HA 0.235 4.784 4.550 -0.002 0.000 0.331 260 Y C 0.204 175.975 175.900 -0.214 0.000 1.094 260 Y CA -1.817 56.099 58.100 -0.306 0.000 1.253 260 Y CB -0.279 37.746 38.460 -0.725 0.000 1.203 260 Y HN 0.104 nan 8.280 nan 0.000 0.508 261 F N -0.458 119.614 119.950 0.205 0.000 2.953 261 F HA -0.296 4.230 4.527 -0.001 0.000 0.292 261 F C 0.417 176.271 175.800 0.090 0.000 0.747 261 F CA 0.429 58.498 58.000 0.115 0.000 1.222 261 F CB -2.109 36.949 39.000 0.097 0.000 1.457 261 F HN 0.558 nan 8.300 nan 0.000 0.383 262 R N 0.000 120.647 120.500 0.245 0.000 2.786 262 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 262 R CA 0.000 56.191 56.100 0.151 0.000 0.921 262 R CB 0.000 30.356 30.300 0.093 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535