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 3f8w_1_C DATA FIRST_RESID 5 DATA SEQUENCE VTANIENVKK VAHHIQKLTS IVPEIGIICG SGLGKLADGV KDKITIPYTK DATA SEQUENCE IPNFPQXXXX GHSGNLIFGT LSGRKVVVMQ GRFHMYEGYS NDTVALPIRV DATA SEQUENCE MKLLGVKILM VSNAAGGLNR SLKLGDFVIL KDHIYLPGLG LNNILVGPNQ DATA SEQUENCE EAFGTRFPAL SNAYDRDLRK LAVQVAEENG FGNLVHQGVY VMNGGPCYET DATA SEQUENCE PAECTMLLNM GCDVVGMSTI PEVVIARHCG IQVFAVSLVT NISVLDVESD DATA SEQUENCE LKPNHEEVLA TGAQRAELMQ SWFEKIIEKL PKD 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.043 176.094 -0.086 0.000 1.182 5 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 5 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 6 T N 4.961 119.477 114.554 -0.062 0.000 2.905 6 T HA 0.387 4.737 4.350 0.001 0.000 0.299 6 T C 1.034 175.697 174.700 -0.062 0.000 1.024 6 T CA 0.751 62.816 62.100 -0.058 0.000 1.151 6 T CB 1.042 69.891 68.868 -0.032 0.000 0.987 6 T HN 1.809 nan 8.240 nan 0.000 0.535 7 A N 4.053 126.819 122.820 -0.089 0.000 3.033 7 A HA 0.246 4.567 4.320 0.001 0.000 0.250 7 A C 0.853 178.420 177.584 -0.029 0.000 1.633 7 A CA -0.925 51.041 52.037 -0.118 0.000 1.290 7 A CB -0.950 17.921 19.000 -0.215 0.000 1.048 7 A HN 0.861 nan 8.150 nan 0.000 0.648 8 N N -0.747 117.988 118.700 0.057 0.000 2.413 8 N HA 0.247 4.987 4.740 0.001 0.000 0.266 8 N C 0.666 176.341 175.510 0.275 0.000 1.238 8 N CA -0.860 52.292 53.050 0.171 0.000 0.972 8 N CB 0.254 38.791 38.487 0.083 0.000 1.210 8 N HN 0.015 nan 8.380 nan 0.000 0.547 9 I N -0.116 120.603 120.570 0.249 0.000 2.264 9 I HA -0.225 3.945 4.170 0.001 0.000 0.248 9 I C 1.540 177.694 176.117 0.062 0.000 1.111 9 I CA 1.629 62.994 61.300 0.108 0.000 1.382 9 I CB -0.567 37.352 38.000 -0.135 0.000 1.060 9 I HN 0.648 nan 8.210 nan 0.000 0.418 10 E N 0.383 120.608 120.200 0.041 0.000 2.047 10 E HA -0.176 4.174 4.350 0.001 0.000 0.191 10 E C 1.990 178.599 176.600 0.015 0.000 0.987 10 E CA 1.535 57.946 56.400 0.019 0.000 0.799 10 E CB -0.305 29.405 29.700 0.017 0.000 0.752 10 E HN 0.489 nan 8.360 nan 0.000 0.449 11 N N 0.027 118.740 118.700 0.022 0.000 2.216 11 N HA -0.085 4.655 4.740 0.001 0.000 0.183 11 N C 1.865 177.376 175.510 0.001 0.000 1.017 11 N CA 0.805 53.856 53.050 0.000 0.000 0.861 11 N CB -0.281 38.197 38.487 -0.016 0.000 0.986 11 N HN 0.014 nan 8.380 nan 0.000 0.428 12 V N 1.663 121.601 119.914 0.041 0.000 2.343 12 V HA -0.217 3.903 4.120 0.001 0.000 0.247 12 V C 2.258 178.356 176.094 0.006 0.000 1.051 12 V CA 1.520 63.855 62.300 0.058 0.000 1.036 12 V CB -0.422 31.517 31.823 0.193 0.000 0.654 12 V HN 0.256 nan 8.190 nan 0.000 0.451 13 K N -0.006 120.365 120.400 -0.048 0.000 2.032 13 K HA -0.207 4.113 4.320 0.001 0.000 0.209 13 K C 2.235 178.624 176.600 -0.352 0.000 1.048 13 K CA 1.645 57.766 56.287 -0.277 0.000 0.927 13 K CB -0.233 32.126 32.500 -0.236 0.000 0.712 13 K HN 0.425 nan 8.250 nan 0.000 0.441 14 K N 0.295 120.629 120.400 -0.109 0.000 2.000 14 K HA -0.202 4.118 4.320 0.001 0.000 0.218 14 K C 2.051 178.687 176.600 0.060 0.000 1.053 14 K CA 2.030 58.329 56.287 0.020 0.000 0.946 14 K CB -0.494 32.018 32.500 0.020 0.000 0.723 14 K HN -0.034 nan 8.250 nan 0.000 0.446 15 V N 1.354 121.274 119.914 0.009 0.000 2.332 15 V HA -0.286 3.834 4.120 0.001 0.000 0.248 15 V C 2.416 178.565 176.094 0.091 0.000 1.055 15 V CA 2.103 64.430 62.300 0.045 0.000 1.038 15 V CB -0.866 31.004 31.823 0.079 0.000 0.651 15 V HN 0.427 nan 8.190 nan 0.000 0.450 16 A N -0.935 121.910 122.820 0.041 0.000 1.933 16 A HA -0.244 4.076 4.320 0.001 0.000 0.218 16 A C 2.004 179.664 177.584 0.127 0.000 1.175 16 A CA 1.998 54.072 52.037 0.062 0.000 0.628 16 A CB -0.830 18.180 19.000 0.017 0.000 0.814 16 A HN 0.744 nan 8.150 nan 0.000 0.444 17 H N -2.187 116.943 119.070 0.100 0.000 2.395 17 H HA -0.075 4.481 4.556 0.001 0.000 0.299 17 H C 2.098 177.450 175.328 0.040 0.000 1.070 17 H CA 0.930 57.013 56.048 0.059 0.000 1.356 17 H CB -0.099 29.694 29.762 0.051 0.000 1.401 17 H HN 0.602 nan 8.280 nan 0.000 0.524 18 H N 0.533 119.666 119.070 0.105 0.000 2.290 18 H HA -0.141 4.416 4.556 0.001 0.000 0.298 18 H C 2.437 177.765 175.328 0.000 0.000 1.087 18 H CA 1.653 57.725 56.048 0.041 0.000 1.291 18 H CB -0.001 29.777 29.762 0.026 0.000 1.369 18 H HN 0.301 nan 8.280 nan 0.000 0.492 19 I N 1.020 121.661 120.570 0.119 0.000 2.264 19 I HA -0.297 3.874 4.170 0.001 0.000 0.248 19 I C 2.334 178.398 176.117 -0.090 0.000 1.111 19 I CA 1.271 62.572 61.300 0.001 0.000 1.382 19 I CB -0.258 37.763 38.000 0.034 0.000 1.060 19 I HN 0.288 nan 8.210 nan 0.000 0.418 20 Q N 0.235 120.018 119.800 -0.027 0.000 2.437 20 Q HA -0.172 4.168 4.340 0.001 0.000 0.210 20 Q C 1.916 177.864 176.000 -0.087 0.000 0.972 20 Q CA 0.926 56.692 55.803 -0.062 0.000 0.903 20 Q CB 0.091 28.841 28.738 0.021 0.000 0.967 20 Q HN 0.459 nan 8.270 nan 0.000 0.486 21 K N -0.193 120.159 120.400 -0.081 0.000 2.211 21 K HA 0.064 4.384 4.320 0.001 0.000 0.201 21 K C 1.483 178.025 176.600 -0.096 0.000 1.052 21 K CA 0.448 56.679 56.287 -0.094 0.000 0.973 21 K CB 0.407 32.838 32.500 -0.115 0.000 0.766 21 K HN 0.132 nan 8.250 nan 0.000 0.466 22 L N 0.208 121.368 121.223 -0.105 0.000 2.558 22 L HA 0.107 4.447 4.340 0.001 0.000 0.225 22 L C 0.773 177.545 176.870 -0.164 0.000 1.128 22 L CA 0.215 54.991 54.840 -0.107 0.000 0.868 22 L CB 0.135 42.147 42.059 -0.079 0.000 1.006 22 L HN 0.035 nan 8.230 nan 0.000 0.454 23 T N -1.647 112.769 114.554 -0.231 0.000 2.886 23 T HA 0.231 4.582 4.350 0.001 0.000 0.330 23 T C 0.362 174.922 174.700 -0.232 0.000 1.488 23 T CA 0.001 61.933 62.100 -0.281 0.000 1.054 23 T CB 1.669 70.203 68.868 -0.558 0.000 1.348 23 T HN 0.037 nan 8.240 nan 0.000 0.489 24 S N 2.265 117.870 115.700 -0.159 0.000 2.539 24 S HA 0.343 4.814 4.470 0.001 0.000 0.221 24 S C 0.766 175.326 174.600 -0.067 0.000 0.987 24 S CA -0.435 57.708 58.200 -0.095 0.000 0.929 24 S CB -0.079 63.086 63.200 -0.058 0.000 0.832 24 S HN 0.673 nan 8.310 nan 0.000 0.492 25 I N 3.128 123.649 120.570 -0.083 0.000 2.533 25 I HA 0.164 4.335 4.170 0.001 0.000 0.284 25 I C -0.250 175.900 176.117 0.056 0.000 1.109 25 I CA -0.117 61.197 61.300 0.024 0.000 1.412 25 I CB 0.675 38.761 38.000 0.144 0.000 1.396 25 I HN 0.030 nan 8.210 nan 0.000 0.543 26 V N 9.325 129.285 119.914 0.076 0.000 2.304 26 V HA 0.210 4.331 4.120 0.001 0.000 0.269 26 V C -2.047 174.119 176.094 0.120 0.000 1.036 26 V CA -1.596 60.759 62.300 0.092 0.000 0.840 26 V CB 0.958 32.814 31.823 0.055 0.000 1.036 26 V HN 0.608 nan 8.190 nan 0.000 0.466 27 P HA 0.170 nan 4.420 nan 0.000 0.271 27 P C 0.572 177.922 177.300 0.082 0.000 1.220 27 P CA -0.155 63.027 63.100 0.136 0.000 0.768 27 P CB 0.662 32.453 31.700 0.151 0.000 0.848 28 E N 2.723 122.955 120.200 0.054 0.000 2.415 28 E HA 0.142 4.492 4.350 0.001 0.000 0.197 28 E C 0.200 176.812 176.600 0.020 0.000 1.007 28 E CA 0.303 56.722 56.400 0.033 0.000 0.890 28 E CB 0.187 29.899 29.700 0.021 0.000 0.891 28 E HN 0.379 nan 8.360 nan 0.000 0.496 29 I N 1.199 121.779 120.570 0.017 0.000 2.533 29 I HA 0.423 4.594 4.170 0.001 0.000 0.290 29 I C -0.247 175.870 176.117 -0.000 0.000 1.056 29 I CA -1.095 60.206 61.300 0.002 0.000 1.057 29 I CB 2.329 40.323 38.000 -0.009 0.000 1.240 29 I HN -0.009 nan 8.210 nan 0.000 0.423 30 G N 6.442 115.242 108.800 -0.000 0.000 2.416 30 G HA2 0.839 4.799 3.960 0.001 0.000 0.329 30 G HA3 0.839 4.799 3.960 0.001 0.000 0.329 30 G C -0.970 173.938 174.900 0.015 0.000 1.173 30 G CA -0.434 44.662 45.100 -0.006 0.000 0.929 30 G HN 0.460 nan 8.290 nan 0.000 0.475 31 I N 1.200 121.781 120.570 0.018 0.000 2.582 31 I HA 0.441 4.612 4.170 0.001 0.000 0.292 31 I C -0.746 175.397 176.117 0.043 0.000 1.066 31 I CA -0.741 60.601 61.300 0.070 0.000 1.053 31 I CB 2.608 40.670 38.000 0.104 0.000 1.241 31 I HN 0.192 nan 8.210 nan 0.000 0.421 32 I N 4.653 125.259 120.570 0.059 0.000 2.447 32 I HA 0.337 4.507 4.170 0.001 0.000 0.287 32 I C -0.773 175.355 176.117 0.018 0.000 1.023 32 I CA -0.512 60.799 61.300 0.018 0.000 1.083 32 I CB 1.821 39.816 38.000 -0.007 0.000 1.245 32 I HN 0.533 nan 8.210 nan 0.000 0.434 33 C N 5.175 124.471 119.300 -0.007 0.000 2.347 33 C HA 0.614 5.074 4.460 0.001 0.000 0.353 33 C C 1.257 176.251 174.990 0.008 0.000 1.273 33 C CA -0.609 58.398 59.018 -0.018 0.000 1.861 33 C CB -0.092 27.628 27.740 -0.032 0.000 2.420 33 C HN 0.937 nan 8.230 nan 0.000 0.542 34 G N 2.144 110.963 108.800 0.032 0.000 2.553 34 G HA2 0.373 4.333 3.960 0.001 0.000 0.278 34 G HA3 0.373 4.333 3.960 0.001 0.000 0.278 34 G C -0.073 174.891 174.900 0.108 0.000 1.349 34 G CA -0.335 44.820 45.100 0.092 0.000 1.037 34 G HN 0.756 nan 8.290 nan 0.000 0.508 35 S N -0.499 115.299 115.700 0.164 0.000 2.546 35 S HA 0.371 4.841 4.470 0.001 0.000 0.290 35 S C 1.390 176.038 174.600 0.079 0.000 1.262 35 S CA 1.030 59.325 58.200 0.158 0.000 1.083 35 S CB 0.318 63.658 63.200 0.234 0.000 0.859 35 S HN 1.915 nan 8.310 nan 0.000 0.495 36 G N 2.847 111.678 108.800 0.051 0.000 2.162 36 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 36 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 36 G C 0.307 175.213 174.900 0.010 0.000 0.976 36 G CA 0.273 45.381 45.100 0.013 0.000 0.655 36 G HN 0.662 nan 8.290 nan 0.000 0.533 37 L N 0.513 121.743 121.223 0.011 0.000 2.965 37 L HA 0.379 4.719 4.340 0.001 0.000 0.254 37 L C 2.356 179.203 176.870 -0.039 0.000 1.220 37 L CA 0.341 55.170 54.840 -0.018 0.000 1.023 37 L CB 0.315 42.358 42.059 -0.025 0.000 1.355 37 L HN 0.188 nan 8.230 nan 0.000 0.545 38 G N 0.157 108.945 108.800 -0.021 0.000 2.498 38 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 38 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 38 G C 1.550 176.429 174.900 -0.034 0.000 1.119 38 G CA 0.363 45.447 45.100 -0.027 0.000 0.766 38 G HN 0.292 nan 8.290 nan 0.000 0.552 39 K N -0.149 120.230 120.400 -0.035 0.000 2.362 39 K HA 0.013 4.334 4.320 0.001 0.000 0.200 39 K C 2.033 178.606 176.600 -0.046 0.000 1.046 39 K CA 0.381 56.648 56.287 -0.033 0.000 0.952 39 K CB -0.183 32.301 32.500 -0.026 0.000 0.753 39 K HN 0.441 nan 8.250 nan 0.000 0.466 40 L N -1.738 119.436 121.223 -0.082 0.000 2.642 40 L HA -0.025 4.316 4.340 0.001 0.000 0.236 40 L C 1.594 178.437 176.870 -0.045 0.000 1.169 40 L CA 0.957 55.734 54.840 -0.106 0.000 0.851 40 L CB -0.402 41.502 42.059 -0.259 0.000 0.968 40 L HN -0.073 nan 8.230 nan 0.000 0.453 41 A N -1.390 121.411 122.820 -0.032 0.000 2.431 41 A HA 0.177 4.497 4.320 0.001 0.000 0.239 41 A C 1.312 178.891 177.584 -0.008 0.000 1.230 41 A CA -0.069 51.957 52.037 -0.018 0.000 0.928 41 A CB 0.028 19.012 19.000 -0.027 0.000 1.006 41 A HN 0.262 nan 8.150 nan 0.000 0.520 42 D N -0.131 120.265 120.400 -0.007 0.000 2.346 42 D HA 0.070 4.710 4.640 0.001 0.000 0.206 42 D C 1.741 178.045 176.300 0.008 0.000 1.001 42 D CA 1.138 55.138 54.000 -0.001 0.000 0.871 42 D CB 0.030 40.828 40.800 -0.004 0.000 0.943 42 D HN 0.387 nan 8.370 nan 0.000 0.518 43 G N 0.216 109.024 108.800 0.013 0.000 2.985 43 G HA2 0.046 4.006 3.960 0.001 0.000 0.209 43 G HA3 0.046 4.006 3.960 0.001 0.000 0.209 43 G C 0.616 175.530 174.900 0.024 0.000 1.165 43 G CA -0.142 44.971 45.100 0.021 0.000 0.776 43 G HN 0.073 nan 8.290 nan 0.000 0.541 44 V N 1.794 121.721 119.914 0.022 0.000 2.458 44 V HA 0.061 4.181 4.120 0.001 0.000 0.287 44 V C 0.406 176.517 176.094 0.029 0.000 1.009 44 V CA 0.352 62.667 62.300 0.026 0.000 1.091 44 V CB 0.319 32.155 31.823 0.022 0.000 0.960 44 V HN 0.253 nan 8.190 nan 0.000 0.476 45 K N 3.528 123.947 120.400 0.032 0.000 2.098 45 K HA 0.310 4.630 4.320 0.001 0.000 0.261 45 K C 0.136 176.758 176.600 0.037 0.000 0.987 45 K CA -0.724 55.582 56.287 0.031 0.000 0.916 45 K CB 0.659 33.175 32.500 0.028 0.000 1.039 45 K HN 0.697 nan 8.250 nan 0.000 0.455 46 D N 1.540 121.960 120.400 0.033 0.000 2.689 46 D HA -0.174 4.466 4.640 0.001 0.000 0.237 46 D C -0.310 176.020 176.300 0.049 0.000 1.148 46 D CA 1.120 55.142 54.000 0.036 0.000 0.656 46 D CB -0.890 39.930 40.800 0.034 0.000 1.050 46 D HN 0.576 nan 8.370 nan 0.000 0.426 47 K N 0.078 120.507 120.400 0.049 0.000 2.185 47 K HA 0.555 4.875 4.320 0.001 0.000 0.271 47 K C 0.098 176.741 176.600 0.072 0.000 1.013 47 K CA -0.442 55.885 56.287 0.067 0.000 0.943 47 K CB 1.240 33.770 32.500 0.050 0.000 0.998 47 K HN 0.130 nan 8.250 nan 0.000 0.468 48 I N 2.600 123.238 120.570 0.113 0.000 2.410 48 I HA 0.137 4.307 4.170 0.001 0.000 0.286 48 I C -0.735 175.465 176.117 0.138 0.000 1.009 48 I CA -0.901 60.463 61.300 0.106 0.000 1.111 48 I CB 2.121 40.181 38.000 0.101 0.000 1.262 48 I HN 0.647 nan 8.210 nan 0.000 0.443 49 T N 7.304 121.906 114.554 0.080 0.000 2.733 49 T HA 0.534 4.885 4.350 0.001 0.000 0.294 49 T C 0.025 174.760 174.700 0.058 0.000 0.956 49 T CA -0.142 61.994 62.100 0.060 0.000 0.987 49 T CB 0.378 69.258 68.868 0.019 0.000 0.920 49 T HN 0.295 nan 8.240 nan 0.000 0.470 50 I N 6.202 126.821 120.570 0.082 0.000 2.354 50 I HA 0.310 4.480 4.170 0.001 0.000 0.286 50 I C -2.353 173.772 176.117 0.012 0.000 1.007 50 I CA -2.716 58.620 61.300 0.060 0.000 1.167 50 I CB 1.586 39.649 38.000 0.105 0.000 1.320 50 I HN 0.278 nan 8.210 nan 0.000 0.458 51 P HA 0.038 nan 4.420 nan 0.000 0.271 51 P C 0.102 177.431 177.300 0.048 0.000 1.218 51 P CA -0.138 62.927 63.100 -0.059 0.000 0.780 51 P CB 0.381 32.061 31.700 -0.033 0.000 0.901 52 Y N 0.597 120.915 120.300 0.030 0.000 2.384 52 Y HA -0.175 4.375 4.550 0.001 0.000 0.289 52 Y C 2.450 178.387 175.900 0.061 0.000 1.152 52 Y CA 1.729 59.876 58.100 0.079 0.000 1.258 52 Y CB -2.092 36.545 38.460 0.294 0.000 0.979 52 Y HN 0.373 nan 8.280 nan 0.000 0.549 53 T N -2.788 111.871 114.554 0.174 0.000 2.962 53 T HA -0.118 4.233 4.350 0.001 0.000 0.270 53 T C 1.970 176.711 174.700 0.067 0.000 1.088 53 T CA 1.642 63.801 62.100 0.099 0.000 1.127 53 T CB -0.426 68.469 68.868 0.043 0.000 0.883 53 T HN 0.330 nan 8.240 nan 0.000 0.493 54 K N 0.810 121.244 120.400 0.057 0.000 2.418 54 K HA 0.633 4.954 4.320 0.001 0.000 0.195 54 K C 1.073 177.693 176.600 0.033 0.000 1.035 54 K CA 0.769 57.080 56.287 0.040 0.000 1.003 54 K CB -1.117 31.402 32.500 0.032 0.000 0.793 54 K HN 0.910 nan 8.250 nan 0.000 0.494 55 I N 1.638 122.218 120.570 0.017 0.000 2.353 55 I HA 0.611 4.781 4.170 0.001 0.000 0.293 55 I C -2.805 173.313 176.117 0.002 0.000 0.992 55 I CA -2.951 58.332 61.300 -0.029 0.000 1.268 55 I CB 1.106 38.980 38.000 -0.209 0.000 1.387 55 I HN 0.054 nan 8.210 nan 0.000 0.478 56 P HA 0.535 nan 4.420 nan 0.000 0.292 56 P C 0.045 177.305 177.300 -0.066 0.000 1.326 56 P CA 0.164 63.203 63.100 -0.101 0.000 0.787 56 P CB 0.500 32.035 31.700 -0.276 0.000 0.903 57 N N -0.265 118.421 118.700 -0.024 0.000 2.955 57 N HA -0.186 4.555 4.740 0.001 0.000 0.199 57 N C 0.014 175.504 175.510 -0.033 0.000 0.939 57 N CA 0.088 53.114 53.050 -0.040 0.000 1.028 57 N CB -1.410 37.040 38.487 -0.063 0.000 1.000 57 N HN 0.269 nan 8.380 nan 0.000 0.577 58 F N 1.505 121.347 119.950 -0.179 0.000 2.480 58 F HA 0.326 4.854 4.527 0.001 0.000 0.319 58 F C -1.355 174.271 175.800 -0.291 0.000 1.230 58 F CA -0.985 56.854 58.000 -0.268 0.000 1.285 58 F CB 0.265 39.148 39.000 -0.194 0.000 1.208 58 F HN -0.158 nan 8.300 nan 0.000 0.579 59 P HA 0.281 nan 4.420 nan 0.000 0.332 59 P C -1.163 176.171 177.300 0.058 0.000 1.298 59 P CA -0.436 62.438 63.100 -0.376 0.000 0.755 59 P CB 0.690 31.717 31.700 -1.122 0.000 1.465 66 H N 0.132 119.225 119.070 0.038 0.000 3.234 66 H HA 0.780 5.336 4.556 0.001 0.000 0.280 66 H C 0.275 175.625 175.328 0.036 0.000 1.601 66 H CA 0.150 56.221 56.048 0.037 0.000 1.198 66 H CB 1.421 31.197 29.762 0.023 0.000 1.840 66 H HN 0.683 nan 8.280 nan 0.000 0.681 67 S N -0.653 114.999 115.700 -0.081 0.000 2.593 67 S HA 0.462 4.932 4.470 0.001 0.000 0.269 67 S C 0.554 175.090 174.600 -0.107 0.000 1.334 67 S CA 0.123 58.272 58.200 -0.085 0.000 1.015 67 S CB 0.021 63.137 63.200 -0.141 0.000 0.912 67 S HN 0.772 nan 8.310 nan 0.000 0.541 68 G N 2.356 111.037 108.800 -0.199 0.000 2.562 68 G HA2 0.398 4.358 3.960 0.001 0.000 0.275 68 G HA3 0.398 4.358 3.960 0.001 0.000 0.275 68 G C -0.778 173.498 174.900 -1.038 0.000 1.196 68 G CA -0.608 44.151 45.100 -0.569 0.000 0.908 68 G HN 0.786 nan 8.290 nan 0.000 0.524 69 N N -0.717 117.407 118.700 -0.959 0.000 2.225 69 N HA 0.328 5.069 4.740 0.001 0.000 0.298 69 N C -1.688 173.645 175.510 -0.295 0.000 1.076 69 N CA -0.616 52.092 53.050 -0.571 0.000 0.792 69 N CB 2.629 40.971 38.487 -0.240 0.000 1.498 69 N HN 0.232 nan 8.380 nan 0.000 0.474 70 L N 2.146 123.349 121.223 -0.033 0.000 2.272 70 L HA 0.566 4.907 4.340 0.001 0.000 0.289 70 L C -0.741 176.122 176.870 -0.011 0.000 1.032 70 L CA -0.330 54.548 54.840 0.064 0.000 0.810 70 L CB 0.504 42.651 42.059 0.146 0.000 1.205 70 L HN 0.473 nan 8.230 nan 0.000 0.422 71 I N 5.160 125.648 120.570 -0.136 0.000 2.389 71 I HA 0.350 4.520 4.170 0.001 0.000 0.288 71 I C -0.902 175.087 176.117 -0.213 0.000 0.999 71 I CA -0.338 60.922 61.300 -0.068 0.000 1.129 71 I CB 1.132 39.103 38.000 -0.048 0.000 1.288 71 I HN 0.358 nan 8.210 nan 0.000 0.444 72 F N 3.943 123.902 119.950 0.016 0.000 2.450 72 F HA 0.851 5.379 4.527 0.001 0.000 0.332 72 F C 0.864 176.674 175.800 0.016 0.000 1.093 72 F CA -0.224 57.787 58.000 0.019 0.000 1.003 72 F CB 1.955 40.965 39.000 0.016 0.000 1.151 72 F HN 0.532 nan 8.300 nan 0.000 0.474 73 G N 0.361 109.269 108.800 0.180 0.000 2.356 73 G HA2 0.468 4.428 3.960 0.001 0.000 0.281 73 G HA3 0.468 4.428 3.960 0.001 0.000 0.281 73 G C -1.411 173.538 174.900 0.082 0.000 1.246 73 G CA -0.349 44.819 45.100 0.113 0.000 0.889 73 G HN 0.735 nan 8.290 nan 0.000 0.486 74 T N -2.146 112.443 114.554 0.058 0.000 2.908 74 T HA 0.748 5.098 4.350 0.001 0.000 0.290 74 T C -1.495 173.227 174.700 0.037 0.000 1.034 74 T CA -0.724 61.403 62.100 0.046 0.000 1.010 74 T CB 2.075 70.967 68.868 0.039 0.000 1.068 74 T HN 1.252 nan 8.240 nan 0.000 0.481 75 L N 2.356 123.598 121.223 0.033 0.000 2.516 75 L HA 0.572 4.912 4.340 0.001 0.000 0.267 75 L C 0.296 177.184 176.870 0.029 0.000 0.957 75 L CA 0.315 55.175 54.840 0.034 0.000 0.860 75 L CB 1.647 43.729 42.059 0.038 0.000 1.265 75 L HN 1.071 nan 8.230 nan 0.000 0.403 76 S N 3.189 118.907 115.700 0.030 0.000 3.581 76 S HA -0.110 4.361 4.470 0.001 0.000 0.354 76 S C 1.213 175.823 174.600 0.018 0.000 1.059 76 S CA 1.592 59.807 58.200 0.025 0.000 1.060 76 S CB -1.749 61.466 63.200 0.025 0.000 0.908 76 S HN 1.970 nan 8.310 nan 0.000 0.475 77 G N -0.363 108.449 108.800 0.020 0.000 2.225 77 G HA2 -0.309 3.651 3.960 0.001 0.000 0.254 77 G HA3 -0.309 3.651 3.960 0.001 0.000 0.254 77 G C -0.008 174.902 174.900 0.017 0.000 0.988 77 G CA 0.290 45.400 45.100 0.017 0.000 0.625 77 G HN 0.650 nan 8.290 nan 0.000 0.527 78 R N 0.540 121.050 120.500 0.017 0.000 2.668 78 R HA 0.548 4.889 4.340 0.001 0.000 0.279 78 R C 0.031 176.349 176.300 0.029 0.000 0.976 78 R CA -0.753 55.358 56.100 0.018 0.000 0.978 78 R CB 0.804 31.108 30.300 0.007 0.000 1.133 78 R HN 0.284 nan 8.270 nan 0.000 0.484 79 K N 1.495 121.917 120.400 0.037 0.000 2.312 79 K HA 0.259 4.580 4.320 0.001 0.000 0.287 79 K C 0.235 176.867 176.600 0.053 0.000 1.062 79 K CA -0.377 55.944 56.287 0.058 0.000 0.934 79 K CB 0.967 33.510 32.500 0.072 0.000 1.027 79 K HN 0.445 nan 8.250 nan 0.000 0.478 80 V N -0.150 119.795 119.914 0.050 0.000 3.001 80 V HA 0.679 4.800 4.120 0.001 0.000 0.314 80 V C -0.874 175.188 176.094 -0.054 0.000 1.099 80 V CA -0.964 61.341 62.300 0.009 0.000 0.989 80 V CB 1.965 33.790 31.823 0.004 0.000 1.040 80 V HN 0.451 nan 8.190 nan 0.000 0.434 81 V N 3.339 123.162 119.914 -0.151 0.000 2.588 81 V HA 0.765 4.885 4.120 0.001 0.000 0.304 81 V C -0.828 175.118 176.094 -0.248 0.000 1.042 81 V CA -0.259 61.785 62.300 -0.426 0.000 0.877 81 V CB 1.990 33.439 31.823 -0.623 0.000 0.996 81 V HN 0.954 nan 8.190 nan 0.000 0.425 82 V N 7.726 127.492 119.914 -0.246 0.000 2.417 82 V HA 0.480 4.600 4.120 0.001 0.000 0.291 82 V C 0.165 176.217 176.094 -0.071 0.000 1.024 82 V CA -0.499 61.735 62.300 -0.109 0.000 0.861 82 V CB 1.725 33.506 31.823 -0.070 0.000 0.985 82 V HN 0.913 nan 8.190 nan 0.000 0.436 83 M N 4.147 123.746 119.600 -0.003 0.000 2.094 83 M HA 0.311 4.791 4.480 0.001 0.000 0.348 83 M C 0.045 176.366 176.300 0.034 0.000 1.267 83 M CA 0.079 55.431 55.300 0.087 0.000 1.125 83 M CB 0.639 33.296 32.600 0.095 0.000 1.527 83 M HN 0.664 nan 8.290 nan 0.000 0.447 84 Q N 3.103 122.904 119.800 0.001 0.000 2.406 84 Q HA 0.459 4.799 4.340 0.001 0.000 0.242 84 Q C -0.279 175.676 176.000 -0.075 0.000 1.036 84 Q CA -0.137 55.632 55.803 -0.056 0.000 0.904 84 Q CB 0.765 29.447 28.738 -0.093 0.000 1.244 84 Q HN 0.943 nan 8.270 nan 0.000 0.478 85 G N 3.131 111.901 108.800 -0.051 0.000 3.434 85 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 85 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 85 G C -0.825 173.935 174.900 -0.233 0.000 1.099 85 G CA -0.518 44.532 45.100 -0.084 0.000 0.931 85 G HN 0.698 nan 8.290 nan 0.000 0.520 86 R N 0.644 120.925 120.500 -0.365 0.000 2.810 86 R HA 0.913 5.254 4.340 0.001 0.000 0.245 86 R C -0.699 175.009 176.300 -0.986 0.000 1.168 86 R CA -1.025 54.678 56.100 -0.661 0.000 1.096 86 R CB 0.841 30.874 30.300 -0.445 0.000 1.259 86 R HN 0.285 nan 8.270 nan 0.000 0.518 87 F N -0.178 119.521 119.950 -0.419 0.000 2.444 87 F HA 0.387 4.914 4.527 0.000 0.000 0.342 87 F C -0.133 175.444 175.800 -0.371 0.000 1.121 87 F CA -0.692 57.068 58.000 -0.401 0.000 0.997 87 F CB 1.480 40.107 39.000 -0.622 0.000 1.130 87 F HN 0.418 nan 8.300 nan 0.000 0.454 88 H N 2.739 121.871 119.070 0.103 0.000 2.472 88 H HA 0.326 4.883 4.556 0.000 0.000 0.338 88 H C 0.870 176.078 175.328 -0.200 0.000 1.133 88 H CA -0.801 55.082 56.048 -0.275 0.000 1.216 88 H CB 1.507 30.657 29.762 -1.021 0.000 1.497 88 H HN 0.512 nan 8.280 nan 0.000 0.500 89 M N 1.440 121.005 119.600 -0.058 0.000 2.229 89 M HA -0.125 4.355 4.480 0.001 0.000 0.264 89 M C 1.508 177.783 176.300 -0.041 0.000 1.063 89 M CA 1.317 56.618 55.300 0.002 0.000 1.114 89 M CB -0.767 31.870 32.600 0.063 0.000 1.387 89 M HN 0.773 nan 8.290 nan 0.000 0.420 90 Y N 0.026 120.377 120.300 0.086 0.000 2.497 90 Y HA 0.036 4.586 4.550 0.000 0.000 0.292 90 Y C 1.656 177.525 175.900 -0.052 0.000 1.137 90 Y CA 0.395 58.492 58.100 -0.004 0.000 1.285 90 Y CB -1.268 37.164 38.460 -0.046 0.000 0.991 90 Y HN 0.157 nan 8.280 nan 0.000 0.556 91 E N 0.639 120.755 120.200 -0.140 0.000 2.482 91 E HA 0.098 4.449 4.350 0.001 0.000 0.196 91 E C 1.742 178.121 176.600 -0.368 0.000 1.047 91 E CA 0.811 57.089 56.400 -0.203 0.000 0.869 91 E CB -0.125 29.380 29.700 -0.326 0.000 0.836 91 E HN 0.735 nan 8.360 nan 0.000 0.520 92 G N 0.598 109.238 108.800 -0.267 0.000 2.179 92 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 92 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 92 G C -0.124 174.647 174.900 -0.216 0.000 0.990 92 G CA -0.204 44.766 45.100 -0.217 0.000 0.646 92 G HN 0.141 nan 8.290 nan 0.000 0.517 93 Y N 2.480 122.754 120.300 -0.044 0.000 2.480 93 Y HA 0.424 4.975 4.550 0.000 0.000 0.338 93 Y C 1.558 177.408 175.900 -0.084 0.000 1.220 93 Y CA -0.129 57.923 58.100 -0.080 0.000 1.430 93 Y CB 0.608 39.007 38.460 -0.102 0.000 1.311 93 Y HN 0.420 nan 8.280 nan 0.000 0.575 94 S N 1.493 117.238 115.700 0.075 0.000 2.600 94 S HA 0.081 4.551 4.470 0.001 0.000 0.265 94 S C 0.995 175.575 174.600 -0.032 0.000 1.325 94 S CA -0.730 57.469 58.200 -0.002 0.000 1.002 94 S CB 0.690 63.870 63.200 -0.033 0.000 0.921 94 S HN 0.692 nan 8.310 nan 0.000 0.554 95 N N 1.640 120.314 118.700 -0.043 0.000 2.094 95 N HA -0.142 4.598 4.740 0.001 0.000 0.191 95 N C 1.155 176.598 175.510 -0.112 0.000 1.023 95 N CA 1.654 54.666 53.050 -0.063 0.000 0.857 95 N CB -0.697 37.756 38.487 -0.056 0.000 1.013 95 N HN 0.681 nan 8.380 nan 0.000 0.426 96 D N 0.010 120.340 120.400 -0.118 0.000 2.117 96 D HA -0.069 4.571 4.640 0.001 0.000 0.197 96 D C 1.567 177.734 176.300 -0.222 0.000 0.987 96 D CA 1.092 54.999 54.000 -0.155 0.000 0.829 96 D CB -0.212 40.514 40.800 -0.124 0.000 0.961 96 D HN 0.258 nan 8.370 nan 0.000 0.460 97 T N 0.773 115.185 114.554 -0.237 0.000 2.708 97 T HA -0.091 4.259 4.350 0.001 0.000 0.266 97 T C 2.266 176.671 174.700 -0.490 0.000 1.037 97 T CA 0.699 62.559 62.100 -0.399 0.000 1.146 97 T CB -0.229 68.412 68.868 -0.378 0.000 0.865 97 T HN -0.024 nan 8.240 nan 0.000 0.435 98 V N 1.525 121.249 119.914 -0.316 0.000 2.515 98 V HA -0.083 4.038 4.120 0.001 0.000 0.250 98 V C 2.806 178.752 176.094 -0.246 0.000 1.058 98 V CA 1.474 63.621 62.300 -0.254 0.000 1.064 98 V CB -1.084 30.668 31.823 -0.119 0.000 0.675 98 V HN 0.511 nan 8.190 nan 0.000 0.461 99 A N -0.149 122.528 122.820 -0.239 0.000 1.929 99 A HA -0.128 4.192 4.320 0.001 0.000 0.216 99 A C 2.155 179.567 177.584 -0.287 0.000 1.176 99 A CA 1.687 53.580 52.037 -0.240 0.000 0.628 99 A CB -0.463 18.396 19.000 -0.234 0.000 0.816 99 A HN 0.465 nan 8.150 nan 0.000 0.444 100 L N 0.470 121.496 121.223 -0.327 0.000 1.971 100 L HA -0.119 4.221 4.340 0.001 0.000 0.215 100 L C -0.730 175.973 176.870 -0.277 0.000 1.072 100 L CA 2.543 57.190 54.840 -0.321 0.000 0.758 100 L CB -1.004 40.843 42.059 -0.354 0.000 0.889 100 L HN 0.184 nan 8.230 nan 0.000 0.433 101 P HA -0.198 nan 4.420 nan 0.000 0.216 101 P C 1.832 179.096 177.300 -0.060 0.000 1.150 101 P CA 1.580 64.561 63.100 -0.198 0.000 0.843 101 P CB -0.216 31.316 31.700 -0.280 0.000 0.787 102 I N -0.868 119.632 120.570 -0.116 0.000 2.252 102 I HA -0.139 4.031 4.170 0.001 0.000 0.245 102 I C 2.276 178.342 176.117 -0.086 0.000 1.102 102 I CA 1.470 62.720 61.300 -0.083 0.000 1.385 102 I CB -1.307 36.630 38.000 -0.105 0.000 1.064 102 I HN 0.015 nan 8.210 nan 0.000 0.414 103 R N 0.244 120.633 120.500 -0.185 0.000 2.115 103 R HA -0.049 4.291 4.340 0.001 0.000 0.230 103 R C 2.383 178.676 176.300 -0.012 0.000 1.111 103 R CA 0.730 56.683 56.100 -0.245 0.000 0.976 103 R CB -0.242 29.613 30.300 -0.741 0.000 0.870 103 R HN 0.189 nan 8.270 nan 0.000 0.445 104 V N 1.379 121.296 119.914 0.005 0.000 2.295 104 V HA -0.275 3.845 4.120 0.001 0.000 0.246 104 V C 2.341 178.508 176.094 0.122 0.000 1.049 104 V CA 1.745 64.103 62.300 0.096 0.000 1.024 104 V CB -0.343 31.573 31.823 0.156 0.000 0.648 104 V HN 0.314 nan 8.190 nan 0.000 0.447 105 M N -0.393 119.268 119.600 0.103 0.000 2.082 105 M HA -0.273 4.207 4.480 0.001 0.000 0.258 105 M C 2.318 178.675 176.300 0.096 0.000 1.069 105 M CA 2.249 57.607 55.300 0.097 0.000 1.102 105 M CB -0.483 32.152 32.600 0.057 0.000 1.336 105 M HN 0.215 nan 8.290 nan 0.000 0.404 106 K N 1.121 121.577 120.400 0.093 0.000 2.009 106 K HA -0.123 4.198 4.320 0.001 0.000 0.210 106 K C 1.528 178.204 176.600 0.126 0.000 1.049 106 K CA 1.726 58.083 56.287 0.116 0.000 0.929 106 K CB -0.642 31.960 32.500 0.170 0.000 0.714 106 K HN 0.354 nan 8.250 nan 0.000 0.440 107 L N 0.389 121.702 121.223 0.150 0.000 2.201 107 L HA -0.065 4.276 4.340 0.001 0.000 0.212 107 L C 2.174 179.112 176.870 0.112 0.000 1.105 107 L CA 0.634 55.547 54.840 0.122 0.000 0.775 107 L CB -0.382 41.745 42.059 0.114 0.000 0.913 107 L HN 0.162 nan 8.230 nan 0.000 0.440 108 L N -0.214 121.085 121.223 0.127 0.000 2.376 108 L HA -0.017 4.323 4.340 0.001 0.000 0.219 108 L C 1.540 178.480 176.870 0.117 0.000 1.133 108 L CA 0.981 55.905 54.840 0.140 0.000 0.816 108 L CB -0.412 41.768 42.059 0.202 0.000 0.933 108 L HN 0.540 nan 8.230 nan 0.000 0.449 109 G N -0.998 107.860 108.800 0.096 0.000 2.205 109 G HA2 -0.195 3.765 3.960 0.001 0.000 0.180 109 G HA3 -0.195 3.765 3.960 0.001 0.000 0.180 109 G C 0.148 175.086 174.900 0.063 0.000 1.004 109 G CA -0.277 44.868 45.100 0.074 0.000 0.670 109 G HN -0.002 nan 8.290 nan 0.000 0.496 110 V N 1.710 121.665 119.914 0.068 0.000 2.599 110 V HA 0.269 4.390 4.120 0.001 0.000 0.300 110 V C 1.274 177.387 176.094 0.033 0.000 1.034 110 V CA 0.743 63.071 62.300 0.047 0.000 1.115 110 V CB 1.387 33.235 31.823 0.042 0.000 0.934 110 V HN 0.271 nan 8.190 nan 0.000 0.485 111 K N 4.122 124.533 120.400 0.019 0.000 2.399 111 K HA 0.447 4.768 4.320 0.001 0.000 0.196 111 K C 0.024 176.623 176.600 -0.002 0.000 1.117 111 K CA 0.516 56.808 56.287 0.009 0.000 0.965 111 K CB 0.894 33.396 32.500 0.004 0.000 0.983 111 K HN 0.520 nan 8.250 nan 0.000 0.531 112 I N 1.781 122.348 120.570 -0.006 0.000 2.533 112 I HA 0.238 4.409 4.170 0.001 0.000 0.290 112 I C -1.370 174.741 176.117 -0.009 0.000 1.056 112 I CA -1.236 60.055 61.300 -0.015 0.000 1.057 112 I CB 2.385 40.365 38.000 -0.034 0.000 1.240 112 I HN -0.189 nan 8.210 nan 0.000 0.423 113 L N 7.567 128.787 121.223 -0.005 0.000 2.313 113 L HA 0.602 4.943 4.340 0.001 0.000 0.283 113 L C -0.933 175.949 176.870 0.020 0.000 1.013 113 L CA -0.132 54.709 54.840 0.003 0.000 0.816 113 L CB 1.325 43.379 42.059 -0.008 0.000 1.236 113 L HN 0.514 nan 8.230 nan 0.000 0.419 114 M N 6.667 126.288 119.600 0.035 0.000 2.125 114 M HA 0.501 4.981 4.480 0.001 0.000 0.321 114 M C -0.957 175.426 176.300 0.138 0.000 0.983 114 M CA -0.726 54.611 55.300 0.060 0.000 0.934 114 M CB 1.853 34.428 32.600 -0.043 0.000 1.542 114 M HN 0.458 nan 8.290 nan 0.000 0.424 115 V N 3.114 123.073 119.914 0.075 0.000 2.604 115 V HA 0.879 4.999 4.120 0.001 0.000 0.305 115 V C -0.510 175.640 176.094 0.093 0.000 1.043 115 V CA -0.195 62.154 62.300 0.080 0.000 0.888 115 V CB 2.144 33.962 31.823 -0.009 0.000 0.995 115 V HN 0.935 nan 8.190 nan 0.000 0.429 116 S N 4.378 120.141 115.700 0.105 0.000 2.607 116 S HA 0.883 5.353 4.470 0.001 0.000 0.303 116 S C -0.711 173.920 174.600 0.053 0.000 1.086 116 S CA -0.522 57.724 58.200 0.078 0.000 0.995 116 S CB 1.830 65.030 63.200 0.000 0.000 1.084 116 S HN 1.574 nan 8.310 nan 0.000 0.507 117 N N -0.481 118.270 118.700 0.085 0.000 2.927 117 N HA 0.650 5.390 4.740 0.001 0.000 0.248 117 N C -1.473 174.139 175.510 0.169 0.000 1.443 117 N CA -0.815 52.312 53.050 0.128 0.000 0.870 117 N CB 1.060 39.623 38.487 0.126 0.000 1.444 117 N HN 0.937 nan 8.380 nan 0.000 0.519 118 A N -0.361 122.573 122.820 0.190 0.000 2.312 118 A HA 0.946 5.266 4.320 0.001 0.000 0.326 118 A C -0.470 177.234 177.584 0.201 0.000 1.172 118 A CA -0.081 52.061 52.037 0.174 0.000 0.821 118 A CB 0.412 19.500 19.000 0.146 0.000 1.166 118 A HN 1.207 nan 8.150 nan 0.000 0.493 119 A N 0.890 123.806 122.820 0.160 0.000 2.594 119 A HA 0.829 5.149 4.320 0.001 0.000 0.291 119 A C 0.062 177.685 177.584 0.065 0.000 1.105 119 A CA -0.103 52.016 52.037 0.136 0.000 0.694 119 A CB 1.066 20.168 19.000 0.170 0.000 1.291 119 A HN 1.881 nan 8.150 nan 0.000 0.410 120 G N -0.411 108.406 108.800 0.027 0.000 2.377 120 G HA2 0.533 4.494 3.960 0.001 0.000 0.299 120 G HA3 0.533 4.494 3.960 0.001 0.000 0.299 120 G C 0.249 175.132 174.900 -0.028 0.000 1.150 120 G CA 0.135 45.227 45.100 -0.012 0.000 0.847 120 G HN 1.299 nan 8.290 nan 0.000 0.501 121 G N 0.572 109.348 108.800 -0.040 0.000 2.320 121 G HA2 0.433 4.393 3.960 0.001 0.000 0.300 121 G HA3 0.433 4.393 3.960 0.001 0.000 0.300 121 G C 0.720 175.590 174.900 -0.051 0.000 1.126 121 G CA -0.522 44.548 45.100 -0.050 0.000 0.896 121 G HN 0.504 nan 8.290 nan 0.000 0.436 122 L N 2.377 123.572 121.223 -0.048 0.000 2.200 122 L HA 0.130 4.470 4.340 0.001 0.000 0.200 122 L C 1.583 178.431 176.870 -0.037 0.000 1.072 122 L CA -0.206 54.610 54.840 -0.040 0.000 0.787 122 L CB -0.213 41.825 42.059 -0.036 0.000 0.957 122 L HN 0.466 nan 8.230 nan 0.000 0.459 123 N N 1.558 120.234 118.700 -0.040 0.000 2.359 123 N HA -0.126 4.614 4.740 0.001 0.000 0.261 123 N C 0.674 176.156 175.510 -0.046 0.000 1.267 123 N CA 0.296 53.323 53.050 -0.038 0.000 0.864 123 N CB 0.754 39.213 38.487 -0.047 0.000 1.063 123 N HN 0.082 nan 8.380 nan 0.000 0.474 124 R N 1.677 122.160 120.500 -0.029 0.000 2.316 124 R HA -0.043 4.298 4.340 0.001 0.000 0.202 124 R C 1.473 177.758 176.300 -0.025 0.000 1.029 124 R CA 0.551 56.635 56.100 -0.026 0.000 1.018 124 R CB -0.513 29.778 30.300 -0.015 0.000 0.888 124 R HN 0.695 nan 8.270 nan 0.000 0.471 125 S N -0.664 115.020 115.700 -0.026 0.000 2.575 125 S HA 0.153 4.623 4.470 0.001 0.000 0.215 125 S C 0.880 175.452 174.600 -0.046 0.000 0.966 125 S CA -0.337 57.858 58.200 -0.009 0.000 0.911 125 S CB 0.001 63.220 63.200 0.032 0.000 0.780 125 S HN 0.063 nan 8.310 nan 0.000 0.514 126 L N 1.744 122.897 121.223 -0.116 0.000 2.395 126 L HA 0.448 4.789 4.340 0.001 0.000 0.269 126 L C 0.333 177.145 176.870 -0.098 0.000 1.133 126 L CA -0.299 54.424 54.840 -0.194 0.000 0.812 126 L CB 0.813 42.744 42.059 -0.213 0.000 1.125 126 L HN 0.117 nan 8.230 nan 0.000 0.452 127 K N 1.735 122.088 120.400 -0.079 0.000 2.221 127 K HA 0.424 4.745 4.320 0.001 0.000 0.243 127 K C -0.917 175.642 176.600 -0.069 0.000 0.968 127 K CA -1.180 55.077 56.287 -0.050 0.000 0.846 127 K CB 2.096 34.585 32.500 -0.019 0.000 1.141 127 K HN 0.229 nan 8.250 nan 0.000 0.434 128 L N 1.524 122.708 121.223 -0.065 0.000 2.601 128 L HA 0.015 4.356 4.340 0.001 0.000 0.277 128 L C 1.067 177.877 176.870 -0.100 0.000 1.219 128 L CA 2.040 56.835 54.840 -0.075 0.000 0.915 128 L CB -0.117 41.902 42.059 -0.066 0.000 1.160 128 L HN 0.981 nan 8.230 nan 0.000 0.494 129 G N 2.136 110.859 108.800 -0.128 0.000 2.175 129 G HA2 -0.240 3.721 3.960 0.001 0.000 0.244 129 G HA3 -0.240 3.721 3.960 0.001 0.000 0.244 129 G C 0.183 174.864 174.900 -0.364 0.000 0.982 129 G CA 0.094 45.067 45.100 -0.212 0.000 0.641 129 G HN 0.635 nan 8.290 nan 0.000 0.527 130 D N -0.142 120.119 120.400 -0.232 0.000 2.357 130 D HA 0.537 5.177 4.640 0.001 0.000 0.242 130 D C 0.445 176.623 176.300 -0.203 0.000 1.153 130 D CA 0.195 54.084 54.000 -0.185 0.000 0.918 130 D CB 0.312 41.111 40.800 -0.003 0.000 1.181 130 D HN 0.170 nan 8.370 nan 0.000 0.435 131 F N 0.125 120.217 119.950 0.236 0.000 2.420 131 F HA 0.375 4.902 4.527 0.000 0.000 0.342 131 F C 0.215 176.209 175.800 0.323 0.000 1.113 131 F CA -0.943 57.237 58.000 0.301 0.000 1.059 131 F CB 1.367 40.618 39.000 0.419 0.000 1.128 131 F HN -0.137 nan 8.300 nan 0.000 0.475 132 V N 5.414 125.593 119.914 0.442 0.000 2.326 132 V HA 0.302 4.422 4.120 0.001 0.000 0.281 132 V C 0.158 176.399 176.094 0.246 0.000 1.015 132 V CA -0.773 61.714 62.300 0.311 0.000 0.823 132 V CB 1.144 33.073 31.823 0.176 0.000 1.009 132 V HN 0.570 nan 8.190 nan 0.000 0.436 133 I N 5.219 125.942 120.570 0.255 0.000 2.556 133 I HA 0.094 4.264 4.170 0.001 0.000 0.284 133 I C -0.160 175.937 176.117 -0.034 0.000 1.114 133 I CA -0.245 61.109 61.300 0.091 0.000 1.418 133 I CB 0.791 38.926 38.000 0.226 0.000 1.394 133 I HN 0.356 nan 8.210 nan 0.000 0.552 134 L N 7.828 128.913 121.223 -0.229 0.000 2.361 134 L HA 0.091 4.431 4.340 0.001 0.000 0.278 134 L C 1.309 177.926 176.870 -0.422 0.000 1.113 134 L CA 0.467 55.053 54.840 -0.423 0.000 0.849 134 L CB 0.456 42.016 42.059 -0.832 0.000 1.155 134 L HN 0.590 nan 8.230 nan 0.000 0.452 135 K N 0.054 120.312 120.400 -0.236 0.000 2.353 135 K HA 0.307 4.628 4.320 0.001 0.000 0.195 135 K C -0.126 176.452 176.600 -0.036 0.000 1.031 135 K CA -0.106 56.140 56.287 -0.069 0.000 1.079 135 K CB 0.720 33.238 32.500 0.030 0.000 0.857 135 K HN 0.461 nan 8.250 nan 0.000 0.535 136 D N 0.105 120.384 120.400 -0.202 0.000 2.710 136 D HA 0.183 4.823 4.640 0.001 0.000 0.276 136 D C -1.682 174.614 176.300 -0.006 0.000 1.267 136 D CA -0.577 53.406 54.000 -0.028 0.000 0.772 136 D CB 1.279 42.096 40.800 0.028 0.000 1.299 136 D HN 0.318 nan 8.370 nan 0.000 0.421 137 H N -0.845 118.330 119.070 0.174 0.000 2.985 137 H HA 0.662 5.218 4.556 0.000 0.000 0.360 137 H C -0.896 174.543 175.328 0.184 0.000 1.221 137 H CA -1.004 55.157 56.048 0.188 0.000 1.121 137 H CB 1.443 31.355 29.762 0.250 0.000 1.854 137 H HN 0.234 nan 8.280 nan 0.000 0.551 138 I N 2.535 123.362 120.570 0.429 0.000 2.411 138 I HA 0.094 4.264 4.170 0.001 0.000 0.284 138 I C -1.009 175.317 176.117 0.348 0.000 1.012 138 I CA -0.613 60.891 61.300 0.340 0.000 1.119 138 I CB 1.656 39.771 38.000 0.192 0.000 1.261 138 I HN 0.587 nan 8.210 nan 0.000 0.448 139 Y N 7.100 127.518 120.300 0.197 0.000 2.714 139 Y HA 0.264 4.814 4.550 0.001 0.000 0.333 139 Y C 1.030 176.968 175.900 0.063 0.000 1.220 139 Y CA -0.649 57.489 58.100 0.064 0.000 1.513 139 Y CB 0.582 39.057 38.460 0.026 0.000 1.435 139 Y HN 0.662 nan 8.280 nan 0.000 0.489 140 L N 4.983 126.316 121.223 0.182 0.000 2.012 140 L HA -0.177 4.164 4.340 0.001 0.000 0.210 140 L C -0.691 176.141 176.870 -0.062 0.000 1.073 140 L CA 1.207 56.078 54.840 0.051 0.000 0.748 140 L CB -1.681 40.411 42.059 0.054 0.000 0.891 140 L HN 0.463 nan 8.230 nan 0.000 0.431 141 P HA -0.145 nan 4.420 nan 0.000 0.216 141 P C 1.548 178.572 177.300 -0.459 0.000 1.150 141 P CA 1.726 64.708 63.100 -0.197 0.000 0.837 141 P CB -0.196 31.454 31.700 -0.084 0.000 0.786 142 G N -0.370 107.807 108.800 -1.038 0.000 2.408 142 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 142 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 142 G C 1.466 176.155 174.900 -0.352 0.000 1.150 142 G CA 0.385 44.881 45.100 -1.007 0.000 0.776 142 G HN 0.228 nan 8.290 nan 0.000 0.542 143 L N 0.538 121.635 121.223 -0.211 0.000 2.201 143 L HA 0.066 4.406 4.340 0.001 0.000 0.212 143 L C 2.601 179.429 176.870 -0.071 0.000 1.105 143 L CA 0.826 55.622 54.840 -0.072 0.000 0.775 143 L CB -0.158 41.892 42.059 -0.014 0.000 0.913 143 L HN 0.324 nan 8.230 nan 0.000 0.440 144 G N -1.374 107.366 108.800 -0.100 0.000 3.448 144 G HA2 0.253 4.213 3.960 0.001 0.000 0.261 144 G HA3 0.253 4.213 3.960 0.001 0.000 0.261 144 G C 0.683 175.541 174.900 -0.071 0.000 1.173 144 G CA -0.296 44.763 45.100 -0.068 0.000 0.835 144 G HN 0.187 nan 8.290 nan 0.000 0.534 145 L N -0.566 120.605 121.223 -0.086 0.000 4.885 145 L HA -0.124 4.217 4.340 0.001 0.000 0.404 145 L C 0.291 177.112 176.870 -0.082 0.000 0.970 145 L CA 0.271 55.070 54.840 -0.069 0.000 1.426 145 L CB -1.756 40.279 42.059 -0.040 0.000 1.934 145 L HN 0.344 nan 8.230 nan 0.000 0.613 146 N N 0.172 118.796 118.700 -0.127 0.000 2.458 146 N HA 0.147 4.887 4.740 0.001 0.000 0.274 146 N C 0.303 175.710 175.510 -0.172 0.000 1.242 146 N CA -0.139 52.842 53.050 -0.114 0.000 0.904 146 N CB 0.165 38.603 38.487 -0.081 0.000 1.206 146 N HN 0.371 nan 8.380 nan 0.000 0.510 147 N N 1.548 120.128 118.700 -0.201 0.000 2.492 147 N HA 0.019 4.759 4.740 0.001 0.000 0.262 147 N C 1.262 176.779 175.510 0.011 0.000 1.202 147 N CA -0.070 52.884 53.050 -0.159 0.000 0.926 147 N CB 1.102 39.538 38.487 -0.086 0.000 1.078 147 N HN 0.196 nan 8.380 nan 0.000 0.454 148 I N 3.770 124.422 120.570 0.137 0.000 2.423 148 I HA -0.232 3.938 4.170 0.001 0.000 0.254 148 I C 1.395 177.490 176.117 -0.036 0.000 1.151 148 I CA 1.138 62.466 61.300 0.047 0.000 1.421 148 I CB 0.233 38.262 38.000 0.049 0.000 1.079 148 I HN 0.597 nan 8.210 nan 0.000 0.431 149 L N 0.301 121.499 121.223 -0.042 0.000 2.599 149 L HA 0.072 4.413 4.340 0.001 0.000 0.230 149 L C 0.648 177.464 176.870 -0.090 0.000 1.141 149 L CA -0.401 54.368 54.840 -0.119 0.000 0.877 149 L CB -0.208 41.751 42.059 -0.166 0.000 1.009 149 L HN -0.068 nan 8.230 nan 0.000 0.447 150 V N 1.098 120.979 119.914 -0.055 0.000 2.694 150 V HA 0.376 4.497 4.120 0.001 0.000 0.306 150 V C 0.891 176.953 176.094 -0.054 0.000 1.054 150 V CA 0.787 63.058 62.300 -0.047 0.000 1.161 150 V CB 0.019 31.819 31.823 -0.037 0.000 0.916 150 V HN 0.557 nan 8.190 nan 0.000 0.490 151 G N 5.854 114.625 108.800 -0.049 0.000 2.462 151 G HA2 0.002 3.963 3.960 0.001 0.000 0.685 151 G HA3 0.002 3.963 3.960 0.001 0.000 0.685 151 G C -2.985 171.882 174.900 -0.054 0.000 1.295 151 G CA -0.987 44.085 45.100 -0.047 0.000 0.941 151 G HN 0.692 nan 8.290 nan 0.000 0.554 152 P HA 0.183 nan 4.420 nan 0.000 0.261 152 P C 0.076 177.351 177.300 -0.042 0.000 1.173 152 P CA 0.069 63.146 63.100 -0.038 0.000 0.760 152 P CB 0.298 31.985 31.700 -0.022 0.000 0.783 153 N N 2.796 121.467 118.700 -0.047 0.000 2.497 153 N HA -0.006 4.734 4.740 0.001 0.000 0.268 153 N C -0.286 175.251 175.510 0.045 0.000 1.171 153 N CA -0.036 53.004 53.050 -0.018 0.000 0.948 153 N CB 0.241 38.707 38.487 -0.035 0.000 1.069 153 N HN 0.153 nan 8.380 nan 0.000 0.460 154 Q N 2.795 122.666 119.800 0.118 0.000 2.423 154 Q HA 0.061 4.401 4.340 0.001 0.000 0.235 154 Q C 0.387 176.507 176.000 0.201 0.000 1.100 154 Q CA -0.139 55.776 55.803 0.186 0.000 0.908 154 Q CB 0.789 29.715 28.738 0.313 0.000 1.312 154 Q HN 0.669 nan 8.270 nan 0.000 0.497 155 E N 1.493 121.741 120.200 0.079 0.000 2.209 155 E HA -0.168 4.182 4.350 0.001 0.000 0.196 155 E C 1.388 177.963 176.600 -0.042 0.000 0.993 155 E CA 1.128 57.541 56.400 0.021 0.000 0.819 155 E CB 0.105 29.799 29.700 -0.009 0.000 0.745 155 E HN 0.606 nan 8.360 nan 0.000 0.477 156 A N 0.010 122.766 122.820 -0.107 0.000 2.070 156 A HA -0.117 4.203 4.320 0.001 0.000 0.220 156 A C 1.724 179.047 177.584 -0.434 0.000 1.159 156 A CA 0.962 52.816 52.037 -0.304 0.000 0.656 156 A CB -0.443 18.292 19.000 -0.442 0.000 0.800 156 A HN 0.137 nan 8.150 nan 0.000 0.453 157 F N -1.337 118.603 119.950 -0.017 0.000 2.437 157 F HA 0.422 4.949 4.527 0.000 0.000 0.288 157 F C 1.508 177.162 175.800 -0.244 0.000 1.085 157 F CA 0.756 58.729 58.000 -0.044 0.000 1.430 157 F CB 0.049 39.093 39.000 0.074 0.000 1.120 157 F HN 0.362 nan 8.300 nan 0.000 0.556 158 G N -1.245 107.419 108.800 -0.226 0.000 2.428 158 G HA2 0.357 4.317 3.960 0.001 0.000 0.304 158 G HA3 0.357 4.317 3.960 0.001 0.000 0.304 158 G C -1.368 173.349 174.900 -0.304 0.000 1.303 158 G CA -0.521 44.208 45.100 -0.618 0.000 0.825 158 G HN -0.129 nan 8.290 nan 0.000 0.484 159 T N -1.141 113.283 114.554 -0.216 0.000 2.902 159 T HA 0.420 4.770 4.350 0.001 0.000 0.280 159 T C 1.682 176.431 174.700 0.081 0.000 0.992 159 T CA -0.034 62.057 62.100 -0.015 0.000 1.015 159 T CB 1.391 70.263 68.868 0.008 0.000 1.044 159 T HN 0.665 nan 8.240 nan 0.000 0.520 160 R N 1.489 121.948 120.500 -0.068 0.000 2.081 160 R HA 0.071 4.411 4.340 0.001 0.000 0.235 160 R C -0.129 175.884 176.300 -0.478 0.000 1.131 160 R CA 1.701 57.589 56.100 -0.353 0.000 0.960 160 R CB -0.333 29.578 30.300 -0.649 0.000 0.856 160 R HN 0.544 nan 8.270 nan 0.000 0.436 161 F N 2.247 122.251 119.950 0.090 0.000 2.453 161 F HA 0.433 4.960 4.527 0.001 0.000 0.358 161 F C -2.014 173.838 175.800 0.086 0.000 1.129 161 F CA -3.004 55.043 58.000 0.078 0.000 1.200 161 F CB 0.970 40.002 39.000 0.053 0.000 1.431 161 F HN -0.018 nan 8.300 nan 0.000 0.503 162 P HA 0.320 nan 4.420 nan 0.000 0.271 162 P C -0.426 176.967 177.300 0.154 0.000 1.216 162 P CA -0.249 62.963 63.100 0.186 0.000 0.776 162 P CB 1.057 32.886 31.700 0.216 0.000 0.881 163 A N 2.726 125.609 122.820 0.106 0.000 2.304 163 A HA 0.437 4.757 4.320 0.001 0.000 0.301 163 A C 0.401 178.017 177.584 0.053 0.000 1.132 163 A CA -0.606 51.477 52.037 0.077 0.000 0.819 163 A CB 0.105 19.137 19.000 0.054 0.000 1.094 163 A HN 0.610 nan 8.150 nan 0.000 0.492 164 L N 2.138 123.383 121.223 0.038 0.000 3.062 164 L HA 0.152 4.493 4.340 0.001 0.000 0.255 164 L C 0.815 177.667 176.870 -0.030 0.000 1.274 164 L CA -0.077 54.760 54.840 -0.005 0.000 1.047 164 L CB 0.029 42.085 42.059 -0.006 0.000 1.402 164 L HN 0.763 nan 8.230 nan 0.000 0.550 165 S N -1.303 114.393 115.700 -0.008 0.000 2.545 165 S HA 0.172 4.642 4.470 0.001 0.000 0.275 165 S C 0.861 175.454 174.600 -0.011 0.000 1.299 165 S CA -0.387 57.810 58.200 -0.003 0.000 1.048 165 S CB 1.017 64.223 63.200 0.009 0.000 0.938 165 S HN 0.482 nan 8.310 nan 0.000 0.496 166 N N 1.102 119.802 118.700 0.001 0.000 2.721 166 N HA -0.237 4.503 4.740 0.001 0.000 0.249 166 N C 0.928 176.413 175.510 -0.042 0.000 1.072 166 N CA 0.930 53.983 53.050 0.005 0.000 0.710 166 N CB -1.334 37.157 38.487 0.007 0.000 0.993 166 N HN 0.898 nan 8.380 nan 0.000 0.547 167 A N -0.906 121.850 122.820 -0.107 0.000 1.940 167 A HA -0.090 4.231 4.320 0.001 0.000 0.219 167 A C 0.612 177.925 177.584 -0.452 0.000 1.176 167 A CA 1.315 53.171 52.037 -0.301 0.000 0.631 167 A CB -0.293 18.449 19.000 -0.429 0.000 0.814 167 A HN 0.459 nan 8.150 nan 0.000 0.446 168 Y N 1.130 121.424 120.300 -0.011 0.000 2.880 168 Y HA 0.212 4.762 4.550 0.000 0.000 0.329 168 Y C 0.202 176.121 175.900 0.032 0.000 1.156 168 Y CA -1.304 56.800 58.100 0.006 0.000 1.348 168 Y CB 0.070 38.527 38.460 -0.004 0.000 1.280 168 Y HN 0.277 nan 8.280 nan 0.000 0.516 169 D N 3.542 123.994 120.400 0.086 0.000 2.793 169 D HA -0.141 4.499 4.640 0.001 0.000 0.230 169 D C 1.288 177.642 176.300 0.091 0.000 1.139 169 D CA 0.371 54.408 54.000 0.062 0.000 0.838 169 D CB 0.831 41.650 40.800 0.031 0.000 1.149 169 D HN 0.752 nan 8.370 nan 0.000 0.526 170 R N 3.149 123.691 120.500 0.069 0.000 2.189 170 R HA -0.105 4.235 4.340 0.001 0.000 0.218 170 R C 0.793 177.121 176.300 0.046 0.000 1.074 170 R CA 0.726 56.868 56.100 0.070 0.000 0.991 170 R CB 0.088 30.422 30.300 0.056 0.000 0.883 170 R HN 0.287 nan 8.270 nan 0.000 0.457 171 D N 1.487 121.901 120.400 0.023 0.000 2.149 171 D HA -0.057 4.584 4.640 0.001 0.000 0.201 171 D C 2.100 178.384 176.300 -0.028 0.000 0.972 171 D CA 0.981 54.980 54.000 -0.002 0.000 0.835 171 D CB -0.058 40.734 40.800 -0.013 0.000 0.966 171 D HN 0.250 nan 8.370 nan 0.000 0.476 172 L N 0.402 121.607 121.223 -0.029 0.000 2.093 172 L HA -0.097 4.244 4.340 0.001 0.000 0.208 172 L C 2.547 179.346 176.870 -0.118 0.000 1.085 172 L CA 0.959 55.729 54.840 -0.117 0.000 0.755 172 L CB -0.223 41.785 42.059 -0.086 0.000 0.904 172 L HN -0.072 nan 8.230 nan 0.000 0.435 173 R N 0.137 120.680 120.500 0.072 0.000 2.066 173 R HA -0.164 4.176 4.340 0.001 0.000 0.232 173 R C 2.362 178.715 176.300 0.088 0.000 1.131 173 R CA 1.230 57.431 56.100 0.167 0.000 0.955 173 R CB -0.261 30.158 30.300 0.199 0.000 0.851 173 R HN 0.235 nan 8.270 nan 0.000 0.432 174 K N 0.920 121.347 120.400 0.045 0.000 2.063 174 K HA -0.181 4.139 4.320 0.001 0.000 0.208 174 K C 2.066 178.665 176.600 -0.002 0.000 1.048 174 K CA 1.272 57.575 56.287 0.027 0.000 0.928 174 K CB -0.119 32.389 32.500 0.014 0.000 0.713 174 K HN 0.043 nan 8.250 nan 0.000 0.442 175 L N 0.985 122.177 121.223 -0.051 0.000 2.046 175 L HA -0.072 4.268 4.340 0.001 0.000 0.208 175 L C 2.202 179.025 176.870 -0.079 0.000 1.077 175 L CA 2.054 56.844 54.840 -0.083 0.000 0.747 175 L CB -0.695 41.278 42.059 -0.142 0.000 0.896 175 L HN 0.212 nan 8.230 nan 0.000 0.432 176 A N -1.046 121.686 122.820 -0.146 0.000 1.902 176 A HA -0.137 4.184 4.320 0.001 0.000 0.217 176 A C 2.256 180.034 177.584 0.324 0.000 1.181 176 A CA 1.954 53.958 52.037 -0.055 0.000 0.623 176 A CB -1.116 17.698 19.000 -0.309 0.000 0.818 176 A HN 0.310 nan 8.150 nan 0.000 0.443 177 V N -0.209 119.829 119.914 0.206 0.000 2.343 177 V HA -0.333 3.788 4.120 0.001 0.000 0.247 177 V C 2.648 178.757 176.094 0.025 0.000 1.051 177 V CA 2.352 64.736 62.300 0.140 0.000 1.036 177 V CB -0.900 30.982 31.823 0.098 0.000 0.654 177 V HN 0.646 nan 8.190 nan 0.000 0.451 178 Q N -0.752 119.059 119.800 0.017 0.000 2.119 178 Q HA -0.142 4.199 4.340 0.001 0.000 0.201 178 Q C 2.298 178.274 176.000 -0.040 0.000 0.972 178 Q CA 1.614 57.404 55.803 -0.021 0.000 0.847 178 Q CB -0.163 28.565 28.738 -0.016 0.000 0.903 178 Q HN 0.554 nan 8.270 nan 0.000 0.433 179 V N 0.475 120.398 119.914 0.015 0.000 2.379 179 V HA -0.233 3.887 4.120 0.001 0.000 0.245 179 V C 2.199 178.197 176.094 -0.160 0.000 1.044 179 V CA 1.656 63.975 62.300 0.032 0.000 1.036 179 V CB -0.901 31.030 31.823 0.180 0.000 0.664 179 V HN 0.393 nan 8.190 nan 0.000 0.453 180 A N -0.164 122.451 122.820 -0.340 0.000 1.883 180 A HA -0.288 4.032 4.320 0.001 0.000 0.217 180 A C 2.157 179.214 177.584 -0.880 0.000 1.186 180 A CA 2.245 53.523 52.037 -1.265 0.000 0.624 180 A CB -0.550 17.731 19.000 -1.197 0.000 0.822 180 A HN 0.530 nan 8.150 nan 0.000 0.444 181 E N 0.102 120.050 120.200 -0.421 0.000 2.038 181 E HA -0.185 4.165 4.350 0.001 0.000 0.195 181 E C 1.914 178.395 176.600 -0.198 0.000 1.000 181 E CA 1.828 58.073 56.400 -0.259 0.000 0.803 181 E CB -0.270 29.344 29.700 -0.145 0.000 0.750 181 E HN 0.747 nan 8.360 nan 0.000 0.448 182 E N -0.547 119.561 120.200 -0.154 0.000 2.268 182 E HA -0.104 4.246 4.350 0.001 0.000 0.195 182 E C 0.775 177.335 176.600 -0.066 0.000 0.995 182 E CA 0.923 57.273 56.400 -0.083 0.000 0.836 182 E CB -0.079 29.594 29.700 -0.046 0.000 0.763 182 E HN 0.240 nan 8.360 nan 0.000 0.491 183 N N -0.762 117.866 118.700 -0.120 0.000 2.251 183 N HA 0.137 4.877 4.740 0.001 0.000 0.217 183 N C 0.259 175.812 175.510 0.071 0.000 1.124 183 N CA 0.405 53.464 53.050 0.014 0.000 0.843 183 N CB 1.532 40.114 38.487 0.158 0.000 1.024 183 N HN 0.164 nan 8.380 nan 0.000 0.501 184 G N 1.027 109.801 108.800 -0.044 0.000 2.143 184 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 184 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 184 G C 0.192 175.143 174.900 0.086 0.000 0.991 184 G CA 0.592 45.701 45.100 0.016 0.000 0.689 184 G HN 0.514 nan 8.290 nan 0.000 0.522 185 F N -1.829 118.072 119.950 -0.082 0.000 2.815 185 F HA 0.581 5.108 4.527 0.000 0.000 0.335 185 F C 1.347 177.074 175.800 -0.122 0.000 1.179 185 F CA -0.173 57.772 58.000 -0.091 0.000 1.204 185 F CB -0.127 38.825 39.000 -0.080 0.000 1.050 185 F HN 0.074 nan 8.300 nan 0.000 0.510 186 G N 2.007 110.630 108.800 -0.295 0.000 2.462 186 G HA2 -0.347 3.613 3.960 0.001 0.000 0.220 186 G HA3 -0.347 3.613 3.960 0.001 0.000 0.220 186 G C 1.492 176.314 174.900 -0.130 0.000 1.121 186 G CA 1.182 46.134 45.100 -0.246 0.000 0.758 186 G HN 0.569 nan 8.290 nan 0.000 0.559 187 N N 0.776 119.435 118.700 -0.069 0.000 2.512 187 N HA -0.007 4.734 4.740 0.001 0.000 0.183 187 N C 1.826 177.311 175.510 -0.041 0.000 1.073 187 N CA 0.447 53.461 53.050 -0.060 0.000 0.911 187 N CB -0.284 38.189 38.487 -0.023 0.000 0.964 187 N HN 0.389 nan 8.380 nan 0.000 0.447 188 L N 0.402 121.647 121.223 0.037 0.000 2.567 188 L HA 0.231 4.571 4.340 0.001 0.000 0.225 188 L C 0.175 177.144 176.870 0.165 0.000 1.119 188 L CA -0.021 54.871 54.840 0.088 0.000 0.871 188 L CB 0.323 42.438 42.059 0.094 0.000 1.036 188 L HN -0.091 nan 8.230 nan 0.000 0.459 189 V N 0.516 120.458 119.914 0.047 0.000 2.370 189 V HA 0.325 4.445 4.120 0.001 0.000 0.279 189 V C -0.144 175.926 176.094 -0.039 0.000 1.029 189 V CA -0.549 61.834 62.300 0.139 0.000 0.870 189 V CB 1.045 32.914 31.823 0.077 0.000 0.984 189 V HN 0.174 nan 8.190 nan 0.000 0.451 190 H N 3.406 122.593 119.070 0.195 0.000 2.864 190 H HA 0.626 5.183 4.556 0.001 0.000 0.354 190 H C -1.119 174.307 175.328 0.162 0.000 1.208 190 H CA -0.918 55.215 56.048 0.141 0.000 1.191 190 H CB 2.568 32.395 29.762 0.108 0.000 1.889 190 H HN 0.536 nan 8.280 nan 0.000 0.574 191 Q N 0.144 120.096 119.800 0.252 0.000 2.372 191 Q HA 0.590 4.930 4.340 0.001 0.000 0.273 191 Q C -0.614 175.460 176.000 0.123 0.000 1.078 191 Q CA -0.971 54.933 55.803 0.169 0.000 0.806 191 Q CB 3.410 32.229 28.738 0.134 0.000 1.332 191 Q HN 0.901 nan 8.270 nan 0.000 0.435 192 G N 0.014 108.859 108.800 0.074 0.000 2.548 192 G HA2 0.455 4.415 3.960 0.001 0.000 0.301 192 G HA3 0.455 4.415 3.960 0.001 0.000 0.301 192 G C -1.657 173.254 174.900 0.019 0.000 1.349 192 G CA -0.507 44.624 45.100 0.052 0.000 0.792 192 G HN 0.331 nan 8.290 nan 0.000 0.481 193 V N 0.704 120.640 119.914 0.036 0.000 2.394 193 V HA 0.444 4.564 4.120 0.001 0.000 0.282 193 V C -0.798 175.357 176.094 0.101 0.000 1.031 193 V CA -0.573 61.758 62.300 0.052 0.000 0.881 193 V CB 1.063 32.920 31.823 0.057 0.000 0.982 193 V HN 0.657 nan 8.190 nan 0.000 0.451 194 Y N 4.987 125.280 120.300 -0.013 0.000 2.320 194 Y HA 0.637 5.187 4.550 0.001 0.000 0.334 194 Y C -0.221 175.721 175.900 0.069 0.000 1.055 194 Y CA -0.403 57.706 58.100 0.016 0.000 1.143 194 Y CB 1.715 40.166 38.460 -0.014 0.000 1.193 194 Y HN 0.468 nan 8.280 nan 0.000 0.477 195 V N 8.696 128.469 119.914 -0.235 0.000 2.513 195 V HA 0.431 4.551 4.120 0.001 0.000 0.299 195 V C -0.699 175.237 176.094 -0.262 0.000 1.035 195 V CA -0.963 61.283 62.300 -0.090 0.000 0.889 195 V CB 1.513 33.313 31.823 -0.038 0.000 0.988 195 V HN 0.952 nan 8.190 nan 0.000 0.440 196 M N 6.313 125.933 119.600 0.033 0.000 2.108 196 M HA 0.444 4.924 4.480 0.001 0.000 0.354 196 M C -0.496 175.855 176.300 0.085 0.000 1.229 196 M CA -0.253 55.111 55.300 0.107 0.000 1.081 196 M CB 0.580 33.353 32.600 0.288 0.000 1.606 196 M HN 0.838 nan 8.290 nan 0.000 0.467 197 N N 3.730 122.458 118.700 0.047 0.000 2.422 197 N HA 0.332 5.072 4.740 0.001 0.000 0.266 197 N C 0.949 176.514 175.510 0.092 0.000 1.007 197 N CA 0.151 53.230 53.050 0.049 0.000 0.941 197 N CB 1.555 40.049 38.487 0.012 0.000 1.115 197 N HN 0.815 nan 8.380 nan 0.000 0.492 198 G N 2.486 111.342 108.800 0.093 0.000 2.503 198 G HA2 0.077 4.038 3.960 0.001 0.000 0.221 198 G HA3 0.077 4.038 3.960 0.001 0.000 0.221 198 G C 0.816 175.800 174.900 0.139 0.000 1.131 198 G CA 0.756 45.929 45.100 0.122 0.000 0.756 198 G HN 1.182 nan 8.290 nan 0.000 0.572 199 G N -0.338 108.489 108.800 0.045 0.000 2.741 199 G HA2 -0.053 3.907 3.960 0.001 0.000 0.222 199 G HA3 -0.053 3.907 3.960 0.001 0.000 0.222 199 G C -1.175 173.692 174.900 -0.056 0.000 1.364 199 G CA 0.123 45.188 45.100 -0.059 0.000 0.866 199 G HN 0.463 nan 8.290 nan 0.000 0.555 200 P HA 0.290 nan 4.420 nan 0.000 0.268 200 P C 0.547 177.577 177.300 -0.450 0.000 1.329 200 P CA 0.048 62.873 63.100 -0.457 0.000 0.899 200 P CB -0.014 31.359 31.700 -0.544 0.000 1.378 201 C N 0.868 120.003 119.300 -0.275 0.000 2.662 201 C HA 0.172 4.633 4.460 0.001 0.000 0.420 201 C C 1.162 176.003 174.990 -0.249 0.000 1.314 201 C CA -0.392 58.484 59.018 -0.237 0.000 1.963 201 C CB -1.359 26.320 27.740 -0.101 0.000 2.686 201 C HN 0.244 nan 8.230 nan 0.000 0.609 202 Y N 0.759 121.010 120.300 -0.082 0.000 2.546 202 Y HA 0.121 4.671 4.550 0.000 0.000 0.351 202 Y C 1.052 176.923 175.900 -0.048 0.000 1.266 202 Y CA 0.111 58.174 58.100 -0.062 0.000 1.487 202 Y CB 0.399 38.829 38.460 -0.049 0.000 1.365 202 Y HN 0.590 nan 8.280 nan 0.000 0.642 203 E N 0.317 120.607 120.200 0.151 0.000 2.338 203 E HA 0.134 4.484 4.350 0.001 0.000 0.272 203 E C -0.031 176.599 176.600 0.050 0.000 1.029 203 E CA -0.392 56.045 56.400 0.063 0.000 0.872 203 E CB 0.362 30.083 29.700 0.036 0.000 1.015 203 E HN 0.508 nan 8.360 nan 0.000 0.417 204 T N 0.071 114.642 114.554 0.027 0.000 2.802 204 T HA 0.099 4.449 4.350 0.001 0.000 0.305 204 T C -1.731 172.972 174.700 0.006 0.000 1.053 204 T CA -1.416 60.694 62.100 0.016 0.000 1.058 204 T CB 0.639 69.513 68.868 0.009 0.000 0.988 204 T HN 0.150 nan 8.240 nan 0.000 0.539 205 P HA -0.046 nan 4.420 nan 0.000 0.216 205 P C 1.681 178.978 177.300 -0.004 0.000 1.150 205 P CA 1.546 64.643 63.100 -0.006 0.000 0.837 205 P CB -0.329 31.366 31.700 -0.008 0.000 0.786 206 A N -0.056 122.763 122.820 -0.002 0.000 1.902 206 A HA -0.240 4.080 4.320 0.001 0.000 0.217 206 A C 2.140 179.723 177.584 -0.001 0.000 1.181 206 A CA 1.774 53.810 52.037 -0.002 0.000 0.623 206 A CB -1.227 17.773 19.000 -0.001 0.000 0.818 206 A HN 0.183 nan 8.150 nan 0.000 0.443 207 E N -0.760 119.441 120.200 0.001 0.000 2.047 207 E HA -0.171 4.179 4.350 0.001 0.000 0.191 207 E C 2.111 178.710 176.600 -0.002 0.000 0.987 207 E CA 1.291 57.691 56.400 0.001 0.000 0.799 207 E CB -0.424 29.279 29.700 0.004 0.000 0.752 207 E HN 0.682 nan 8.360 nan 0.000 0.449 208 C N 0.656 119.954 119.300 -0.003 0.000 2.393 208 C HA -0.166 4.295 4.460 0.001 0.000 0.276 208 C C 2.881 177.865 174.990 -0.010 0.000 1.215 208 C CA 1.347 60.359 59.018 -0.009 0.000 1.743 208 C CB -1.130 26.602 27.740 -0.013 0.000 2.044 208 C HN 0.521 nan 8.230 nan 0.000 0.464 209 T N 1.013 115.563 114.554 -0.008 0.000 2.684 209 T HA -0.297 4.053 4.350 0.001 0.000 0.267 209 T C 1.800 176.499 174.700 -0.003 0.000 1.036 209 T CA 2.007 64.103 62.100 -0.006 0.000 1.148 209 T CB -0.431 68.434 68.868 -0.005 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.436 210 M N 0.627 120.226 119.600 -0.001 0.000 2.080 210 M HA -0.080 4.401 4.480 0.001 0.000 0.260 210 M C 2.021 178.322 176.300 0.002 0.000 1.068 210 M CA 1.733 57.034 55.300 0.002 0.000 1.109 210 M CB -0.358 32.244 32.600 0.003 0.000 1.342 210 M HN 0.225 nan 8.290 nan 0.000 0.405 211 L N 0.188 121.410 121.223 -0.001 0.000 2.083 211 L HA -0.214 4.127 4.340 0.001 0.000 0.209 211 L C 2.524 179.393 176.870 -0.002 0.000 1.083 211 L CA 0.589 55.428 54.840 -0.003 0.000 0.752 211 L CB -0.891 41.160 42.059 -0.013 0.000 0.899 211 L HN 0.390 nan 8.230 nan 0.000 0.433 212 L N 0.407 121.626 121.223 -0.006 0.000 2.017 212 L HA -0.200 4.141 4.340 0.001 0.000 0.208 212 L C 2.221 179.092 176.870 0.003 0.000 1.073 212 L CA 1.837 56.674 54.840 -0.005 0.000 0.745 212 L CB -0.839 41.216 42.059 -0.008 0.000 0.894 212 L HN 0.244 nan 8.230 nan 0.000 0.432 213 N N -0.700 118.002 118.700 0.004 0.000 2.364 213 N HA -0.135 4.606 4.740 0.001 0.000 0.183 213 N C 1.669 177.186 175.510 0.012 0.000 1.022 213 N CA 1.354 54.409 53.050 0.007 0.000 0.883 213 N CB -0.289 38.202 38.487 0.006 0.000 0.965 213 N HN 0.460 nan 8.380 nan 0.000 0.438 214 M N -0.838 118.771 119.600 0.014 0.000 2.659 214 M HA 0.091 4.571 4.480 0.001 0.000 0.243 214 M C 0.830 177.145 176.300 0.025 0.000 1.111 214 M CA 0.518 55.830 55.300 0.021 0.000 1.070 214 M CB 0.231 32.846 32.600 0.024 0.000 1.525 214 M HN 0.224 nan 8.290 nan 0.000 0.517 215 G N 0.131 108.943 108.800 0.021 0.000 2.134 215 G HA2 -0.187 3.773 3.960 0.001 0.000 0.209 215 G HA3 -0.187 3.773 3.960 0.001 0.000 0.209 215 G C -0.140 174.775 174.900 0.026 0.000 0.993 215 G CA -0.522 44.593 45.100 0.024 0.000 0.669 215 G HN 0.467 nan 8.290 nan 0.000 0.519 216 C N 0.636 119.947 119.300 0.017 0.000 2.405 216 C HA 0.644 5.104 4.460 0.001 0.000 0.365 216 C C 1.273 176.263 174.990 -0.001 0.000 1.233 216 C CA -0.319 58.706 59.018 0.011 0.000 2.230 216 C CB 1.271 29.008 27.740 -0.005 0.000 2.443 216 C HN 0.454 nan 8.230 nan 0.000 0.556 217 D N 0.104 120.505 120.400 0.001 0.000 2.463 217 D HA 0.102 4.743 4.640 0.001 0.000 0.237 217 D C 0.349 176.635 176.300 -0.024 0.000 1.013 217 D CA 1.073 55.069 54.000 -0.006 0.000 0.910 217 D CB 0.653 41.460 40.800 0.012 0.000 1.080 217 D HN 0.545 nan 8.370 nan 0.000 0.498 218 V N -1.227 118.669 119.914 -0.030 0.000 3.007 218 V HA 0.713 4.833 4.120 0.001 0.000 0.311 218 V C -0.690 175.276 176.094 -0.214 0.000 1.120 218 V CA -0.989 61.274 62.300 -0.061 0.000 0.980 218 V CB 2.621 34.463 31.823 0.031 0.000 1.033 218 V HN -0.171 nan 8.190 nan 0.000 0.429 219 V N 2.252 122.028 119.914 -0.229 0.000 2.656 219 V HA 1.046 5.166 4.120 0.001 0.000 0.307 219 V C 0.220 176.133 176.094 -0.301 0.000 1.051 219 V CA 0.814 62.910 62.300 -0.340 0.000 0.893 219 V CB 1.426 33.156 31.823 -0.155 0.000 0.999 219 V HN 1.735 nan 8.190 nan 0.000 0.426 220 G N 4.417 112.961 108.800 -0.427 0.000 2.749 220 G HA2 0.514 4.474 3.960 0.001 0.000 0.300 220 G HA3 0.514 4.474 3.960 0.001 0.000 0.300 220 G C -0.695 174.271 174.900 0.110 0.000 1.352 220 G CA -0.567 44.526 45.100 -0.011 0.000 0.789 220 G HN 0.675 nan 8.290 nan 0.000 0.509 221 M N 1.010 120.766 119.600 0.261 0.000 2.502 221 M HA 0.308 4.789 4.480 0.001 0.000 0.351 221 M C 0.539 177.073 176.300 0.391 0.000 1.118 221 M CA -0.226 55.252 55.300 0.297 0.000 0.952 221 M CB 0.929 33.702 32.600 0.288 0.000 1.424 221 M HN 0.563 nan 8.290 nan 0.000 0.529 222 S N -2.357 113.585 115.700 0.404 0.000 2.903 222 S HA 0.714 5.184 4.470 0.001 0.000 0.314 222 S C 0.554 175.230 174.600 0.127 0.000 1.177 222 S CA 0.294 58.671 58.200 0.295 0.000 0.859 222 S CB 2.004 65.409 63.200 0.341 0.000 1.265 222 S HN 0.223 nan 8.310 nan 0.000 0.584 223 T N 0.870 115.414 114.554 -0.017 0.000 12.788 223 T HA -0.227 4.124 4.350 0.001 0.000 0.415 223 T C 1.287 175.861 174.700 -0.210 0.000 1.469 223 T CA 1.512 63.521 62.100 -0.153 0.000 2.411 223 T CB -2.226 66.445 68.868 -0.328 0.000 2.796 223 T HN 0.711 nan 8.240 nan 0.000 0.707 224 I N 2.329 122.740 120.570 -0.264 0.000 2.194 224 I HA -0.145 4.026 4.170 0.001 0.000 0.246 224 I C -0.725 175.083 176.117 -0.515 0.000 1.093 224 I CA 2.071 63.078 61.300 -0.487 0.000 1.355 224 I CB -1.332 36.197 38.000 -0.784 0.000 1.046 224 I HN 0.369 nan 8.210 nan 0.000 0.413 225 P HA -0.146 nan 4.420 nan 0.000 0.216 225 P C 1.319 178.516 177.300 -0.171 0.000 1.153 225 P CA 1.396 64.359 63.100 -0.228 0.000 0.848 225 P CB 0.008 31.673 31.700 -0.058 0.000 0.787 226 E N -0.742 119.368 120.200 -0.150 0.000 2.110 226 E HA -0.108 4.242 4.350 0.001 0.000 0.193 226 E C 1.937 178.467 176.600 -0.117 0.000 0.988 226 E CA 0.905 57.232 56.400 -0.121 0.000 0.804 226 E CB -0.642 28.994 29.700 -0.106 0.000 0.745 226 E HN 0.022 nan 8.360 nan 0.000 0.458 227 V N 0.450 120.281 119.914 -0.138 0.000 2.379 227 V HA -0.204 3.916 4.120 0.001 0.000 0.245 227 V C 2.214 178.242 176.094 -0.111 0.000 1.044 227 V CA 1.134 63.356 62.300 -0.129 0.000 1.036 227 V CB -0.184 31.570 31.823 -0.116 0.000 0.664 227 V HN 0.147 nan 8.190 nan 0.000 0.453 228 V N -0.116 119.727 119.914 -0.118 0.000 2.295 228 V HA -0.238 3.883 4.120 0.001 0.000 0.246 228 V C 2.319 178.402 176.094 -0.020 0.000 1.049 228 V CA 1.741 64.011 62.300 -0.050 0.000 1.024 228 V CB -0.484 31.299 31.823 -0.067 0.000 0.648 228 V HN 0.382 nan 8.190 nan 0.000 0.447 229 I N 0.412 120.946 120.570 -0.060 0.000 2.315 229 I HA -0.176 3.994 4.170 0.001 0.000 0.248 229 I C 2.621 178.742 176.117 0.006 0.000 1.117 229 I CA 1.833 63.104 61.300 -0.049 0.000 1.404 229 I CB -1.575 36.357 38.000 -0.113 0.000 1.071 229 I HN 0.305 nan 8.210 nan 0.000 0.419 230 A N 0.738 123.541 122.820 -0.027 0.000 1.873 230 A HA -0.162 4.159 4.320 0.001 0.000 0.215 230 A C 2.345 179.929 177.584 -0.000 0.000 1.186 230 A CA 1.073 53.098 52.037 -0.020 0.000 0.616 230 A CB -0.356 18.615 19.000 -0.048 0.000 0.823 230 A HN 0.209 nan 8.150 nan 0.000 0.442 231 R N -0.617 119.876 120.500 -0.011 0.000 2.092 231 R HA -0.116 4.224 4.340 0.001 0.000 0.231 231 R C 2.085 178.416 176.300 0.052 0.000 1.119 231 R CA 1.436 57.532 56.100 -0.006 0.000 0.970 231 R CB -1.288 28.992 30.300 -0.032 0.000 0.864 231 R HN 0.850 nan 8.270 nan 0.000 0.440 232 H N 0.559 119.622 119.070 -0.013 0.000 2.352 232 H HA -0.134 4.422 4.556 0.000 0.000 0.299 232 H C 1.170 176.520 175.328 0.037 0.000 1.097 232 H CA 1.962 58.017 56.048 0.012 0.000 1.311 232 H CB 0.266 30.030 29.762 0.004 0.000 1.377 232 H HN 0.339 nan 8.280 nan 0.000 0.504 233 C N -0.645 118.682 119.300 0.044 0.000 2.688 233 C HA 0.585 5.045 4.460 0.001 0.000 0.297 233 C C 1.562 176.563 174.990 0.019 0.000 1.308 233 C CA 0.186 59.224 59.018 0.034 0.000 1.726 233 C CB -0.621 27.233 27.740 0.190 0.000 1.982 233 C HN 0.736 nan 8.230 nan 0.000 0.604 234 G N 1.486 110.283 108.800 -0.005 0.000 2.147 234 G HA2 -0.229 3.731 3.960 0.001 0.000 0.244 234 G HA3 -0.229 3.731 3.960 0.001 0.000 0.244 234 G C -0.200 174.698 174.900 -0.003 0.000 1.005 234 G CA 0.264 45.358 45.100 -0.010 0.000 0.713 234 G HN 0.732 nan 8.290 nan 0.000 0.515 235 I N 0.952 121.522 120.570 0.000 0.000 2.441 235 I HA 0.177 4.348 4.170 0.001 0.000 0.287 235 I C 1.124 177.227 176.117 -0.023 0.000 1.049 235 I CA -0.389 60.908 61.300 -0.005 0.000 1.381 235 I CB 0.880 38.880 38.000 -0.000 0.000 1.409 235 I HN 0.198 nan 8.210 nan 0.000 0.523 236 Q N 4.365 124.152 119.800 -0.021 0.000 2.394 236 Q HA 0.386 4.727 4.340 0.001 0.000 0.248 236 Q C -0.941 175.043 176.000 -0.026 0.000 0.992 236 Q CA -0.237 55.549 55.803 -0.028 0.000 0.888 236 Q CB 1.795 30.521 28.738 -0.021 0.000 1.257 236 Q HN 0.408 nan 8.270 nan 0.000 0.462 237 V N 2.853 122.748 119.914 -0.031 0.000 2.588 237 V HA 0.457 4.577 4.120 0.001 0.000 0.304 237 V C -1.176 174.976 176.094 0.095 0.000 1.042 237 V CA -0.735 61.554 62.300 -0.018 0.000 0.877 237 V CB 1.459 33.199 31.823 -0.139 0.000 0.996 237 V HN 0.653 nan 8.190 nan 0.000 0.425 238 F N 4.097 124.009 119.950 -0.063 0.000 2.507 238 F HA 0.865 5.392 4.527 0.001 0.000 0.325 238 F C -0.085 175.694 175.800 -0.036 0.000 1.116 238 F CA -0.351 57.609 58.000 -0.067 0.000 0.930 238 F CB 1.513 40.377 39.000 -0.227 0.000 1.146 238 F HN 0.612 nan 8.300 nan 0.000 0.447 239 A N 5.205 127.602 122.820 -0.705 0.000 2.422 239 A HA 0.821 5.141 4.320 0.001 0.000 0.302 239 A C -2.009 175.158 177.584 -0.695 0.000 1.041 239 A CA -0.675 51.052 52.037 -0.516 0.000 0.708 239 A CB 1.726 20.645 19.000 -0.134 0.000 1.257 239 A HN 0.661 nan 8.150 nan 0.000 0.414 240 V N 1.107 120.773 119.914 -0.413 0.000 2.686 240 V HA 0.544 4.664 4.120 0.001 0.000 0.306 240 V C 0.109 176.238 176.094 0.058 0.000 1.065 240 V CA -0.630 61.578 62.300 -0.153 0.000 0.894 240 V CB 1.981 33.789 31.823 -0.024 0.000 1.004 240 V HN 0.858 nan 8.190 nan 0.000 0.424 241 S N 4.242 120.030 115.700 0.146 0.000 2.508 241 S HA 0.578 5.048 4.470 0.001 0.000 0.284 241 S C -0.403 174.376 174.600 0.298 0.000 1.192 241 S CA -0.423 57.906 58.200 0.216 0.000 1.070 241 S CB 1.134 64.482 63.200 0.247 0.000 1.004 241 S HN 0.634 nan 8.310 nan 0.000 0.493 242 L N 4.512 125.896 121.223 0.267 0.000 2.265 242 L HA 0.405 4.746 4.340 0.001 0.000 0.288 242 L C -0.721 176.221 176.870 0.120 0.000 1.058 242 L CA -0.631 54.352 54.840 0.238 0.000 0.809 242 L CB 0.958 43.141 42.059 0.206 0.000 1.179 242 L HN 0.376 nan 8.230 nan 0.000 0.429 243 V N 4.762 124.705 119.914 0.049 0.000 2.390 243 V HA -0.006 4.114 4.120 0.001 0.000 0.260 243 V C 1.426 177.507 176.094 -0.021 0.000 1.043 243 V CA 0.556 62.858 62.300 0.003 0.000 1.047 243 V CB 0.433 32.233 31.823 -0.039 0.000 1.066 243 V HN 0.965 nan 8.190 nan 0.000 0.481 244 T N 0.895 115.448 114.554 -0.003 0.000 3.040 244 T HA 0.195 4.546 4.350 0.001 0.000 0.250 244 T C 0.406 175.076 174.700 -0.049 0.000 1.058 244 T CA 0.152 62.239 62.100 -0.021 0.000 0.988 244 T CB -0.219 68.651 68.868 0.003 0.000 0.993 244 T HN 0.755 nan 8.240 nan 0.000 0.519 245 N N -0.195 118.473 118.700 -0.054 0.000 2.710 245 N HA 0.472 5.212 4.740 0.001 0.000 0.257 245 N C -1.729 173.736 175.510 -0.074 0.000 1.327 245 N CA -1.168 51.832 53.050 -0.083 0.000 0.861 245 N CB 0.782 39.190 38.487 -0.133 0.000 1.532 245 N HN -0.140 nan 8.380 nan 0.000 0.499 246 I N 1.431 121.954 120.570 -0.078 0.000 2.315 246 I HA 0.278 4.448 4.170 0.001 0.000 0.291 246 I C 0.224 176.297 176.117 -0.072 0.000 1.006 246 I CA -0.429 60.830 61.300 -0.068 0.000 1.265 246 I CB 0.631 38.595 38.000 -0.060 0.000 1.387 246 I HN 0.618 nan 8.210 nan 0.000 0.475 247 S N 5.226 120.889 115.700 -0.063 0.000 2.560 247 S HA 0.230 4.701 4.470 0.001 0.000 0.284 247 S C 0.244 174.814 174.600 -0.051 0.000 1.327 247 S CA -0.537 57.628 58.200 -0.058 0.000 1.055 247 S CB 0.965 64.140 63.200 -0.042 0.000 0.868 247 S HN 0.360 nan 8.310 nan 0.000 0.506 248 V N 4.626 124.510 119.914 -0.050 0.000 2.407 248 V HA 0.207 4.327 4.120 0.001 0.000 0.278 248 V C 0.817 176.894 176.094 -0.028 0.000 1.037 248 V CA -0.246 62.030 62.300 -0.040 0.000 0.900 248 V CB 0.948 32.745 31.823 -0.044 0.000 0.983 248 V HN 0.839 nan 8.190 nan 0.000 0.459 249 L N 2.062 123.271 121.223 -0.023 0.000 2.590 249 L HA 0.320 4.660 4.340 0.001 0.000 0.227 249 L C 0.405 177.267 176.870 -0.014 0.000 1.099 249 L CA 0.301 55.131 54.840 -0.017 0.000 0.872 249 L CB 0.265 42.314 42.059 -0.016 0.000 1.088 249 L HN 0.630 nan 8.230 nan 0.000 0.479 250 D N -0.051 120.340 120.400 -0.016 0.000 2.349 250 D HA 0.102 4.743 4.640 0.001 0.000 0.232 250 D C 0.684 176.976 176.300 -0.013 0.000 1.071 250 D CA -0.162 53.830 54.000 -0.013 0.000 0.832 250 D CB 2.329 43.120 40.800 -0.014 0.000 1.086 250 D HN -0.246 nan 8.370 nan 0.000 0.504 251 V N 4.100 124.008 119.914 -0.010 0.000 2.913 251 V HA -0.097 4.024 4.120 0.001 0.000 0.260 251 V C 1.357 177.445 176.094 -0.009 0.000 1.098 251 V CA 1.462 63.757 62.300 -0.009 0.000 1.121 251 V CB -0.203 31.616 31.823 -0.006 0.000 0.714 251 V HN 0.525 nan 8.190 nan 0.000 0.487 252 E N 0.038 120.232 120.200 -0.010 0.000 2.489 252 E HA 0.083 4.434 4.350 0.001 0.000 0.193 252 E C 1.140 177.733 176.600 -0.012 0.000 1.057 252 E CA 0.187 56.581 56.400 -0.010 0.000 0.866 252 E CB 0.085 29.779 29.700 -0.009 0.000 0.916 252 E HN 0.531 nan 8.360 nan 0.000 0.500 253 S N 1.021 116.712 115.700 -0.015 0.000 2.580 253 S HA 0.042 4.513 4.470 0.001 0.000 0.274 253 S C 0.575 175.164 174.600 -0.019 0.000 1.329 253 S CA -0.467 57.722 58.200 -0.018 0.000 1.036 253 S CB 0.892 64.078 63.200 -0.022 0.000 0.919 253 S HN -0.117 nan 8.310 nan 0.000 0.515 254 D N 1.906 122.294 120.400 -0.020 0.000 2.346 254 D HA 0.148 4.788 4.640 0.001 0.000 0.206 254 D C 0.829 177.113 176.300 -0.027 0.000 1.001 254 D CA 0.383 54.371 54.000 -0.020 0.000 0.871 254 D CB -0.303 40.487 40.800 -0.017 0.000 0.943 254 D HN 0.583 nan 8.370 nan 0.000 0.518 255 L N 1.956 123.160 121.223 -0.033 0.000 2.499 255 L HA 0.360 4.700 4.340 0.001 0.000 0.273 255 L C 0.714 177.550 176.870 -0.056 0.000 1.195 255 L CA 0.061 54.874 54.840 -0.044 0.000 0.882 255 L CB -0.672 41.359 42.059 -0.047 0.000 1.133 255 L HN 0.016 nan 8.230 nan 0.000 0.483 256 K N 2.778 123.136 120.400 -0.071 0.000 2.477 256 K HA 0.870 5.190 4.320 0.001 0.000 0.255 256 K C -3.038 173.463 176.600 -0.165 0.000 0.952 256 K CA -1.673 54.556 56.287 -0.096 0.000 0.826 256 K CB 1.418 33.883 32.500 -0.058 0.000 1.331 256 K HN 0.486 nan 8.250 nan 0.000 0.437 257 P HA 0.219 nan 4.420 nan 0.000 0.274 257 P C -1.210 175.825 177.300 -0.442 0.000 1.231 257 P CA -0.445 62.328 63.100 -0.545 0.000 0.790 257 P CB 0.442 31.471 31.700 -1.119 0.000 0.951 258 N N 0.361 118.883 118.700 -0.297 0.000 2.455 258 N HA 0.040 4.781 4.740 0.001 0.000 0.285 258 N C 0.278 175.841 175.510 0.087 0.000 1.080 258 N CA -0.348 52.693 53.050 -0.014 0.000 0.932 258 N CB 0.822 39.293 38.487 -0.027 0.000 1.610 258 N HN 0.420 nan 8.380 nan 0.000 0.493 259 H N 2.417 121.577 119.070 0.150 0.000 2.456 259 H HA 0.073 4.629 4.556 0.001 0.000 0.296 259 H C 0.911 176.275 175.328 0.059 0.000 1.079 259 H CA 1.840 57.970 56.048 0.136 0.000 1.322 259 H CB 0.680 30.510 29.762 0.114 0.000 1.388 259 H HN 0.536 nan 8.280 nan 0.000 0.538 260 E N 0.644 120.843 120.200 -0.002 0.000 2.077 260 E HA -0.164 4.187 4.350 0.001 0.000 0.193 260 E C 2.131 178.676 176.600 -0.092 0.000 0.989 260 E CA 1.178 57.539 56.400 -0.064 0.000 0.800 260 E CB -0.131 29.564 29.700 -0.008 0.000 0.746 260 E HN 0.669 nan 8.360 nan 0.000 0.452 261 E N 0.195 120.353 120.200 -0.070 0.000 2.153 261 E HA -0.116 4.234 4.350 0.001 0.000 0.194 261 E C 2.141 178.686 176.600 -0.092 0.000 0.988 261 E CA 0.749 57.104 56.400 -0.075 0.000 0.811 261 E CB 0.104 29.761 29.700 -0.072 0.000 0.746 261 E HN -0.003 nan 8.360 nan 0.000 0.466 262 V N 0.997 120.842 119.914 -0.115 0.000 2.261 262 V HA -0.263 3.857 4.120 0.001 0.000 0.246 262 V C 2.215 178.223 176.094 -0.143 0.000 1.047 262 V CA 1.518 63.752 62.300 -0.110 0.000 1.015 262 V CB -0.414 31.366 31.823 -0.072 0.000 0.642 262 V HN 0.304 nan 8.190 nan 0.000 0.446 263 L N 0.052 121.126 121.223 -0.248 0.000 2.131 263 L HA -0.172 4.168 4.340 0.001 0.000 0.210 263 L C 2.677 179.491 176.870 -0.093 0.000 1.092 263 L CA 1.511 56.245 54.840 -0.177 0.000 0.759 263 L CB -0.784 41.154 42.059 -0.203 0.000 0.903 263 L HN 0.381 nan 8.230 nan 0.000 0.435 264 A N -0.458 122.311 122.820 -0.086 0.000 1.897 264 A HA -0.153 4.168 4.320 0.001 0.000 0.215 264 A C 2.365 179.921 177.584 -0.047 0.000 1.181 264 A CA 2.080 54.083 52.037 -0.057 0.000 0.620 264 A CB -0.772 18.197 19.000 -0.052 0.000 0.821 264 A HN 0.346 nan 8.150 nan 0.000 0.443 265 T N -0.128 114.395 114.554 -0.052 0.000 2.777 265 T HA -0.015 4.335 4.350 0.001 0.000 0.266 265 T C 1.990 176.673 174.700 -0.028 0.000 1.040 265 T CA 1.313 63.386 62.100 -0.044 0.000 1.141 265 T CB -0.655 68.184 68.868 -0.049 0.000 0.868 265 T HN 0.577 nan 8.240 nan 0.000 0.444 266 G N 1.512 110.300 108.800 -0.021 0.000 2.491 266 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 266 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 266 G C 1.850 176.749 174.900 -0.002 0.000 1.180 266 G CA 1.092 46.193 45.100 0.001 0.000 0.774 266 G HN 0.588 nan 8.290 nan 0.000 0.562 267 A N -0.018 122.792 122.820 -0.016 0.000 1.940 267 A HA -0.107 4.214 4.320 0.001 0.000 0.219 267 A C 2.338 179.914 177.584 -0.013 0.000 1.176 267 A CA 2.148 54.176 52.037 -0.015 0.000 0.631 267 A CB -0.446 18.542 19.000 -0.020 0.000 0.814 267 A HN 0.448 nan 8.150 nan 0.000 0.446 268 Q N -1.282 118.507 119.800 -0.019 0.000 2.167 268 Q HA -0.030 4.310 4.340 0.001 0.000 0.202 268 Q C 1.856 177.846 176.000 -0.016 0.000 0.970 268 Q CA 1.115 56.905 55.803 -0.022 0.000 0.855 268 Q CB 0.083 28.800 28.738 -0.034 0.000 0.911 268 Q HN 0.401 nan 8.270 nan 0.000 0.438 269 R N -1.289 119.211 120.500 0.001 0.000 2.397 269 R HA 0.276 4.616 4.340 0.001 0.000 0.241 269 R C 1.491 177.843 176.300 0.086 0.000 0.914 269 R CA 0.594 56.720 56.100 0.042 0.000 1.071 269 R CB 0.372 30.698 30.300 0.042 0.000 1.116 269 R HN 0.159 nan 8.270 nan 0.000 0.524 270 A N 1.345 124.188 122.820 0.038 0.000 1.933 270 A HA -0.209 4.111 4.320 0.001 0.000 0.218 270 A C 2.060 179.641 177.584 -0.004 0.000 1.175 270 A CA 1.618 53.663 52.037 0.013 0.000 0.628 270 A CB -0.243 18.752 19.000 -0.008 0.000 0.814 270 A HN 0.369 nan 8.150 nan 0.000 0.444 271 E N -0.659 119.540 120.200 -0.002 0.000 2.072 271 E HA -0.174 4.176 4.350 0.001 0.000 0.191 271 E C 1.909 178.502 176.600 -0.013 0.000 0.985 271 E CA 1.223 57.618 56.400 -0.008 0.000 0.801 271 E CB -0.195 29.499 29.700 -0.010 0.000 0.750 271 E HN 0.430 nan 8.360 nan 0.000 0.452 272 L N 0.805 122.017 121.223 -0.018 0.000 2.046 272 L HA -0.113 4.227 4.340 0.001 0.000 0.208 272 L C 2.360 179.200 176.870 -0.050 0.000 1.077 272 L CA 1.814 56.599 54.840 -0.091 0.000 0.747 272 L CB -0.417 41.572 42.059 -0.116 0.000 0.896 272 L HN 0.282 nan 8.230 nan 0.000 0.432 273 M N -1.336 118.290 119.600 0.043 0.000 2.200 273 M HA -0.210 4.271 4.480 0.001 0.000 0.265 273 M C 2.308 178.579 176.300 -0.048 0.000 1.066 273 M CA 1.729 57.030 55.300 0.001 0.000 1.127 273 M CB -0.165 32.413 32.600 -0.038 0.000 1.379 273 M HN 0.521 nan 8.290 nan 0.000 0.420 274 Q N -0.697 119.061 119.800 -0.070 0.000 2.061 274 Q HA -0.226 4.115 4.340 0.001 0.000 0.204 274 Q C 1.981 178.034 176.000 0.089 0.000 0.984 274 Q CA 2.274 58.049 55.803 -0.047 0.000 0.846 274 Q CB -0.317 28.402 28.738 -0.031 0.000 0.902 274 Q HN 0.546 nan 8.270 nan 0.000 0.421 275 S N -0.386 115.372 115.700 0.096 0.000 2.383 275 S HA -0.176 4.294 4.470 0.001 0.000 0.229 275 S C 1.472 176.250 174.600 0.297 0.000 1.030 275 S CA 1.304 59.591 58.200 0.145 0.000 1.002 275 S CB -0.609 62.642 63.200 0.085 0.000 0.829 275 S HN 0.682 nan 8.310 nan 0.000 0.467 276 W N 1.356 122.728 121.300 0.121 0.000 2.355 276 W HA -0.025 4.635 4.660 0.000 0.000 0.309 276 W C 1.651 178.348 176.519 0.296 0.000 1.206 276 W CA 0.947 58.454 57.345 0.271 0.000 1.284 276 W CB -1.231 28.390 29.460 0.267 0.000 1.145 276 W HN 0.360 nan 8.180 nan 0.000 0.502 277 F N 1.067 121.052 119.950 0.058 0.000 2.134 277 F HA -0.165 4.362 4.527 0.000 0.000 0.299 277 F C 2.393 178.166 175.800 -0.045 0.000 1.097 277 F CA 2.027 59.965 58.000 -0.104 0.000 1.264 277 F CB -1.229 37.735 39.000 -0.061 0.000 1.001 277 F HN -0.019 nan 8.300 nan 0.000 0.479 278 E N -0.087 120.242 120.200 0.216 0.000 2.077 278 E HA -0.225 4.126 4.350 0.001 0.000 0.193 278 E C 2.095 178.751 176.600 0.092 0.000 0.989 278 E CA 1.331 57.806 56.400 0.124 0.000 0.800 278 E CB -0.177 29.591 29.700 0.114 0.000 0.746 278 E HN 0.376 nan 8.360 nan 0.000 0.452 279 K N 0.276 120.761 120.400 0.142 0.000 2.155 279 K HA -0.054 4.266 4.320 0.001 0.000 0.203 279 K C 2.053 178.682 176.600 0.048 0.000 1.052 279 K CA 0.640 56.999 56.287 0.121 0.000 0.948 279 K CB 0.039 32.660 32.500 0.201 0.000 0.728 279 K HN 0.090 nan 8.250 nan 0.000 0.448 280 I N 0.968 121.527 120.570 -0.018 0.000 2.202 280 I HA -0.285 3.885 4.170 0.001 0.000 0.242 280 I C 2.090 178.113 176.117 -0.156 0.000 1.091 280 I CA 1.297 62.491 61.300 -0.177 0.000 1.368 280 I CB -0.170 37.547 38.000 -0.472 0.000 1.058 280 I HN 0.095 nan 8.210 nan 0.000 0.410 281 I N 0.431 120.927 120.570 -0.123 0.000 2.264 281 I HA -0.319 3.851 4.170 0.001 0.000 0.248 281 I C 2.547 178.635 176.117 -0.049 0.000 1.111 281 I CA 1.453 62.701 61.300 -0.087 0.000 1.382 281 I CB -0.411 37.564 38.000 -0.042 0.000 1.060 281 I HN 0.324 nan 8.210 nan 0.000 0.418 282 E N 1.273 121.460 120.200 -0.023 0.000 2.204 282 E HA -0.213 4.138 4.350 0.001 0.000 0.195 282 E C 1.694 178.282 176.600 -0.020 0.000 0.990 282 E CA 1.063 57.458 56.400 -0.008 0.000 0.821 282 E CB 0.184 29.891 29.700 0.013 0.000 0.750 282 E HN 0.416 nan 8.360 nan 0.000 0.477 283 K N 0.055 120.432 120.400 -0.037 0.000 2.358 283 K HA 0.182 4.502 4.320 0.001 0.000 0.197 283 K C 0.081 176.646 176.600 -0.058 0.000 1.025 283 K CA -0.268 55.995 56.287 -0.041 0.000 1.104 283 K CB 0.442 32.919 32.500 -0.039 0.000 0.855 283 K HN 0.134 nan 8.250 nan 0.000 0.531 284 L N 3.146 124.326 121.223 -0.071 0.000 2.490 284 L HA 0.066 4.406 4.340 0.001 0.000 0.274 284 L C -2.005 174.836 176.870 -0.049 0.000 1.201 284 L CA -1.742 53.053 54.840 -0.075 0.000 0.869 284 L CB -0.265 41.744 42.059 -0.083 0.000 1.123 284 L HN -0.122 nan 8.230 nan 0.000 0.484 285 P HA -0.016 nan 4.420 nan 0.000 0.264 285 P C -0.871 176.415 177.300 -0.025 0.000 1.179 285 P CA 0.207 63.289 63.100 -0.031 0.000 0.763 285 P CB 0.385 32.067 31.700 -0.030 0.000 0.806 286 K N 1.802 122.192 120.400 -0.018 0.000 2.450 286 K HA 0.538 4.858 4.320 0.001 0.000 0.257 286 K C -0.493 176.102 176.600 -0.009 0.000 0.953 286 K CA -0.322 55.958 56.287 -0.012 0.000 0.844 286 K CB 0.783 33.277 32.500 -0.009 0.000 1.103 286 K HN 0.551 nan 8.250 nan 0.000 0.429 287 D N 0.000 120.396 120.400 -0.007 0.000 6.856 287 D HA 0.000 4.640 4.640 0.001 0.000 0.175 287 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 287 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683