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 1o7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAEILLTLK LQQKLFADPR RISLLKHIAL SGSISQGAKD AGISYKSAWD DATA SEQUENCE AINEMNQLSE HILVERXXXX XXXGGAVLTR YGQRLIQLYD LLAQIQQKAF DATA SEQUENCE DVLSDDDALP LNSLLAAISR FSLQTSARNQ WFGTITARDH DDVQQHVDVL DATA SEQUENCE LADGKTRLKV AITAQSGARL GLDEGKEVLI LLKAPWVGIT QDEAVAQNAD DATA SEQUENCE NQLPGIISHI ERGAEQCEVL MALPDGQTLC ATVPVNEATS LQQGQNVTAY DATA SEQUENCE FNADSVIIAT LC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 Q N 0.890 120.744 119.800 0.089 0.000 3.484 2 Q HA 0.672 5.012 4.340 -0.001 0.000 0.255 2 Q C -1.441 174.595 176.000 0.060 0.000 0.909 2 Q CA -0.222 55.622 55.803 0.068 0.000 0.774 2 Q CB 2.014 30.776 28.738 0.039 0.000 1.431 2 Q HN 0.438 nan 8.270 nan 0.000 0.423 3 A N 1.210 124.084 122.820 0.091 0.000 2.355 3 A HA 0.757 5.077 4.320 -0.001 0.000 0.324 3 A C -0.588 176.942 177.584 -0.089 0.000 1.117 3 A CA -0.600 51.429 52.037 -0.012 0.000 0.785 3 A CB 1.119 20.077 19.000 -0.069 0.000 1.254 3 A HN 0.424 nan 8.150 nan 0.000 0.453 4 E N 0.603 120.725 120.200 -0.130 0.000 2.212 4 E HA 0.577 4.926 4.350 -0.001 0.000 0.270 4 E C -0.880 175.593 176.600 -0.213 0.000 0.956 4 E CA -0.652 55.671 56.400 -0.130 0.000 0.825 4 E CB 2.279 31.936 29.700 -0.073 0.000 1.167 4 E HN 0.627 nan 8.360 nan 0.000 0.400 5 I N -0.410 120.042 120.570 -0.195 0.000 2.437 5 I HA 0.357 4.527 4.170 -0.001 0.000 0.279 5 I C -0.835 175.211 176.117 -0.119 0.000 1.028 5 I CA -0.837 60.336 61.300 -0.212 0.000 1.142 5 I CB 0.485 38.328 38.000 -0.262 0.000 1.266 5 I HN 0.242 nan 8.210 nan 0.000 0.461 6 L N 5.764 126.937 121.223 -0.083 0.000 2.371 6 L HA 0.415 4.754 4.340 -0.001 0.000 0.272 6 L C -0.472 176.388 176.870 -0.017 0.000 1.124 6 L CA -0.618 54.210 54.840 -0.020 0.000 0.816 6 L CB 1.547 43.601 42.059 -0.008 0.000 1.129 6 L HN 0.559 nan 8.230 nan 0.000 0.448 7 L N 2.580 123.829 121.223 0.043 0.000 2.298 7 L HA 0.369 4.709 4.340 -0.001 0.000 0.284 7 L C -0.133 176.820 176.870 0.138 0.000 1.013 7 L CA 0.188 55.035 54.840 0.011 0.000 0.824 7 L CB 1.675 43.605 42.059 -0.215 0.000 1.221 7 L HN 0.499 nan 8.230 nan 0.000 0.418 8 T N 5.673 120.274 114.554 0.078 0.000 2.744 8 T HA 0.503 4.852 4.350 -0.001 0.000 0.291 8 T C -0.667 174.097 174.700 0.108 0.000 0.957 8 T CA -0.193 61.964 62.100 0.095 0.000 1.002 8 T CB 0.839 69.738 68.868 0.052 0.000 0.919 8 T HN 0.323 nan 8.240 nan 0.000 0.468 9 L N 4.965 126.282 121.223 0.157 0.000 2.333 9 L HA 0.630 4.969 4.340 -0.001 0.000 0.280 9 L C -0.377 176.612 176.870 0.198 0.000 1.004 9 L CA -0.407 54.540 54.840 0.179 0.000 0.820 9 L CB 0.889 43.101 42.059 0.256 0.000 1.247 9 L HN 0.622 nan 8.230 nan 0.000 0.416 10 K N 4.381 124.884 120.400 0.172 0.000 2.464 10 K HA 0.748 5.068 4.320 -0.001 0.000 0.253 10 K C -2.042 174.633 176.600 0.125 0.000 0.933 10 K CA -0.933 55.457 56.287 0.171 0.000 0.801 10 K CB 2.434 34.997 32.500 0.105 0.000 1.271 10 K HN 0.473 nan 8.250 nan 0.000 0.430 11 L N 1.710 122.992 121.223 0.100 0.000 2.388 11 L HA 0.304 4.644 4.340 -0.001 0.000 0.264 11 L C -0.376 176.482 176.870 -0.019 0.000 0.998 11 L CA 0.533 55.362 54.840 -0.018 0.000 0.817 11 L CB 1.769 43.709 42.059 -0.197 0.000 1.338 11 L HN 0.962 nan 8.230 nan 0.000 0.414 12 Q N 2.393 122.173 119.800 -0.033 0.000 2.475 12 Q HA -0.278 4.061 4.340 -0.001 0.000 0.280 12 Q C -0.011 175.988 176.000 -0.002 0.000 1.234 12 Q CA 1.103 56.891 55.803 -0.025 0.000 0.873 12 Q CB -0.974 27.741 28.738 -0.038 0.000 1.256 12 Q HN 0.755 nan 8.270 nan 0.000 0.475 13 Q N -1.175 118.631 119.800 0.009 0.000 2.481 13 Q HA -0.205 4.135 4.340 -0.001 0.000 0.272 13 Q C -1.376 174.641 176.000 0.028 0.000 1.157 13 Q CA 1.939 57.753 55.803 0.017 0.000 0.935 13 Q CB -0.344 28.399 28.738 0.009 0.000 1.338 13 Q HN 0.489 nan 8.270 nan 0.000 0.494 14 K N -0.200 120.226 120.400 0.044 0.000 2.502 14 K HA 0.373 4.693 4.320 -0.001 0.000 0.257 14 K C -0.584 176.076 176.600 0.101 0.000 0.938 14 K CA -1.075 55.248 56.287 0.060 0.000 0.819 14 K CB 1.222 33.754 32.500 0.054 0.000 1.333 14 K HN 0.131 nan 8.250 nan 0.000 0.434 15 L N 3.618 124.895 121.223 0.089 0.000 2.742 15 L HA -0.063 4.277 4.340 -0.001 0.000 0.275 15 L C 1.039 178.005 176.870 0.160 0.000 1.141 15 L CA 0.155 55.056 54.840 0.101 0.000 0.987 15 L CB -0.400 41.691 42.059 0.053 0.000 1.319 15 L HN 0.615 nan 8.230 nan 0.000 0.478 16 F N 3.519 123.487 119.950 0.030 0.000 2.208 16 F HA 0.348 4.874 4.527 -0.000 0.000 0.282 16 F C 1.159 176.975 175.800 0.028 0.000 1.071 16 F CA 0.372 58.394 58.000 0.037 0.000 1.228 16 F CB 0.228 39.260 39.000 0.054 0.000 1.088 16 F HN 0.341 nan 8.300 nan 0.000 0.512 17 A N 0.239 122.990 122.820 -0.114 0.000 2.337 17 A HA 0.577 4.897 4.320 -0.001 0.000 0.329 17 A C -1.732 175.803 177.584 -0.080 0.000 1.146 17 A CA -0.198 51.694 52.037 -0.242 0.000 0.800 17 A CB 0.915 19.848 19.000 -0.111 0.000 1.220 17 A HN 0.382 nan 8.150 nan 0.000 0.472 18 D N 1.119 121.407 120.400 -0.187 0.000 2.837 18 D HA 0.497 5.136 4.640 -0.001 0.000 0.220 18 D C -2.367 173.786 176.300 -0.246 0.000 1.236 18 D CA -1.125 52.806 54.000 -0.116 0.000 0.838 18 D CB 2.160 42.916 40.800 -0.073 0.000 1.647 18 D HN 0.074 nan 8.370 nan 0.000 0.486 19 P HA -0.185 nan 4.420 nan 0.000 0.218 19 P C 1.016 178.207 177.300 -0.182 0.000 1.147 19 P CA 1.183 64.171 63.100 -0.186 0.000 0.827 19 P CB 0.226 31.912 31.700 -0.024 0.000 0.778 20 R N -0.337 120.084 120.500 -0.132 0.000 2.100 20 R HA 0.032 4.372 4.340 -0.001 0.000 0.220 20 R C 2.179 178.404 176.300 -0.126 0.000 1.091 20 R CA 0.828 56.870 56.100 -0.096 0.000 0.986 20 R CB -0.082 30.184 30.300 -0.056 0.000 0.888 20 R HN 0.069 nan 8.270 nan 0.000 0.444 21 R N 0.270 120.668 120.500 -0.171 0.000 2.148 21 R HA -0.018 4.321 4.340 -0.001 0.000 0.223 21 R C 2.013 178.168 176.300 -0.242 0.000 1.088 21 R CA 0.794 56.781 56.100 -0.188 0.000 0.985 21 R CB -0.059 30.107 30.300 -0.224 0.000 0.880 21 R HN 0.254 nan 8.270 nan 0.000 0.451 22 I N 0.451 120.823 120.570 -0.330 0.000 2.233 22 I HA -0.133 4.036 4.170 -0.001 0.000 0.243 22 I C 2.013 177.961 176.117 -0.281 0.000 1.093 22 I CA 1.293 62.370 61.300 -0.372 0.000 1.380 22 I CB -1.222 36.433 38.000 -0.576 0.000 1.067 22 I HN -0.011 nan 8.210 nan 0.000 0.413 23 S N 1.266 116.819 115.700 -0.245 0.000 2.442 23 S HA -0.128 4.342 4.470 -0.001 0.000 0.236 23 S C 1.905 176.409 174.600 -0.160 0.000 1.007 23 S CA 0.860 58.905 58.200 -0.258 0.000 0.965 23 S CB -0.384 62.757 63.200 -0.099 0.000 0.773 23 S HN 0.348 nan 8.310 nan 0.000 0.504 24 L N 1.679 122.840 121.223 -0.104 0.000 2.044 24 L HA 0.102 4.442 4.340 -0.001 0.000 0.205 24 L C 1.832 178.655 176.870 -0.078 0.000 1.075 24 L CA 1.665 56.474 54.840 -0.050 0.000 0.747 24 L CB -0.630 41.389 42.059 -0.068 0.000 0.903 24 L HN 0.258 nan 8.230 nan 0.000 0.435 25 L N -0.690 120.454 121.223 -0.131 0.000 2.156 25 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 25 L C 2.525 179.318 176.870 -0.129 0.000 1.095 25 L CA 1.101 55.867 54.840 -0.123 0.000 0.770 25 L CB -0.664 41.304 42.059 -0.151 0.000 0.914 25 L HN 0.274 nan 8.230 nan 0.000 0.439 26 K N -0.500 119.780 120.400 -0.199 0.000 2.103 26 K HA -0.120 4.200 4.320 -0.001 0.000 0.204 26 K C 1.820 178.307 176.600 -0.188 0.000 1.052 26 K CA 1.213 57.363 56.287 -0.227 0.000 0.945 26 K CB -0.151 32.150 32.500 -0.332 0.000 0.722 26 K HN 0.468 nan 8.250 nan 0.000 0.443 27 H N 0.114 119.144 119.070 -0.067 0.000 2.535 27 H HA 0.123 4.679 4.556 -0.001 0.000 0.273 27 H C 1.827 177.116 175.328 -0.064 0.000 0.983 27 H CA 0.274 56.286 56.048 -0.060 0.000 1.238 27 H CB 0.212 29.937 29.762 -0.061 0.000 1.412 27 H HN 0.050 nan 8.280 nan 0.000 0.562 28 I N 0.244 120.828 120.570 0.024 0.000 2.761 28 I HA -0.116 4.054 4.170 -0.001 0.000 0.261 28 I C 2.300 178.407 176.117 -0.018 0.000 1.198 28 I CA 0.542 61.832 61.300 -0.017 0.000 1.482 28 I CB 0.055 38.029 38.000 -0.044 0.000 1.100 28 I HN 0.305 nan 8.210 nan 0.000 0.445 29 A N 0.323 123.131 122.820 -0.021 0.000 2.021 29 A HA 0.066 4.385 4.320 -0.001 0.000 0.216 29 A C 2.174 179.754 177.584 -0.006 0.000 1.163 29 A CA 0.694 52.718 52.037 -0.022 0.000 0.676 29 A CB -0.202 18.775 19.000 -0.039 0.000 0.818 29 A HN 0.325 nan 8.150 nan 0.000 0.453 30 L N -0.259 120.974 121.223 0.017 0.000 2.168 30 L HA -0.049 4.291 4.340 -0.001 0.000 0.203 30 L C 2.843 179.727 176.870 0.023 0.000 1.078 30 L CA 1.436 56.297 54.840 0.035 0.000 0.780 30 L CB -0.208 41.908 42.059 0.095 0.000 0.939 30 L HN 0.544 nan 8.230 nan 0.000 0.451 31 S N -1.225 114.488 115.700 0.021 0.000 2.458 31 S HA 0.124 4.593 4.470 -0.001 0.000 0.223 31 S C 1.659 176.251 174.600 -0.014 0.000 1.019 31 S CA 0.591 58.788 58.200 -0.004 0.000 0.937 31 S CB 0.624 63.813 63.200 -0.018 0.000 0.788 31 S HN 0.492 nan 8.310 nan 0.000 0.511 32 G N 1.081 109.871 108.800 -0.016 0.000 2.225 32 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.254 32 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.254 32 G C 0.194 175.071 174.900 -0.037 0.000 0.988 32 G CA 0.372 45.458 45.100 -0.023 0.000 0.625 32 G HN 1.617 nan 8.290 nan 0.000 0.527 33 S N -0.894 114.775 115.700 -0.051 0.000 2.570 33 S HA 0.769 5.238 4.470 -0.001 0.000 0.286 33 S C 1.144 175.664 174.600 -0.132 0.000 1.099 33 S CA -0.308 57.845 58.200 -0.079 0.000 0.913 33 S CB 2.048 65.212 63.200 -0.059 0.000 1.085 33 S HN 0.301 nan 8.310 nan 0.000 0.480 34 I N 1.610 122.058 120.570 -0.204 0.000 2.315 34 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 34 I C 2.525 178.321 176.117 -0.537 0.000 1.117 34 I CA 1.238 62.336 61.300 -0.336 0.000 1.404 34 I CB -0.769 36.983 38.000 -0.414 0.000 1.071 34 I HN 0.779 nan 8.210 nan 0.000 0.419 35 S N 1.244 116.638 115.700 -0.509 0.000 2.427 35 S HA -0.346 4.124 4.470 -0.001 0.000 0.231 35 S C 1.883 176.391 174.600 -0.153 0.000 1.045 35 S CA 1.702 59.700 58.200 -0.336 0.000 1.154 35 S CB -0.887 62.413 63.200 0.166 0.000 1.093 35 S HN 0.500 nan 8.310 nan 0.000 0.422 36 Q N 1.051 120.808 119.800 -0.071 0.000 2.079 36 Q HA 0.007 4.346 4.340 -0.001 0.000 0.200 36 Q C 2.602 178.549 176.000 -0.089 0.000 0.974 36 Q CA 1.045 56.817 55.803 -0.053 0.000 0.840 36 Q CB -0.804 27.909 28.738 -0.041 0.000 0.898 36 Q HN 0.704 nan 8.270 nan 0.000 0.430 37 G N 0.926 109.665 108.800 -0.103 0.000 2.581 37 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.223 37 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.223 37 G C 1.359 176.212 174.900 -0.078 0.000 1.094 37 G CA 1.135 46.192 45.100 -0.071 0.000 0.736 37 G HN 0.430 nan 8.290 nan 0.000 0.588 38 A N 0.380 123.117 122.820 -0.138 0.000 1.871 38 A HA 0.234 4.554 4.320 -0.001 0.000 0.211 38 A C 2.186 179.742 177.584 -0.047 0.000 1.207 38 A CA 1.965 53.941 52.037 -0.100 0.000 0.620 38 A CB -0.310 18.595 19.000 -0.157 0.000 0.860 38 A HN 0.277 nan 8.150 nan 0.000 0.450 39 K N 0.777 121.155 120.400 -0.037 0.000 2.057 39 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 39 K C 0.872 177.426 176.600 -0.076 0.000 1.049 39 K CA 1.882 58.152 56.287 -0.028 0.000 0.931 39 K CB -0.584 31.911 32.500 -0.009 0.000 0.714 39 K HN 0.382 nan 8.250 nan 0.000 0.440 40 D N -0.375 119.945 120.400 -0.134 0.000 2.411 40 D HA -0.079 4.560 4.640 -0.001 0.000 0.226 40 D C 0.853 176.954 176.300 -0.332 0.000 0.988 40 D CA 1.073 54.908 54.000 -0.274 0.000 0.938 40 D CB 0.174 40.748 40.800 -0.377 0.000 0.883 40 D HN 0.386 nan 8.370 nan 0.000 0.525 41 A N -0.616 122.134 122.820 -0.116 0.000 1.949 41 A HA 0.646 4.966 4.320 -0.001 0.000 0.200 41 A C 1.270 178.854 177.584 0.001 0.000 2.254 41 A CA 0.371 52.416 52.037 0.014 0.000 1.206 41 A CB 0.334 19.400 19.000 0.111 0.000 1.110 41 A HN 0.136 nan 8.150 nan 0.000 0.628 42 G N -0.180 108.621 108.800 0.002 0.000 3.846 42 G HA2 0.551 4.511 3.960 -0.001 0.000 0.281 42 G HA3 0.551 4.511 3.960 -0.001 0.000 0.281 42 G C -0.222 174.685 174.900 0.012 0.000 1.384 42 G CA 0.228 45.330 45.100 0.004 0.000 0.641 42 G HN 1.022 nan 8.290 nan 0.000 0.458 43 I N 0.755 121.334 120.570 0.016 0.000 8.541 43 I HA -0.333 3.837 4.170 -0.001 0.000 0.126 43 I C 1.604 177.757 176.117 0.059 0.000 1.723 43 I CA 2.232 63.553 61.300 0.035 0.000 2.209 43 I CB -0.348 37.669 38.000 0.030 0.000 3.608 43 I HN 2.245 nan 8.210 nan 0.000 0.219 44 S N 0.122 115.869 115.700 0.077 0.000 3.477 44 S HA -0.323 4.147 4.470 -0.001 0.000 0.357 44 S C 1.110 175.822 174.600 0.187 0.000 1.083 44 S CA 2.009 60.274 58.200 0.108 0.000 1.042 44 S CB -2.484 60.765 63.200 0.082 0.000 0.911 44 S HN 2.124 nan 8.310 nan 0.000 0.490 45 Y N 2.159 122.475 120.300 0.026 0.000 2.278 45 Y HA -0.317 4.233 4.550 -0.001 0.000 0.276 45 Y C 1.524 177.464 175.900 0.067 0.000 1.273 45 Y CA 2.253 60.371 58.100 0.030 0.000 1.172 45 Y CB -0.453 38.012 38.460 0.008 0.000 0.943 45 Y HN 0.640 nan 8.280 nan 0.000 0.537 46 K N -0.387 120.267 120.400 0.424 0.000 2.469 46 K HA 0.167 4.487 4.320 -0.001 0.000 0.201 46 K C 1.242 177.992 176.600 0.251 0.000 1.028 46 K CA 0.695 57.178 56.287 0.327 0.000 1.170 46 K CB 0.308 32.895 32.500 0.145 0.000 0.874 46 K HN 0.277 nan 8.250 nan 0.000 0.507 47 S N -0.032 115.800 115.700 0.221 0.000 3.186 47 S HA 0.087 4.556 4.470 -0.001 0.000 0.253 47 S C 1.888 176.578 174.600 0.150 0.000 1.071 47 S CA 0.298 58.587 58.200 0.147 0.000 0.796 47 S CB 0.172 63.427 63.200 0.090 0.000 0.818 47 S HN 0.331 nan 8.310 nan 0.000 0.498 48 A N 1.749 124.645 122.820 0.128 0.000 1.969 48 A HA -0.275 4.045 4.320 -0.001 0.000 0.223 48 A C 1.740 179.425 177.584 0.169 0.000 1.218 48 A CA 2.323 54.413 52.037 0.088 0.000 0.667 48 A CB -1.227 17.781 19.000 0.013 0.000 0.826 48 A HN 0.679 nan 8.150 nan 0.000 0.472 49 W N 1.278 122.580 121.300 0.005 0.000 2.332 49 W HA -0.163 4.497 4.660 -0.000 0.000 0.321 49 W C 1.463 177.999 176.519 0.027 0.000 1.219 49 W CA 1.846 59.204 57.345 0.021 0.000 1.277 49 W CB -0.696 28.808 29.460 0.073 0.000 1.161 49 W HN 0.447 nan 8.180 nan 0.000 0.476 50 D N -0.250 120.125 120.400 -0.043 0.000 2.309 50 D HA -0.097 4.543 4.640 -0.001 0.000 0.212 50 D C 2.063 178.325 176.300 -0.064 0.000 0.968 50 D CA 1.563 55.439 54.000 -0.206 0.000 0.882 50 D CB -0.622 40.078 40.800 -0.165 0.000 0.918 50 D HN 0.253 nan 8.370 nan 0.000 0.503 51 A N 0.578 123.407 122.820 0.015 0.000 2.072 51 A HA 0.045 4.365 4.320 -0.001 0.000 0.216 51 A C 2.096 179.699 177.584 0.032 0.000 1.156 51 A CA 0.087 52.136 52.037 0.020 0.000 0.701 51 A CB -0.254 18.757 19.000 0.019 0.000 0.816 51 A HN 0.298 nan 8.150 nan 0.000 0.458 52 I N -1.388 119.229 120.570 0.078 0.000 2.703 52 I HA -0.025 4.144 4.170 -0.001 0.000 0.259 52 I C 1.593 177.779 176.117 0.115 0.000 1.151 52 I CA 1.365 62.724 61.300 0.097 0.000 1.470 52 I CB -0.143 37.950 38.000 0.154 0.000 1.112 52 I HN 0.428 nan 8.210 nan 0.000 0.437 53 N N 0.715 119.468 118.700 0.088 0.000 2.336 53 N HA -0.145 4.595 4.740 -0.001 0.000 0.189 53 N C 1.743 177.274 175.510 0.035 0.000 1.113 53 N CA 0.180 53.266 53.050 0.059 0.000 0.858 53 N CB 0.237 38.710 38.487 -0.023 0.000 0.970 53 N HN 0.501 nan 8.380 nan 0.000 0.471 54 E N 0.354 120.576 120.200 0.037 0.000 2.230 54 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 54 E C 1.670 178.355 176.600 0.142 0.000 0.987 54 E CA 0.501 56.932 56.400 0.051 0.000 0.841 54 E CB 0.172 29.892 29.700 0.033 0.000 0.783 54 E HN 0.406 nan 8.360 nan 0.000 0.481 55 M N 0.521 120.230 119.600 0.182 0.000 2.388 55 M HA 0.023 4.502 4.480 -0.001 0.000 0.265 55 M C 1.377 177.913 176.300 0.392 0.000 1.088 55 M CA 0.479 56.004 55.300 0.375 0.000 1.134 55 M CB 0.093 32.770 32.600 0.129 0.000 1.384 55 M HN 0.031 nan 8.290 nan 0.000 0.447 56 N N 0.361 119.199 118.700 0.230 0.000 2.494 56 N HA -0.121 4.619 4.740 -0.001 0.000 0.182 56 N C 1.578 177.155 175.510 0.111 0.000 1.076 56 N CA 0.902 54.067 53.050 0.192 0.000 0.908 56 N CB -0.052 38.525 38.487 0.150 0.000 0.967 56 N HN 0.418 nan 8.380 nan 0.000 0.449 57 Q N 0.538 120.398 119.800 0.099 0.000 2.165 57 Q HA 0.192 4.532 4.340 -0.001 0.000 0.197 57 Q C 1.766 177.776 176.000 0.016 0.000 0.952 57 Q CA 0.665 56.491 55.803 0.039 0.000 0.848 57 Q CB 0.108 28.864 28.738 0.030 0.000 0.931 57 Q HN 0.245 nan 8.270 nan 0.000 0.470 58 L N 0.224 121.486 121.223 0.065 0.000 2.395 58 L HA 0.045 4.384 4.340 -0.001 0.000 0.218 58 L C 1.780 178.529 176.870 -0.202 0.000 1.130 58 L CA 1.058 55.868 54.840 -0.050 0.000 0.826 58 L CB -0.052 42.013 42.059 0.010 0.000 0.941 58 L HN 0.270 nan 8.230 nan 0.000 0.451 59 S N -2.615 113.031 115.700 -0.090 0.000 2.540 59 S HA 0.081 4.551 4.470 -0.001 0.000 0.222 59 S C 1.029 175.376 174.600 -0.420 0.000 1.008 59 S CA 0.255 58.349 58.200 -0.177 0.000 0.939 59 S CB 0.643 63.963 63.200 0.201 0.000 0.865 59 S HN 0.275 nan 8.310 nan 0.000 0.499 60 E N 0.583 120.626 120.200 -0.262 0.000 3.975 60 E HA -0.229 4.121 4.350 -0.001 0.000 0.342 60 E C 0.065 176.482 176.600 -0.304 0.000 0.677 60 E CA 1.643 57.870 56.400 -0.289 0.000 1.238 60 E CB -1.937 27.550 29.700 -0.354 0.000 1.665 60 E HN 0.841 nan 8.360 nan 0.000 0.429 61 H N -0.172 118.837 119.070 -0.102 0.000 3.310 61 H HA 0.538 5.093 4.556 -0.000 0.000 0.176 61 H C 1.140 176.483 175.328 0.024 0.000 1.558 61 H CA 0.618 56.605 56.048 -0.103 0.000 1.693 61 H CB 0.212 29.796 29.762 -0.297 0.000 1.226 61 H HN 0.168 nan 8.280 nan 0.000 0.938 62 I N 0.604 121.328 120.570 0.257 0.000 2.769 62 I HA 0.077 4.247 4.170 -0.001 0.000 0.272 62 I C 0.941 177.202 176.117 0.241 0.000 1.408 62 I CA -0.264 61.160 61.300 0.205 0.000 0.925 62 I CB -0.347 37.738 38.000 0.142 0.000 1.407 62 I HN 0.417 nan 8.210 nan 0.000 0.550 63 L N 1.411 122.829 121.223 0.324 0.000 2.040 63 L HA -0.177 4.162 4.340 -0.001 0.000 0.228 63 L C 0.821 177.778 176.870 0.145 0.000 1.092 63 L CA 1.801 56.810 54.840 0.282 0.000 0.805 63 L CB -0.709 41.470 42.059 0.200 0.000 0.905 63 L HN 0.394 nan 8.230 nan 0.000 0.443 64 V N -0.862 119.123 119.914 0.118 0.000 2.628 64 V HA 0.372 4.492 4.120 -0.001 0.000 0.306 64 V C 0.113 176.258 176.094 0.085 0.000 1.045 64 V CA -0.773 61.572 62.300 0.074 0.000 0.905 64 V CB 2.372 34.223 31.823 0.045 0.000 0.997 64 V HN 0.131 nan 8.190 nan 0.000 0.436 65 E N 2.303 122.538 120.200 0.057 0.000 2.819 65 E HA 0.716 5.065 4.350 -0.001 0.000 0.241 65 E C -0.698 175.917 176.600 0.025 0.000 0.987 65 E CA -0.828 55.605 56.400 0.054 0.000 1.024 65 E CB 1.960 31.688 29.700 0.045 0.000 1.448 65 E HN 0.524 nan 8.360 nan 0.000 0.484 75 G N 0.046 108.827 108.800 -0.031 0.000 2.828 75 G HA2 0.722 4.682 3.960 -0.001 0.000 0.244 75 G HA3 0.722 4.682 3.960 -0.001 0.000 0.244 75 G C -0.569 174.301 174.900 -0.050 0.000 1.365 75 G CA 0.323 45.396 45.100 -0.045 0.000 1.041 75 G HN 1.325 nan 8.290 nan 0.000 0.560 76 A N -0.397 122.388 122.820 -0.059 0.000 2.287 76 A HA 0.627 4.947 4.320 -0.001 0.000 0.317 76 A C -0.271 177.294 177.584 -0.031 0.000 1.220 76 A CA -0.497 51.511 52.037 -0.050 0.000 0.835 76 A CB 0.959 19.914 19.000 -0.074 0.000 1.180 76 A HN 1.716 nan 8.150 nan 0.000 0.500 77 V N 2.165 122.070 119.914 -0.014 0.000 2.459 77 V HA 0.632 4.752 4.120 -0.001 0.000 0.295 77 V C 0.191 176.286 176.094 0.002 0.000 1.029 77 V CA -0.895 61.400 62.300 -0.008 0.000 0.874 77 V CB 0.744 32.566 31.823 -0.003 0.000 0.985 77 V HN 0.786 nan 8.190 nan 0.000 0.438 78 L N 3.396 124.616 121.223 -0.004 0.000 2.472 78 L HA 0.265 4.605 4.340 -0.001 0.000 0.273 78 L C 1.029 177.910 176.870 0.018 0.000 1.254 78 L CA 0.509 55.350 54.840 0.002 0.000 0.823 78 L CB 0.530 42.578 42.059 -0.019 0.000 1.096 78 L HN 0.880 nan 8.230 nan 0.000 0.521 79 T N -0.673 113.902 114.554 0.035 0.000 2.922 79 T HA 0.221 4.571 4.350 -0.001 0.000 0.281 79 T C 0.849 175.574 174.700 0.040 0.000 1.005 79 T CA -0.667 61.465 62.100 0.053 0.000 0.982 79 T CB 1.610 70.540 68.868 0.103 0.000 1.158 79 T HN 0.463 nan 8.240 nan 0.000 0.566 80 R N -0.543 119.985 120.500 0.048 0.000 2.115 80 R HA -0.027 4.312 4.340 -0.001 0.000 0.230 80 R C 1.807 178.140 176.300 0.055 0.000 1.111 80 R CA 1.264 57.386 56.100 0.037 0.000 0.976 80 R CB -0.405 29.914 30.300 0.032 0.000 0.870 80 R HN 0.661 nan 8.270 nan 0.000 0.445 81 Y N -0.649 119.615 120.300 -0.059 0.000 2.519 81 Y HA 0.235 4.785 4.550 -0.000 0.000 0.287 81 Y C 1.707 177.604 175.900 -0.006 0.000 1.128 81 Y CA 0.984 59.042 58.100 -0.071 0.000 1.282 81 Y CB -0.109 38.238 38.460 -0.188 0.000 1.027 81 Y HN 0.093 nan 8.280 nan 0.000 0.551 82 G N 0.072 108.840 108.800 -0.052 0.000 2.408 82 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.213 82 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.213 82 G C 1.406 176.227 174.900 -0.133 0.000 1.177 82 G CA 0.648 45.683 45.100 -0.109 0.000 0.802 82 G HN 0.557 nan 8.290 nan 0.000 0.533 83 Q N -0.186 119.566 119.800 -0.081 0.000 2.167 83 Q HA 0.025 4.365 4.340 -0.001 0.000 0.202 83 Q C 2.446 178.399 176.000 -0.078 0.000 0.970 83 Q CA 1.026 56.788 55.803 -0.069 0.000 0.855 83 Q CB -0.226 28.489 28.738 -0.038 0.000 0.911 83 Q HN 0.274 nan 8.270 nan 0.000 0.438 84 R N 1.400 121.844 120.500 -0.093 0.000 2.075 84 R HA -0.116 4.223 4.340 -0.001 0.000 0.230 84 R C 2.220 178.449 176.300 -0.118 0.000 1.140 84 R CA 1.437 57.487 56.100 -0.083 0.000 0.928 84 R CB -1.026 29.237 30.300 -0.062 0.000 0.834 84 R HN 0.395 nan 8.270 nan 0.000 0.429 85 L N 0.364 121.435 121.223 -0.254 0.000 2.197 85 L HA -0.115 4.225 4.340 -0.001 0.000 0.215 85 L C 2.003 178.813 176.870 -0.099 0.000 1.095 85 L CA 1.713 56.418 54.840 -0.224 0.000 0.764 85 L CB -0.402 41.406 42.059 -0.419 0.000 0.897 85 L HN 0.413 nan 8.230 nan 0.000 0.436 86 I N -1.357 119.147 120.570 -0.109 0.000 2.406 86 I HA -0.248 3.921 4.170 -0.001 0.000 0.249 86 I C 2.297 178.412 176.117 -0.003 0.000 1.122 86 I CA 0.955 62.211 61.300 -0.074 0.000 1.431 86 I CB 0.113 38.053 38.000 -0.100 0.000 1.087 86 I HN 0.400 nan 8.210 nan 0.000 0.424 87 Q N -0.169 119.623 119.800 -0.014 0.000 2.172 87 Q HA -0.182 4.158 4.340 -0.001 0.000 0.200 87 Q C 1.982 177.997 176.000 0.025 0.000 0.964 87 Q CA 1.104 56.911 55.803 0.006 0.000 0.855 87 Q CB -0.060 28.674 28.738 -0.007 0.000 0.918 87 Q HN 0.373 nan 8.270 nan 0.000 0.444 88 L N -0.689 120.551 121.223 0.028 0.000 2.109 88 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 88 L C 1.991 178.890 176.870 0.047 0.000 1.086 88 L CA 1.624 56.485 54.840 0.035 0.000 0.760 88 L CB -0.554 41.528 42.059 0.039 0.000 0.910 88 L HN 0.182 nan 8.230 nan 0.000 0.437 89 Y N 0.534 120.813 120.300 -0.036 0.000 2.133 89 Y HA -0.214 4.335 4.550 -0.001 0.000 0.287 89 Y C 2.155 178.033 175.900 -0.036 0.000 1.134 89 Y CA 2.126 60.204 58.100 -0.036 0.000 1.133 89 Y CB -0.429 37.993 38.460 -0.063 0.000 0.987 89 Y HN 0.303 nan 8.280 nan 0.000 0.502 90 D N 0.321 120.856 120.400 0.225 0.000 2.123 90 D HA -0.222 4.418 4.640 -0.001 0.000 0.196 90 D C 2.306 178.608 176.300 0.003 0.000 0.992 90 D CA 1.501 55.573 54.000 0.121 0.000 0.833 90 D CB -0.418 40.435 40.800 0.088 0.000 0.954 90 D HN 0.408 nan 8.370 nan 0.000 0.455 91 L N -0.001 121.221 121.223 -0.000 0.000 1.970 91 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 91 L C 2.159 179.000 176.870 -0.048 0.000 1.071 91 L CA 0.977 55.809 54.840 -0.013 0.000 0.751 91 L CB -0.242 41.818 42.059 0.002 0.000 0.889 91 L HN 0.126 nan 8.230 nan 0.000 0.432 92 L N -0.033 121.137 121.223 -0.088 0.000 2.187 92 L HA -0.161 4.178 4.340 -0.001 0.000 0.213 92 L C 2.431 179.186 176.870 -0.192 0.000 1.100 92 L CA 1.865 56.627 54.840 -0.131 0.000 0.765 92 L CB -0.667 41.291 42.059 -0.169 0.000 0.904 92 L HN 0.263 nan 8.230 nan 0.000 0.437 93 A N -1.370 121.308 122.820 -0.236 0.000 1.969 93 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 93 A C 2.148 179.664 177.584 -0.113 0.000 1.169 93 A CA 1.549 53.456 52.037 -0.217 0.000 0.635 93 A CB -0.333 18.568 19.000 -0.164 0.000 0.810 93 A HN 0.649 nan 8.150 nan 0.000 0.445 94 Q N -0.418 119.339 119.800 -0.072 0.000 2.008 94 Q HA -0.015 4.325 4.340 -0.001 0.000 0.196 94 Q C 2.039 178.008 176.000 -0.052 0.000 0.973 94 Q CA 1.271 57.050 55.803 -0.040 0.000 0.826 94 Q CB -0.354 28.377 28.738 -0.012 0.000 0.894 94 Q HN 0.683 nan 8.270 nan 0.000 0.439 95 I N 1.321 121.865 120.570 -0.043 0.000 2.113 95 I HA -0.384 3.786 4.170 -0.001 0.000 0.242 95 I C 2.494 178.506 176.117 -0.174 0.000 1.057 95 I CA 1.354 62.628 61.300 -0.045 0.000 1.314 95 I CB -0.487 37.516 38.000 0.005 0.000 1.022 95 I HN 0.268 nan 8.210 nan 0.000 0.408 96 Q N 0.020 119.727 119.800 -0.156 0.000 2.167 96 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 96 Q C 2.107 178.025 176.000 -0.136 0.000 0.970 96 Q CA 1.452 57.149 55.803 -0.177 0.000 0.855 96 Q CB -0.331 28.319 28.738 -0.148 0.000 0.911 96 Q HN 0.524 nan 8.270 nan 0.000 0.438 97 Q N 1.085 120.826 119.800 -0.100 0.000 2.016 97 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 97 Q C 1.888 177.884 176.000 -0.006 0.000 0.978 97 Q CA 1.544 57.323 55.803 -0.039 0.000 0.833 97 Q CB 0.038 28.756 28.738 -0.033 0.000 0.895 97 Q HN 0.138 nan 8.270 nan 0.000 0.427 98 K N -0.199 120.165 120.400 -0.060 0.000 1.987 98 K HA -0.187 4.133 4.320 -0.001 0.000 0.216 98 K C 2.051 178.548 176.600 -0.172 0.000 1.051 98 K CA 1.297 57.549 56.287 -0.058 0.000 0.942 98 K CB -0.618 31.875 32.500 -0.013 0.000 0.722 98 K HN 0.312 nan 8.250 nan 0.000 0.444 99 A N 1.394 123.900 122.820 -0.522 0.000 1.929 99 A HA -0.264 4.056 4.320 -0.001 0.000 0.221 99 A C 2.057 179.483 177.584 -0.264 0.000 1.211 99 A CA 2.034 53.557 52.037 -0.857 0.000 0.657 99 A CB -0.941 17.415 19.000 -1.074 0.000 0.827 99 A HN 0.404 nan 8.150 nan 0.000 0.462 100 F N 1.096 120.897 119.950 -0.248 0.000 2.031 100 F HA -0.172 4.355 4.527 -0.001 0.000 0.295 100 F C 2.066 177.816 175.800 -0.083 0.000 1.133 100 F CA 2.228 60.148 58.000 -0.134 0.000 1.188 100 F CB -0.421 38.515 39.000 -0.106 0.000 0.974 100 F HN 0.275 nan 8.300 nan 0.000 0.473 101 D N 0.091 120.493 120.400 0.002 0.000 2.133 101 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 101 D C 2.506 178.744 176.300 -0.103 0.000 0.997 101 D CA 1.837 55.797 54.000 -0.067 0.000 0.840 101 D CB -0.651 40.174 40.800 0.041 0.000 0.947 101 D HN 0.263 nan 8.370 nan 0.000 0.452 102 V N 0.815 120.698 119.914 -0.051 0.000 2.358 102 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 102 V C 2.336 178.407 176.094 -0.038 0.000 1.047 102 V CA 1.082 63.382 62.300 -0.001 0.000 1.035 102 V CB -0.237 31.651 31.823 0.108 0.000 0.658 102 V HN 0.107 nan 8.190 nan 0.000 0.452 103 L N -0.420 120.753 121.223 -0.084 0.000 2.270 103 L HA 0.107 4.446 4.340 -0.001 0.000 0.210 103 L C 1.564 178.307 176.870 -0.211 0.000 1.104 103 L CA 0.915 55.693 54.840 -0.103 0.000 0.804 103 L CB -0.943 41.070 42.059 -0.076 0.000 0.937 103 L HN 0.147 nan 8.230 nan 0.000 0.450 104 S N 1.096 116.569 115.700 -0.379 0.000 3.106 104 S HA -0.016 4.454 4.470 -0.001 0.000 0.304 104 S C 0.181 174.639 174.600 -0.237 0.000 1.118 104 S CA 0.236 58.150 58.200 -0.476 0.000 1.403 104 S CB -0.682 62.088 63.200 -0.716 0.000 1.555 104 S HN 0.205 nan 8.310 nan 0.000 0.584 105 D N 0.897 121.196 120.400 -0.167 0.000 2.497 105 D HA 0.327 4.966 4.640 -0.001 0.000 0.243 105 D C -1.031 175.226 176.300 -0.072 0.000 1.039 105 D CA -0.599 53.344 54.000 -0.095 0.000 1.052 105 D CB 1.574 42.335 40.800 -0.065 0.000 1.344 105 D HN 0.187 nan 8.370 nan 0.000 0.553 106 D N 0.863 121.235 120.400 -0.046 0.000 2.462 106 D HA 0.229 4.869 4.640 -0.001 0.000 0.245 106 D C -1.096 175.190 176.300 -0.023 0.000 1.122 106 D CA -0.234 53.747 54.000 -0.032 0.000 0.864 106 D CB 0.469 41.256 40.800 -0.023 0.000 1.098 106 D HN 0.421 nan 8.370 nan 0.000 0.541 107 D N 2.283 122.670 120.400 -0.022 0.000 2.778 107 D HA -0.171 4.469 4.640 -0.001 0.000 0.246 107 D C -0.919 175.374 176.300 -0.012 0.000 1.107 107 D CA 0.876 54.867 54.000 -0.015 0.000 0.732 107 D CB -0.549 40.245 40.800 -0.009 0.000 1.055 107 D HN 0.374 nan 8.370 nan 0.000 0.429 108 A N 1.187 123.997 122.820 -0.016 0.000 3.370 108 A HA 0.530 4.849 4.320 -0.001 0.000 0.295 108 A C -0.239 177.339 177.584 -0.010 0.000 1.030 108 A CA -0.568 51.464 52.037 -0.008 0.000 0.883 108 A CB 0.336 19.331 19.000 -0.008 0.000 1.191 108 A HN 0.155 nan 8.150 nan 0.000 0.507 109 L N 0.908 122.123 121.223 -0.013 0.000 2.380 109 L HA 0.374 4.714 4.340 -0.001 0.000 0.273 109 L C -1.712 175.137 176.870 -0.035 0.000 1.138 109 L CA -0.819 54.008 54.840 -0.022 0.000 0.832 109 L CB 0.485 42.530 42.059 -0.023 0.000 1.124 109 L HN 0.279 nan 8.230 nan 0.000 0.454 110 P HA 0.236 nan 4.420 nan 0.000 0.227 110 P C 0.014 177.215 177.300 -0.165 0.000 1.801 110 P CA -0.403 62.631 63.100 -0.111 0.000 0.971 110 P CB 0.224 31.881 31.700 -0.072 0.000 1.653 111 L N 0.720 121.870 121.223 -0.121 0.000 3.737 111 L HA -0.313 4.027 4.340 -0.001 0.000 0.418 111 L C 0.436 177.253 176.870 -0.088 0.000 1.216 111 L CA 1.246 56.022 54.840 -0.108 0.000 0.915 111 L CB -2.300 39.666 42.059 -0.155 0.000 1.834 111 L HN 0.674 nan 8.230 nan 0.000 0.943 112 N N -2.210 116.451 118.700 -0.064 0.000 2.701 112 N HA -0.261 4.478 4.740 -0.001 0.000 0.250 112 N C 0.022 175.505 175.510 -0.045 0.000 1.046 112 N CA 0.648 53.674 53.050 -0.040 0.000 0.733 112 N CB -1.032 37.441 38.487 -0.024 0.000 0.973 112 N HN 0.647 nan 8.380 nan 0.000 0.541 113 S N -0.283 115.371 115.700 -0.076 0.000 2.454 113 S HA 0.384 4.854 4.470 -0.001 0.000 0.306 113 S C 0.919 175.487 174.600 -0.052 0.000 1.100 113 S CA -0.940 57.215 58.200 -0.075 0.000 1.087 113 S CB 1.598 64.718 63.200 -0.134 0.000 1.019 113 S HN 0.345 nan 8.310 nan 0.000 0.480 114 L N 5.714 126.927 121.223 -0.017 0.000 2.043 114 L HA -0.034 4.306 4.340 -0.001 0.000 0.212 114 L C 1.942 178.807 176.870 -0.007 0.000 1.075 114 L CA 1.832 56.678 54.840 0.010 0.000 0.752 114 L CB -0.844 41.228 42.059 0.023 0.000 0.891 114 L HN 0.835 nan 8.230 nan 0.000 0.432 115 L N -0.283 120.927 121.223 -0.022 0.000 1.932 115 L HA -0.189 4.151 4.340 -0.001 0.000 0.217 115 L C 2.562 179.408 176.870 -0.040 0.000 1.077 115 L CA 2.389 57.223 54.840 -0.010 0.000 0.765 115 L CB -1.259 40.813 42.059 0.022 0.000 0.888 115 L HN 0.272 nan 8.230 nan 0.000 0.433 116 A N -0.776 121.934 122.820 -0.184 0.000 1.997 116 A HA -0.265 4.055 4.320 -0.001 0.000 0.221 116 A C 2.352 179.863 177.584 -0.122 0.000 1.172 116 A CA 2.524 54.341 52.037 -0.366 0.000 0.645 116 A CB -1.302 17.305 19.000 -0.655 0.000 0.813 116 A HN 0.694 nan 8.150 nan 0.000 0.454 117 A N -0.233 122.549 122.820 -0.063 0.000 1.855 117 A HA 0.060 4.379 4.320 -0.001 0.000 0.213 117 A C 1.978 179.577 177.584 0.026 0.000 1.195 117 A CA 1.382 53.438 52.037 0.033 0.000 0.610 117 A CB -0.457 18.591 19.000 0.079 0.000 0.837 117 A HN 0.379 nan 8.150 nan 0.000 0.444 118 I N 1.618 122.144 120.570 -0.073 0.000 2.208 118 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 118 I C 2.845 178.622 176.117 -0.567 0.000 1.097 118 I CA 2.127 63.165 61.300 -0.438 0.000 1.363 118 I CB -1.655 36.202 38.000 -0.239 0.000 1.051 118 I HN 0.534 nan 8.210 nan 0.000 0.413 119 S N 1.517 117.090 115.700 -0.211 0.000 2.400 119 S HA -0.191 4.278 4.470 -0.001 0.000 0.232 119 S C 1.997 176.527 174.600 -0.117 0.000 1.025 119 S CA 0.833 58.964 58.200 -0.114 0.000 0.993 119 S CB -0.423 62.834 63.200 0.095 0.000 0.808 119 S HN 0.444 nan 8.310 nan 0.000 0.478 120 R N 0.574 121.026 120.500 -0.081 0.000 2.115 120 R HA 0.047 4.387 4.340 -0.001 0.000 0.226 120 R C 2.035 178.366 176.300 0.052 0.000 1.100 120 R CA 1.531 57.641 56.100 0.016 0.000 0.980 120 R CB -0.536 29.817 30.300 0.089 0.000 0.875 120 R HN 0.812 nan 8.270 nan 0.000 0.445 121 F N -0.132 119.829 119.950 0.019 0.000 2.712 121 F HA 0.306 4.832 4.527 -0.001 0.000 0.297 121 F C 1.129 176.936 175.800 0.013 0.000 1.114 121 F CA -0.715 57.293 58.000 0.013 0.000 1.305 121 F CB -0.407 38.600 39.000 0.012 0.000 1.086 121 F HN -0.191 nan 8.300 nan 0.000 0.599 122 S N 1.703 117.080 115.700 -0.537 0.000 2.598 122 S HA 0.375 4.844 4.470 -0.001 0.000 0.267 122 S C 0.187 174.714 174.600 -0.123 0.000 1.189 122 S CA -0.745 57.285 58.200 -0.283 0.000 1.010 122 S CB -0.031 62.915 63.200 -0.424 0.000 1.084 122 S HN 0.292 nan 8.310 nan 0.000 0.541 123 L N 1.532 122.705 121.223 -0.083 0.000 2.693 123 L HA -0.032 4.308 4.340 -0.001 0.000 0.292 123 L C 0.426 177.260 176.870 -0.060 0.000 1.243 123 L CA 0.434 55.242 54.840 -0.052 0.000 0.903 123 L CB -0.064 41.968 42.059 -0.044 0.000 1.160 123 L HN 0.600 nan 8.230 nan 0.000 0.496 124 Q N 2.546 122.320 119.800 -0.043 0.000 2.316 124 Q HA 0.381 4.721 4.340 -0.001 0.000 0.264 124 Q C -0.125 175.843 176.000 -0.053 0.000 0.987 124 Q CA -0.467 55.307 55.803 -0.048 0.000 0.852 124 Q CB 2.042 30.760 28.738 -0.034 0.000 1.287 124 Q HN 0.690 nan 8.270 nan 0.000 0.448 125 T N -2.147 112.365 114.554 -0.070 0.000 2.944 125 T HA 0.309 4.659 4.350 -0.001 0.000 0.284 125 T C 1.141 175.786 174.700 -0.091 0.000 1.010 125 T CA -0.478 61.576 62.100 -0.075 0.000 1.025 125 T CB 1.107 69.925 68.868 -0.084 0.000 1.079 125 T HN 0.493 nan 8.240 nan 0.000 0.516 126 S N -0.099 115.546 115.700 -0.092 0.000 2.562 126 S HA 0.290 4.759 4.470 -0.001 0.000 0.221 126 S C 1.166 175.671 174.600 -0.158 0.000 0.975 126 S CA -0.254 57.878 58.200 -0.112 0.000 0.918 126 S CB -0.668 62.471 63.200 -0.102 0.000 0.772 126 S HN 1.127 nan 8.310 nan 0.000 0.531 127 A N 2.500 125.218 122.820 -0.169 0.000 2.545 127 A HA 0.315 4.635 4.320 -0.001 0.000 0.253 127 A C 1.308 178.738 177.584 -0.257 0.000 1.074 127 A CA -0.453 51.447 52.037 -0.229 0.000 0.760 127 A CB 0.138 19.009 19.000 -0.215 0.000 1.005 127 A HN 0.303 nan 8.150 nan 0.000 0.506 128 R N 1.505 121.842 120.500 -0.272 0.000 2.276 128 R HA 0.007 4.346 4.340 -0.001 0.000 0.203 128 R C -0.526 175.588 176.300 -0.310 0.000 1.017 128 R CA 0.495 56.451 56.100 -0.240 0.000 1.010 128 R CB -0.144 30.038 30.300 -0.196 0.000 0.900 128 R HN 0.703 nan 8.270 nan 0.000 0.469 129 N N 1.698 120.119 118.700 -0.466 0.000 2.524 129 N HA 0.186 4.925 4.740 -0.001 0.000 0.261 129 N C -0.982 173.882 175.510 -1.077 0.000 0.998 129 N CA -0.162 52.393 53.050 -0.825 0.000 0.915 129 N CB 1.845 39.780 38.487 -0.921 0.000 1.187 129 N HN 0.004 nan 8.380 nan 0.000 0.507 130 Q N 1.821 120.968 119.800 -1.089 0.000 2.294 130 Q HA 0.394 4.734 4.340 -0.001 0.000 0.264 130 Q C -1.060 174.437 176.000 -0.838 0.000 0.992 130 Q CA -0.649 54.637 55.803 -0.862 0.000 0.747 130 Q CB 2.246 30.656 28.738 -0.546 0.000 1.262 130 Q HN 0.431 nan 8.270 nan 0.000 0.452 131 W N 2.670 123.785 121.300 -0.308 0.000 2.702 131 W HA 0.447 5.106 4.660 -0.000 0.000 0.331 131 W C -0.728 175.616 176.519 -0.292 0.000 1.049 131 W CA -1.186 55.998 57.345 -0.268 0.000 1.230 131 W CB 0.760 30.168 29.460 -0.086 0.000 1.408 131 W HN 0.494 nan 8.180 nan 0.000 0.492 132 F N 1.816 121.896 119.950 0.218 0.000 2.412 132 F HA 0.594 5.120 4.527 -0.001 0.000 0.348 132 F C 1.084 176.962 175.800 0.131 0.000 1.102 132 F CA 0.225 58.302 58.000 0.129 0.000 1.196 132 F CB 0.744 39.795 39.000 0.084 0.000 1.144 132 F HN 0.284 nan 8.300 nan 0.000 0.541 133 G N 0.592 109.557 108.800 0.276 0.000 2.788 133 G HA2 0.675 4.634 3.960 -0.001 0.000 0.293 133 G HA3 0.675 4.634 3.960 -0.001 0.000 0.293 133 G C -1.650 173.335 174.900 0.142 0.000 1.392 133 G CA -0.853 44.358 45.100 0.186 0.000 0.810 133 G HN 0.469 nan 8.290 nan 0.000 0.508 134 T N 0.738 115.354 114.554 0.104 0.000 2.928 134 T HA 0.429 4.778 4.350 -0.001 0.000 0.296 134 T C -0.040 174.699 174.700 0.066 0.000 1.000 134 T CA -0.258 61.889 62.100 0.079 0.000 0.989 134 T CB 1.400 70.306 68.868 0.063 0.000 1.005 134 T HN 0.473 nan 8.240 nan 0.000 0.442 135 I N 3.186 123.791 120.570 0.059 0.000 2.598 135 I HA 0.101 4.270 4.170 -0.001 0.000 0.284 135 I C 1.848 177.989 176.117 0.040 0.000 1.140 135 I CA 0.052 61.382 61.300 0.050 0.000 1.420 135 I CB 0.745 38.772 38.000 0.045 0.000 1.387 135 I HN 0.866 nan 8.210 nan 0.000 0.553 136 T N 1.961 116.537 114.554 0.036 0.000 2.990 136 T HA 0.537 4.887 4.350 -0.001 0.000 0.249 136 T C 0.436 175.148 174.700 0.020 0.000 1.039 136 T CA 0.269 62.385 62.100 0.027 0.000 1.036 136 T CB 0.467 69.350 68.868 0.024 0.000 0.994 136 T HN 0.697 nan 8.240 nan 0.000 0.489 137 A N 0.459 123.291 122.820 0.019 0.000 2.557 137 A HA 0.877 5.197 4.320 -0.001 0.000 0.292 137 A C -1.235 176.350 177.584 0.002 0.000 1.139 137 A CA -1.158 50.883 52.037 0.006 0.000 0.665 137 A CB 1.398 20.397 19.000 -0.002 0.000 1.285 137 A HN 0.453 nan 8.150 nan 0.000 0.433 138 R N 0.219 120.702 120.500 -0.028 0.000 3.737 138 R HA 0.304 4.644 4.340 -0.001 0.000 0.240 138 R C -2.093 174.110 176.300 -0.162 0.000 1.044 138 R CA -0.011 56.062 56.100 -0.046 0.000 1.164 138 R CB 0.832 31.123 30.300 -0.015 0.000 1.244 138 R HN 1.056 nan 8.270 nan 0.000 0.537 139 D N 1.538 121.840 120.400 -0.163 0.000 2.466 139 D HA 0.214 4.854 4.640 -0.001 0.000 0.262 139 D C 0.387 176.479 176.300 -0.347 0.000 1.177 139 D CA -0.262 53.541 54.000 -0.328 0.000 1.035 139 D CB 0.578 41.301 40.800 -0.128 0.000 1.105 139 D HN 0.607 nan 8.370 nan 0.000 0.551 140 H N -1.699 117.386 119.070 0.025 0.000 2.594 140 H HA 0.214 4.770 4.556 -0.001 0.000 0.279 140 H C -0.454 174.883 175.328 0.015 0.000 1.042 140 H CA -0.402 55.656 56.048 0.016 0.000 1.177 140 H CB -0.430 29.340 29.762 0.013 0.000 1.524 140 H HN 0.373 nan 8.280 nan 0.000 0.537 141 D N 2.259 122.705 120.400 0.075 0.000 2.583 141 D HA -0.076 4.564 4.640 -0.001 0.000 0.232 141 D C 1.095 177.423 176.300 0.047 0.000 1.128 141 D CA 0.398 54.432 54.000 0.058 0.000 0.859 141 D CB 0.989 41.816 40.800 0.046 0.000 1.169 141 D HN 0.216 nan 8.370 nan 0.000 0.481 142 D N 1.964 122.389 120.400 0.040 0.000 2.104 142 D HA -0.124 4.516 4.640 -0.001 0.000 0.194 142 D C 1.833 178.140 176.300 0.012 0.000 0.994 142 D CA 0.978 54.994 54.000 0.027 0.000 0.830 142 D CB 0.139 40.952 40.800 0.022 0.000 0.959 142 D HN 0.192 nan 8.370 nan 0.000 0.452 143 V N 0.010 119.927 119.914 0.006 0.000 2.339 143 V HA -0.067 4.052 4.120 -0.001 0.000 0.234 143 V C 1.103 177.181 176.094 -0.026 0.000 1.053 143 V CA 0.711 63.007 62.300 -0.008 0.000 1.042 143 V CB -0.192 31.627 31.823 -0.006 0.000 0.678 143 V HN 0.112 nan 8.190 nan 0.000 0.475 144 Q N 0.612 120.390 119.800 -0.037 0.000 2.341 144 Q HA 0.373 4.713 4.340 -0.001 0.000 0.268 144 Q C -0.871 175.056 176.000 -0.120 0.000 1.013 144 Q CA -0.367 55.382 55.803 -0.090 0.000 0.798 144 Q CB 1.448 30.121 28.738 -0.107 0.000 1.253 144 Q HN 0.567 nan 8.270 nan 0.000 0.457 145 Q N 1.925 121.639 119.800 -0.143 0.000 2.185 145 Q HA 0.436 4.775 4.340 -0.001 0.000 0.225 145 Q C -0.749 175.078 176.000 -0.288 0.000 0.983 145 Q CA -0.755 54.977 55.803 -0.119 0.000 0.950 145 Q CB 1.372 30.078 28.738 -0.052 0.000 1.176 145 Q HN 0.570 nan 8.270 nan 0.000 0.510 146 H N 0.136 119.189 119.070 -0.028 0.000 2.689 146 H HA 0.385 4.941 4.556 -0.000 0.000 0.346 146 H C -1.078 174.236 175.328 -0.023 0.000 1.037 146 H CA -0.511 55.524 56.048 -0.022 0.000 1.234 146 H CB 1.785 31.532 29.762 -0.025 0.000 1.572 146 H HN 0.476 nan 8.280 nan 0.000 0.524 147 V N 0.843 120.813 119.914 0.094 0.000 2.667 147 V HA 0.534 4.654 4.120 -0.001 0.000 0.308 147 V C -0.354 175.784 176.094 0.073 0.000 1.048 147 V CA -0.869 61.467 62.300 0.061 0.000 0.928 147 V CB 2.159 34.007 31.823 0.041 0.000 1.004 147 V HN 0.576 nan 8.190 nan 0.000 0.444 148 D N 2.459 122.891 120.400 0.052 0.000 2.217 148 D HA 0.694 5.334 4.640 -0.001 0.000 0.243 148 D C -0.599 175.733 176.300 0.054 0.000 1.054 148 D CA -0.141 53.888 54.000 0.049 0.000 0.838 148 D CB 2.105 42.921 40.800 0.027 0.000 1.162 148 D HN 0.641 nan 8.370 nan 0.000 0.472 149 V N 2.292 122.246 119.914 0.067 0.000 2.715 149 V HA 0.492 4.611 4.120 -0.001 0.000 0.310 149 V C -0.866 175.267 176.094 0.066 0.000 1.054 149 V CA -0.942 61.404 62.300 0.076 0.000 0.928 149 V CB 1.886 33.774 31.823 0.108 0.000 1.007 149 V HN 0.360 nan 8.190 nan 0.000 0.437 150 L N 4.849 126.110 121.223 0.063 0.000 2.345 150 L HA 0.551 4.891 4.340 -0.001 0.000 0.274 150 L C -0.289 176.620 176.870 0.066 0.000 0.999 150 L CA 0.143 55.012 54.840 0.049 0.000 0.849 150 L CB 0.860 42.941 42.059 0.037 0.000 1.220 150 L HN 0.537 nan 8.230 nan 0.000 0.422 151 L N 3.507 124.768 121.223 0.063 0.000 2.472 151 L HA 0.131 4.471 4.340 -0.001 0.000 0.273 151 L C 1.534 178.452 176.870 0.081 0.000 1.254 151 L CA 0.243 55.135 54.840 0.085 0.000 0.823 151 L CB 0.291 42.374 42.059 0.039 0.000 1.096 151 L HN 0.820 nan 8.230 nan 0.000 0.521 152 A N 0.746 123.637 122.820 0.119 0.000 2.176 152 A HA -0.069 4.251 4.320 -0.001 0.000 0.214 152 A C 0.759 178.380 177.584 0.061 0.000 1.327 152 A CA 0.836 52.933 52.037 0.101 0.000 1.015 152 A CB -0.975 18.113 19.000 0.147 0.000 0.818 152 A HN 0.821 nan 8.150 nan 0.000 0.500 153 D N -3.079 117.344 120.400 0.037 0.000 2.520 153 D HA 0.158 4.797 4.640 -0.001 0.000 0.223 153 D C 1.025 177.330 176.300 0.009 0.000 1.186 153 D CA 0.509 54.518 54.000 0.015 0.000 0.821 153 D CB -0.917 39.878 40.800 -0.007 0.000 1.072 153 D HN 0.534 nan 8.370 nan 0.000 0.518 154 G N 1.361 110.171 108.800 0.017 0.000 2.309 154 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.286 154 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.286 154 G C 0.804 175.706 174.900 0.004 0.000 1.002 154 G CA 1.450 46.558 45.100 0.013 0.000 0.786 154 G HN 0.500 nan 8.290 nan 0.000 0.511 155 K N -1.220 119.177 120.400 -0.004 0.000 2.448 155 K HA 0.137 4.456 4.320 -0.001 0.000 0.220 155 K C 1.254 177.844 176.600 -0.018 0.000 1.259 155 K CA 0.657 56.937 56.287 -0.012 0.000 0.810 155 K CB 0.033 32.521 32.500 -0.019 0.000 1.540 155 K HN 0.371 nan 8.250 nan 0.000 0.434 156 T N 1.990 116.525 114.554 -0.032 0.000 2.799 156 T HA 0.288 4.637 4.350 -0.001 0.000 0.296 156 T C -0.137 174.553 174.700 -0.016 0.000 0.947 156 T CA -0.464 61.613 62.100 -0.039 0.000 1.141 156 T CB 0.540 69.359 68.868 -0.082 0.000 0.891 156 T HN 0.023 nan 8.240 nan 0.000 0.533 157 R N 2.676 123.171 120.500 -0.009 0.000 2.294 157 R HA 0.616 4.956 4.340 -0.001 0.000 0.319 157 R C -0.305 176.006 176.300 0.018 0.000 0.984 157 R CA -0.674 55.432 56.100 0.010 0.000 0.861 157 R CB 1.235 31.537 30.300 0.003 0.000 1.104 157 R HN 0.592 nan 8.270 nan 0.000 0.451 158 L N 1.937 123.195 121.223 0.057 0.000 2.334 158 L HA 0.550 4.889 4.340 -0.001 0.000 0.270 158 L C -0.169 176.748 176.870 0.078 0.000 1.018 158 L CA -0.915 53.979 54.840 0.090 0.000 0.811 158 L CB 1.750 43.931 42.059 0.204 0.000 1.271 158 L HN 0.442 nan 8.230 nan 0.000 0.443 159 K N 1.329 121.771 120.400 0.070 0.000 2.376 159 K HA 0.681 5.000 4.320 -0.001 0.000 0.257 159 K C -1.635 175.045 176.600 0.134 0.000 0.939 159 K CA -0.484 55.851 56.287 0.079 0.000 0.809 159 K CB 1.988 34.503 32.500 0.025 0.000 1.121 159 K HN 0.355 nan 8.250 nan 0.000 0.425 160 V N 1.853 121.856 119.914 0.149 0.000 2.864 160 V HA 0.739 4.859 4.120 -0.001 0.000 0.314 160 V C -0.740 175.400 176.094 0.076 0.000 1.073 160 V CA -1.070 61.306 62.300 0.126 0.000 0.956 160 V CB 1.786 33.663 31.823 0.092 0.000 1.023 160 V HN 0.906 nan 8.190 nan 0.000 0.435 161 A N 4.496 127.292 122.820 -0.041 0.000 2.318 161 A HA 0.953 5.272 4.320 -0.001 0.000 0.317 161 A C -0.728 176.741 177.584 -0.192 0.000 1.159 161 A CA -0.510 51.344 52.037 -0.305 0.000 0.799 161 A CB 0.826 19.610 19.000 -0.360 0.000 1.194 161 A HN 0.993 nan 8.150 nan 0.000 0.479 162 I N -0.588 119.863 120.570 -0.197 0.000 2.969 162 I HA 0.726 4.896 4.170 -0.001 0.000 0.307 162 I C 0.186 176.236 176.117 -0.112 0.000 1.149 162 I CA -0.842 60.386 61.300 -0.119 0.000 1.008 162 I CB 2.194 40.151 38.000 -0.072 0.000 1.232 162 I HN 0.568 nan 8.210 nan 0.000 0.435 163 T N 0.726 115.233 114.554 -0.078 0.000 2.926 163 T HA 0.385 4.735 4.350 -0.001 0.000 0.307 163 T C 1.234 175.908 174.700 -0.042 0.000 1.059 163 T CA 0.008 62.073 62.100 -0.059 0.000 1.122 163 T CB 1.525 70.366 68.868 -0.044 0.000 0.972 163 T HN 0.893 nan 8.240 nan 0.000 0.545 164 A N 1.746 124.548 122.820 -0.030 0.000 1.948 164 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 164 A C 2.444 180.025 177.584 -0.005 0.000 1.177 164 A CA 1.822 53.853 52.037 -0.011 0.000 0.636 164 A CB -0.943 18.057 19.000 0.000 0.000 0.815 164 A HN 0.956 nan 8.150 nan 0.000 0.449 165 Q N -0.567 119.228 119.800 -0.009 0.000 2.124 165 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 165 Q C 2.357 178.353 176.000 -0.006 0.000 0.977 165 Q CA 1.642 57.442 55.803 -0.005 0.000 0.850 165 Q CB -0.226 28.508 28.738 -0.007 0.000 0.901 165 Q HN 0.638 nan 8.270 nan 0.000 0.429 166 S N 0.421 116.113 115.700 -0.013 0.000 2.406 166 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 166 S C 1.913 176.508 174.600 -0.007 0.000 1.020 166 S CA 0.923 59.116 58.200 -0.013 0.000 0.965 166 S CB -0.311 62.875 63.200 -0.023 0.000 0.798 166 S HN 0.613 nan 8.310 nan 0.000 0.488 167 G N 1.230 110.026 108.800 -0.008 0.000 2.402 167 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.216 167 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.216 167 G C 1.474 176.382 174.900 0.013 0.000 1.162 167 G CA 0.876 45.977 45.100 0.001 0.000 0.777 167 G HN 0.565 nan 8.290 nan 0.000 0.539 168 A N 0.473 123.302 122.820 0.014 0.000 1.903 168 A HA 0.172 4.492 4.320 -0.001 0.000 0.213 168 A C 2.265 179.857 177.584 0.013 0.000 1.185 168 A CA 1.430 53.478 52.037 0.018 0.000 0.628 168 A CB -0.402 18.609 19.000 0.018 0.000 0.830 168 A HN 0.307 nan 8.150 nan 0.000 0.446 169 R N -0.309 120.196 120.500 0.009 0.000 2.211 169 R HA -0.064 4.276 4.340 -0.001 0.000 0.240 169 R C 1.100 177.405 176.300 0.009 0.000 1.144 169 R CA 1.503 57.608 56.100 0.007 0.000 0.992 169 R CB -0.261 30.041 30.300 0.003 0.000 0.869 169 R HN 0.524 nan 8.270 nan 0.000 0.462 170 L N -1.199 120.030 121.223 0.010 0.000 2.638 170 L HA 0.312 4.652 4.340 -0.001 0.000 0.232 170 L C 0.838 177.718 176.870 0.018 0.000 1.099 170 L CA 0.251 55.099 54.840 0.013 0.000 0.883 170 L CB 0.661 42.727 42.059 0.011 0.000 1.136 170 L HN 0.394 nan 8.230 nan 0.000 0.492 171 G N 1.836 110.648 108.800 0.019 0.000 2.324 171 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.292 171 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.292 171 G C 0.008 174.923 174.900 0.026 0.000 1.079 171 G CA -0.253 44.861 45.100 0.023 0.000 1.026 171 G HN 0.236 nan 8.290 nan 0.000 0.506 172 L N 1.131 122.370 121.223 0.026 0.000 2.399 172 L HA 0.324 4.664 4.340 -0.001 0.000 0.257 172 L C -0.057 176.832 176.870 0.032 0.000 1.236 172 L CA -0.360 54.497 54.840 0.029 0.000 1.144 172 L CB -0.116 41.957 42.059 0.024 0.000 1.379 172 L HN 0.209 nan 8.230 nan 0.000 0.414 173 D N 0.726 121.147 120.400 0.034 0.000 2.414 173 D HA 0.139 4.778 4.640 -0.001 0.000 0.241 173 D C -0.204 176.116 176.300 0.034 0.000 1.008 173 D CA -0.672 53.350 54.000 0.036 0.000 1.001 173 D CB 1.602 42.426 40.800 0.040 0.000 1.277 173 D HN 0.257 nan 8.370 nan 0.000 0.538 174 E N -0.323 119.897 120.200 0.033 0.000 2.760 174 E HA 0.035 4.385 4.350 -0.001 0.000 0.268 174 E C 0.930 177.548 176.600 0.030 0.000 0.935 174 E CA 1.147 57.566 56.400 0.030 0.000 0.960 174 E CB 0.038 29.755 29.700 0.028 0.000 0.931 174 E HN 0.671 nan 8.360 nan 0.000 0.483 175 G N 3.498 112.317 108.800 0.031 0.000 2.304 175 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.252 175 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.252 175 G C 0.317 175.237 174.900 0.034 0.000 1.014 175 G CA 0.523 45.641 45.100 0.031 0.000 0.619 175 G HN 0.637 nan 8.290 nan 0.000 0.525 176 K N 2.303 122.725 120.400 0.036 0.000 2.489 176 K HA 0.360 4.680 4.320 -0.001 0.000 0.278 176 K C 0.396 177.025 176.600 0.049 0.000 1.000 176 K CA 0.314 56.624 56.287 0.039 0.000 1.012 176 K CB 0.158 32.680 32.500 0.038 0.000 0.903 176 K HN 0.487 nan 8.250 nan 0.000 0.485 177 E N 2.906 123.136 120.200 0.051 0.000 2.167 177 E HA 0.262 4.612 4.350 -0.001 0.000 0.284 177 E C -0.521 176.133 176.600 0.089 0.000 1.016 177 E CA -0.781 55.660 56.400 0.070 0.000 0.817 177 E CB 1.041 30.774 29.700 0.055 0.000 1.080 177 E HN 0.473 nan 8.360 nan 0.000 0.397 178 V N 0.944 120.929 119.914 0.118 0.000 3.126 178 V HA 0.595 4.715 4.120 -0.001 0.000 0.314 178 V C -0.803 175.392 176.094 0.169 0.000 1.138 178 V CA -1.138 61.234 62.300 0.119 0.000 1.034 178 V CB 1.966 33.840 31.823 0.084 0.000 1.075 178 V HN 0.579 nan 8.190 nan 0.000 0.442 179 L N 2.602 123.887 121.223 0.103 0.000 2.333 179 L HA 0.563 4.903 4.340 -0.001 0.000 0.280 179 L C -1.149 175.684 176.870 -0.062 0.000 1.004 179 L CA -0.777 54.059 54.840 -0.008 0.000 0.820 179 L CB 1.617 43.641 42.059 -0.058 0.000 1.247 179 L HN 0.608 nan 8.230 nan 0.000 0.416 180 I N 6.080 126.599 120.570 -0.084 0.000 2.352 180 I HA 0.246 4.415 4.170 -0.001 0.000 0.290 180 I C -0.001 175.979 176.117 -0.229 0.000 1.036 180 I CA -0.220 61.045 61.300 -0.058 0.000 1.336 180 I CB 1.259 39.332 38.000 0.121 0.000 1.407 180 I HN 0.479 nan 8.210 nan 0.000 0.497 181 L N 7.550 128.671 121.223 -0.169 0.000 2.280 181 L HA 0.431 4.771 4.340 -0.001 0.000 0.287 181 L C -0.624 176.150 176.870 -0.159 0.000 1.023 181 L CA -0.629 54.088 54.840 -0.206 0.000 0.819 181 L CB 1.561 43.553 42.059 -0.112 0.000 1.212 181 L HN 0.341 nan 8.230 nan 0.000 0.420 182 L N 4.933 125.976 121.223 -0.300 0.000 2.415 182 L HA 0.381 4.720 4.340 -0.001 0.000 0.268 182 L C -0.144 176.583 176.870 -0.240 0.000 0.984 182 L CA -0.253 54.460 54.840 -0.211 0.000 0.853 182 L CB 1.315 43.088 42.059 -0.476 0.000 1.215 182 L HN 0.421 nan 8.230 nan 0.000 0.419 183 K N 2.830 123.146 120.400 -0.139 0.000 2.355 183 K HA 0.336 4.656 4.320 -0.001 0.000 0.270 183 K C 1.185 177.430 176.600 -0.592 0.000 1.003 183 K CA 0.679 56.606 56.287 -0.600 0.000 0.957 183 K CB 1.456 33.064 32.500 -1.488 0.000 0.939 183 K HN 0.805 nan 8.250 nan 0.000 0.482 184 A N 5.443 127.960 122.820 -0.506 0.000 1.892 184 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 184 A C -0.864 176.495 177.584 -0.375 0.000 1.188 184 A CA 1.245 53.064 52.037 -0.363 0.000 0.631 184 A CB -1.366 17.469 19.000 -0.274 0.000 0.822 184 A HN 0.739 nan 8.150 nan 0.000 0.447 185 P HA -0.123 nan 4.420 nan 0.000 0.223 185 P C 0.533 177.683 177.300 -0.251 0.000 1.144 185 P CA 0.820 63.665 63.100 -0.425 0.000 0.783 185 P CB -0.074 31.322 31.700 -0.505 0.000 0.771 186 W N -1.341 119.907 121.300 -0.088 0.000 3.290 186 W HA 0.255 4.915 4.660 -0.001 0.000 0.287 186 W C -0.168 176.301 176.519 -0.084 0.000 1.288 186 W CA -0.080 57.224 57.345 -0.069 0.000 1.725 186 W CB -0.430 28.998 29.460 -0.053 0.000 1.103 186 W HN -0.280 nan 8.180 nan 0.000 0.670 187 V N 0.647 120.565 119.914 0.007 0.000 2.417 187 V HA 0.768 4.888 4.120 -0.001 0.000 0.291 187 V C 0.603 176.590 176.094 -0.178 0.000 1.024 187 V CA -0.684 61.579 62.300 -0.061 0.000 0.861 187 V CB 1.096 32.874 31.823 -0.075 0.000 0.985 187 V HN -0.013 nan 8.190 nan 0.000 0.436 188 G N 4.141 112.654 108.800 -0.477 0.000 2.509 188 G HA2 0.820 4.780 3.960 -0.001 0.000 0.328 188 G HA3 0.820 4.780 3.960 -0.001 0.000 0.328 188 G C -1.024 173.792 174.900 -0.140 0.000 1.194 188 G CA -0.637 44.177 45.100 -0.477 0.000 0.967 188 G HN 0.592 nan 8.290 nan 0.000 0.488 189 I N 0.603 121.290 120.570 0.195 0.000 2.529 189 I HA 0.317 4.487 4.170 -0.001 0.000 0.284 189 I C -0.091 176.188 176.117 0.271 0.000 1.088 189 I CA -0.371 61.086 61.300 0.260 0.000 1.062 189 I CB 2.228 40.304 38.000 0.126 0.000 1.218 189 I HN 0.566 nan 8.210 nan 0.000 0.442 190 T N 2.969 117.679 114.554 0.261 0.000 2.724 190 T HA 0.449 4.798 4.350 -0.001 0.000 0.274 190 T C 0.052 174.778 174.700 0.044 0.000 0.984 190 T CA -0.017 62.147 62.100 0.106 0.000 1.024 190 T CB 2.184 71.037 68.868 -0.025 0.000 1.320 190 T HN 0.683 nan 8.240 nan 0.000 0.555 191 Q N -0.450 119.351 119.800 0.002 0.000 2.043 191 Q HA 0.159 4.499 4.340 -0.001 0.000 0.219 191 Q C -0.953 175.029 176.000 -0.030 0.000 0.762 191 Q CA -0.247 55.552 55.803 -0.006 0.000 0.943 191 Q CB 0.846 29.587 28.738 0.005 0.000 1.194 191 Q HN 0.528 nan 8.270 nan 0.000 0.447 192 D N 1.962 122.331 120.400 -0.051 0.000 2.402 192 D HA -0.009 4.631 4.640 -0.001 0.000 0.235 192 D C 0.834 177.080 176.300 -0.090 0.000 1.226 192 D CA 0.291 54.254 54.000 -0.062 0.000 0.918 192 D CB 0.888 41.648 40.800 -0.068 0.000 1.043 192 D HN -0.002 nan 8.370 nan 0.000 0.506 193 E N 2.586 122.746 120.200 -0.068 0.000 2.284 193 E HA -0.220 4.130 4.350 -0.001 0.000 0.200 193 E C 1.624 178.169 176.600 -0.092 0.000 1.008 193 E CA 0.784 57.140 56.400 -0.073 0.000 0.829 193 E CB -0.072 29.599 29.700 -0.049 0.000 0.744 193 E HN 0.635 nan 8.360 nan 0.000 0.491 194 A N 0.521 123.288 122.820 -0.088 0.000 1.930 194 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 194 A C 2.563 180.069 177.584 -0.130 0.000 1.175 194 A CA 1.286 53.270 52.037 -0.088 0.000 0.627 194 A CB -0.341 18.619 19.000 -0.066 0.000 0.815 194 A HN 0.155 nan 8.150 nan 0.000 0.443 195 V N -0.259 119.541 119.914 -0.190 0.000 2.283 195 V HA -0.155 3.965 4.120 -0.001 0.000 0.243 195 V C 3.025 178.852 176.094 -0.446 0.000 1.039 195 V CA 1.713 63.817 62.300 -0.328 0.000 1.016 195 V CB -1.400 30.162 31.823 -0.435 0.000 0.650 195 V HN 0.583 nan 8.190 nan 0.000 0.449 196 A N -0.260 122.330 122.820 -0.385 0.000 1.851 196 A HA -0.323 3.997 4.320 -0.001 0.000 0.216 196 A C 2.168 179.665 177.584 -0.145 0.000 1.195 196 A CA 2.209 54.087 52.037 -0.265 0.000 0.622 196 A CB -0.734 18.187 19.000 -0.131 0.000 0.831 196 A HN 0.605 nan 8.150 nan 0.000 0.444 197 Q N -1.002 118.729 119.800 -0.114 0.000 2.297 197 Q HA -0.209 4.130 4.340 -0.001 0.000 0.208 197 Q C 1.821 177.775 176.000 -0.077 0.000 0.981 197 Q CA 1.478 57.233 55.803 -0.080 0.000 0.876 197 Q CB -0.298 28.400 28.738 -0.067 0.000 0.921 197 Q HN 0.806 nan 8.270 nan 0.000 0.446 198 N N -0.063 118.582 118.700 -0.092 0.000 2.409 198 N HA -0.004 4.736 4.740 -0.001 0.000 0.179 198 N C -0.280 175.208 175.510 -0.037 0.000 1.032 198 N CA 0.458 53.468 53.050 -0.066 0.000 0.898 198 N CB 0.219 38.664 38.487 -0.071 0.000 0.971 198 N HN 0.171 nan 8.380 nan 0.000 0.441 199 A N 0.115 122.919 122.820 -0.027 0.000 2.363 199 A HA 0.177 4.496 4.320 -0.001 0.000 0.270 199 A C 0.536 178.092 177.584 -0.047 0.000 1.121 199 A CA -0.535 51.521 52.037 0.030 0.000 0.800 199 A CB 0.351 19.467 19.000 0.193 0.000 1.052 199 A HN 0.347 nan 8.150 nan 0.000 0.493 200 D N 0.979 121.343 120.400 -0.059 0.000 2.239 200 D HA -0.111 4.529 4.640 -0.001 0.000 0.202 200 D C -0.005 176.189 176.300 -0.177 0.000 0.993 200 D CA 1.470 55.412 54.000 -0.097 0.000 0.874 200 D CB 0.041 40.802 40.800 -0.066 0.000 0.922 200 D HN 0.555 nan 8.370 nan 0.000 0.464 201 N N 0.514 119.030 118.700 -0.307 0.000 2.238 201 N HA 0.276 5.016 4.740 -0.001 0.000 0.302 201 N C -0.758 174.516 175.510 -0.393 0.000 1.072 201 N CA -0.381 52.342 53.050 -0.544 0.000 0.792 201 N CB 2.519 40.175 38.487 -1.385 0.000 1.425 201 N HN 0.082 nan 8.380 nan 0.000 0.478 202 Q N 0.753 120.412 119.800 -0.235 0.000 2.327 202 Q HA 0.500 4.840 4.340 -0.001 0.000 0.265 202 Q C -1.836 174.168 176.000 0.007 0.000 0.993 202 Q CA -0.737 55.045 55.803 -0.035 0.000 0.885 202 Q CB 1.649 30.377 28.738 -0.016 0.000 1.379 202 Q HN 0.429 nan 8.270 nan 0.000 0.408 203 L N 2.726 124.004 121.223 0.091 0.000 2.471 203 L HA 0.492 4.832 4.340 -0.001 0.000 0.263 203 L C -2.534 174.371 176.870 0.058 0.000 0.985 203 L CA -1.991 52.883 54.840 0.057 0.000 0.868 203 L CB 1.963 44.059 42.059 0.061 0.000 1.203 203 L HN 0.454 nan 8.230 nan 0.000 0.429 204 P HA 0.255 nan 4.420 nan 0.000 0.267 204 P C 0.049 177.363 177.300 0.023 0.000 1.200 204 P CA 0.096 63.213 63.100 0.028 0.000 0.772 204 P CB 1.198 32.904 31.700 0.010 0.000 0.855 205 G N 1.213 110.033 108.800 0.032 0.000 2.650 205 G HA2 0.679 4.639 3.960 -0.001 0.000 0.310 205 G HA3 0.679 4.639 3.960 -0.001 0.000 0.310 205 G C -1.860 173.059 174.900 0.031 0.000 1.270 205 G CA -0.551 44.566 45.100 0.029 0.000 0.810 205 G HN 0.403 nan 8.290 nan 0.000 0.493 206 I N 0.902 121.491 120.570 0.032 0.000 2.571 206 I HA 0.292 4.462 4.170 -0.001 0.000 0.286 206 I C -0.315 175.825 176.117 0.038 0.000 1.134 206 I CA -0.566 60.753 61.300 0.031 0.000 1.052 206 I CB 2.181 40.196 38.000 0.025 0.000 1.237 206 I HN 0.321 nan 8.210 nan 0.000 0.435 207 I N 4.856 125.449 120.570 0.038 0.000 2.821 207 I HA -0.105 4.065 4.170 -0.001 0.000 0.294 207 I C 1.426 177.572 176.117 0.048 0.000 1.210 207 I CA 0.684 62.008 61.300 0.041 0.000 1.430 207 I CB 0.726 38.743 38.000 0.029 0.000 1.356 207 I HN 0.763 nan 8.210 nan 0.000 0.563 208 S N 3.976 119.716 115.700 0.067 0.000 2.506 208 S HA 0.099 4.568 4.470 -0.001 0.000 0.219 208 S C 0.229 174.921 174.600 0.153 0.000 1.031 208 S CA -0.074 58.177 58.200 0.084 0.000 0.911 208 S CB 0.166 63.408 63.200 0.071 0.000 0.812 208 S HN 0.800 nan 8.310 nan 0.000 0.497 209 H N -0.615 118.461 119.070 0.010 0.000 3.068 209 H HA 0.654 5.210 4.556 -0.001 0.000 0.342 209 H C -2.095 173.235 175.328 0.004 0.000 1.284 209 H CA -0.863 55.189 56.048 0.005 0.000 1.181 209 H CB 1.288 31.051 29.762 0.002 0.000 1.898 209 H HN 0.212 nan 8.280 nan 0.000 0.540 210 I N 3.153 123.300 120.570 -0.704 0.000 2.529 210 I HA 0.161 4.331 4.170 -0.001 0.000 0.284 210 I C -0.908 174.879 176.117 -0.549 0.000 1.088 210 I CA -0.595 60.439 61.300 -0.444 0.000 1.062 210 I CB 1.950 39.821 38.000 -0.215 0.000 1.218 210 I HN 0.510 nan 8.210 nan 0.000 0.442 211 E N 6.608 126.613 120.200 -0.326 0.000 2.046 211 E HA 0.298 4.648 4.350 -0.001 0.000 0.279 211 E C -0.626 175.917 176.600 -0.095 0.000 0.989 211 E CA -0.490 55.813 56.400 -0.161 0.000 0.798 211 E CB 0.623 30.303 29.700 -0.035 0.000 1.086 211 E HN 0.281 nan 8.360 nan 0.000 0.399 212 R N 2.638 123.091 120.500 -0.078 0.000 2.410 212 R HA 0.608 4.947 4.340 -0.001 0.000 0.288 212 R C 0.194 176.475 176.300 -0.032 0.000 1.051 212 R CA -0.217 55.853 56.100 -0.050 0.000 1.021 212 R CB 1.584 31.858 30.300 -0.043 0.000 1.032 212 R HN 0.665 nan 8.270 nan 0.000 0.481 213 G N -0.643 108.141 108.800 -0.027 0.000 2.949 213 G HA2 0.447 4.407 3.960 -0.001 0.000 0.285 213 G HA3 0.447 4.407 3.960 -0.001 0.000 0.285 213 G C 0.249 175.139 174.900 -0.017 0.000 1.395 213 G CA 0.009 45.097 45.100 -0.021 0.000 0.901 213 G HN 0.475 nan 8.290 nan 0.000 0.519 214 A N -1.022 121.790 122.820 -0.014 0.000 1.933 214 A HA 0.118 4.438 4.320 -0.001 0.000 0.218 214 A C 1.664 179.242 177.584 -0.011 0.000 1.175 214 A CA 2.219 54.249 52.037 -0.011 0.000 0.628 214 A CB -0.223 18.772 19.000 -0.010 0.000 0.814 214 A HN 0.647 nan 8.150 nan 0.000 0.444 215 E N -2.480 117.711 120.200 -0.014 0.000 2.535 215 E HA 0.094 4.444 4.350 -0.001 0.000 0.216 215 E C -0.368 176.221 176.600 -0.017 0.000 0.845 215 E CA -0.143 56.249 56.400 -0.013 0.000 1.306 215 E CB 0.430 30.123 29.700 -0.011 0.000 1.291 215 E HN 0.387 nan 8.360 nan 0.000 0.635 216 Q N 0.292 120.078 119.800 -0.023 0.000 2.377 216 Q HA 0.456 4.796 4.340 -0.001 0.000 0.271 216 Q C -0.743 175.236 176.000 -0.035 0.000 1.077 216 Q CA -0.437 55.348 55.803 -0.031 0.000 0.820 216 Q CB 2.389 31.103 28.738 -0.040 0.000 1.347 216 Q HN 0.085 nan 8.270 nan 0.000 0.444 217 C N 0.457 119.733 119.300 -0.039 0.000 2.529 217 C HA 0.503 4.963 4.460 -0.001 0.000 0.329 217 C C 0.157 175.116 174.990 -0.052 0.000 1.194 217 C CA -0.610 58.381 59.018 -0.046 0.000 1.779 217 C CB 1.641 29.355 27.740 -0.044 0.000 2.322 217 C HN 0.797 nan 8.230 nan 0.000 0.500 218 E N 1.286 121.452 120.200 -0.056 0.000 2.149 218 E HA 0.456 4.805 4.350 -0.001 0.000 0.255 218 E C -1.328 175.244 176.600 -0.047 0.000 0.888 218 E CA -0.090 56.282 56.400 -0.047 0.000 0.742 218 E CB 1.032 30.715 29.700 -0.029 0.000 1.164 218 E HN 0.541 nan 8.360 nan 0.000 0.422 219 V N 5.903 125.795 119.914 -0.037 0.000 2.432 219 V HA 0.263 4.383 4.120 -0.001 0.000 0.275 219 V C 0.140 176.241 176.094 0.011 0.000 1.043 219 V CA -0.430 61.856 62.300 -0.022 0.000 0.925 219 V CB 1.018 32.835 31.823 -0.011 0.000 0.985 219 V HN 0.597 nan 8.190 nan 0.000 0.466 220 L N 6.087 127.333 121.223 0.039 0.000 2.276 220 L HA 0.579 4.919 4.340 -0.001 0.000 0.286 220 L C -0.201 176.708 176.870 0.066 0.000 1.024 220 L CA -0.046 54.833 54.840 0.065 0.000 0.826 220 L CB 1.329 43.451 42.059 0.105 0.000 1.211 220 L HN 0.614 nan 8.230 nan 0.000 0.422 221 M N 3.195 122.833 119.600 0.063 0.000 2.268 221 M HA 0.603 5.083 4.480 -0.001 0.000 0.344 221 M C -0.330 176.007 176.300 0.061 0.000 1.106 221 M CA -0.469 54.868 55.300 0.062 0.000 1.010 221 M CB 1.756 34.396 32.600 0.067 0.000 1.649 221 M HN 0.652 nan 8.290 nan 0.000 0.443 222 A N 6.371 129.221 122.820 0.050 0.000 2.302 222 A HA 0.519 4.839 4.320 -0.001 0.000 0.295 222 A C -0.554 177.047 177.584 0.028 0.000 1.235 222 A CA -0.589 51.472 52.037 0.041 0.000 0.876 222 A CB -0.036 18.984 19.000 0.034 0.000 1.133 222 A HN 0.947 nan 8.150 nan 0.000 0.533 223 L N 4.690 125.925 121.223 0.019 0.000 2.417 223 L HA 0.220 4.559 4.340 -0.001 0.000 0.268 223 L C -0.783 176.078 176.870 -0.015 0.000 1.158 223 L CA -1.600 53.231 54.840 -0.014 0.000 0.819 223 L CB 0.822 42.844 42.059 -0.061 0.000 1.112 223 L HN 0.583 nan 8.230 nan 0.000 0.458 224 P HA -0.253 nan 4.420 nan 0.000 0.219 224 P C 0.867 178.157 177.300 -0.016 0.000 1.144 224 P CA 1.273 64.363 63.100 -0.017 0.000 0.806 224 P CB 0.170 31.857 31.700 -0.023 0.000 0.771 225 D N 0.349 120.733 120.400 -0.028 0.000 2.104 225 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 225 D C 1.639 177.940 176.300 0.001 0.000 0.994 225 D CA 2.331 56.319 54.000 -0.019 0.000 0.830 225 D CB -0.517 40.263 40.800 -0.032 0.000 0.959 225 D HN 0.288 nan 8.370 nan 0.000 0.452 226 G N 0.006 108.810 108.800 0.006 0.000 2.205 226 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.180 226 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.180 226 G C 0.568 175.484 174.900 0.027 0.000 1.004 226 G CA 0.369 45.478 45.100 0.016 0.000 0.670 226 G HN 0.453 nan 8.290 nan 0.000 0.496 227 Q N -0.246 119.574 119.800 0.034 0.000 2.897 227 Q HA 0.684 5.024 4.340 -0.001 0.000 0.201 227 Q C -0.209 175.830 176.000 0.065 0.000 1.137 227 Q CA 0.461 56.299 55.803 0.059 0.000 0.620 227 Q CB 0.504 29.296 28.738 0.089 0.000 4.785 227 Q HN 0.194 nan 8.270 nan 0.000 0.362 228 T N 0.752 115.365 114.554 0.099 0.000 3.395 228 T HA 0.360 4.709 4.350 -0.001 0.000 0.330 228 T C -1.453 173.335 174.700 0.147 0.000 1.076 228 T CA -0.526 61.632 62.100 0.097 0.000 1.070 228 T CB 0.829 69.737 68.868 0.067 0.000 1.119 228 T HN 0.358 nan 8.240 nan 0.000 0.462 229 L N 2.902 124.215 121.223 0.149 0.000 2.357 229 L HA 0.849 5.189 4.340 -0.001 0.000 0.273 229 L C -0.404 176.522 176.870 0.094 0.000 1.080 229 L CA -0.400 54.559 54.840 0.199 0.000 0.803 229 L CB 0.785 42.969 42.059 0.209 0.000 1.174 229 L HN 0.855 nan 8.230 nan 0.000 0.443 230 C N 4.938 124.262 119.300 0.041 0.000 2.408 230 C HA 0.930 5.390 4.460 -0.001 0.000 0.321 230 C C -0.148 174.807 174.990 -0.058 0.000 1.245 230 C CA -0.129 58.879 59.018 -0.017 0.000 1.523 230 C CB 0.362 28.070 27.740 -0.053 0.000 2.178 230 C HN 0.990 nan 8.230 nan 0.000 0.488 231 A N 4.131 126.920 122.820 -0.052 0.000 2.422 231 A HA 0.775 5.095 4.320 -0.001 0.000 0.302 231 A C -0.341 177.192 177.584 -0.086 0.000 1.041 231 A CA -0.252 51.737 52.037 -0.080 0.000 0.708 231 A CB 1.369 20.342 19.000 -0.045 0.000 1.257 231 A HN 0.809 nan 8.150 nan 0.000 0.414 232 T N 2.205 116.686 114.554 -0.121 0.000 2.781 232 T HA 0.492 4.841 4.350 -0.001 0.000 0.305 232 T C -0.352 174.298 174.700 -0.084 0.000 1.001 232 T CA -0.130 61.905 62.100 -0.108 0.000 0.950 232 T CB 0.395 69.176 68.868 -0.145 0.000 0.955 232 T HN 0.463 nan 8.240 nan 0.000 0.471 233 V N 6.816 126.697 119.914 -0.054 0.000 2.435 233 V HA 0.375 4.495 4.120 -0.001 0.000 0.290 233 V C -2.283 173.798 176.094 -0.023 0.000 1.030 233 V CA -2.573 59.708 62.300 -0.031 0.000 0.881 233 V CB 1.540 33.355 31.823 -0.013 0.000 0.983 233 V HN 0.596 nan 8.190 nan 0.000 0.445 234 P HA 0.064 nan 4.420 nan 0.000 0.271 234 P C 1.092 178.390 177.300 -0.002 0.000 1.216 234 P CA -0.110 62.986 63.100 -0.006 0.000 0.771 234 P CB 0.775 32.478 31.700 0.005 0.000 0.864 235 V N 1.415 121.325 119.914 -0.007 0.000 2.660 235 V HA -0.303 3.817 4.120 -0.001 0.000 0.257 235 V C 1.846 177.941 176.094 0.003 0.000 1.088 235 V CA 2.105 64.401 62.300 -0.006 0.000 1.106 235 V CB -1.328 30.490 31.823 -0.008 0.000 0.686 235 V HN 0.602 nan 8.190 nan 0.000 0.481 236 N N 1.762 120.466 118.700 0.007 0.000 2.104 236 N HA -0.222 4.517 4.740 -0.001 0.000 0.190 236 N C 1.516 177.039 175.510 0.021 0.000 1.024 236 N CA 2.175 55.233 53.050 0.013 0.000 0.853 236 N CB -0.121 38.375 38.487 0.016 0.000 1.008 236 N HN 0.790 nan 8.380 nan 0.000 0.424 237 E N -0.769 119.446 120.200 0.026 0.000 2.496 237 E HA 0.283 4.633 4.350 -0.001 0.000 0.200 237 E C -0.443 176.179 176.600 0.037 0.000 1.016 237 E CA -0.298 56.126 56.400 0.041 0.000 0.962 237 E CB 0.773 30.509 29.700 0.059 0.000 1.071 237 E HN 0.346 nan 8.360 nan 0.000 0.457 238 A N 0.787 123.619 122.820 0.020 0.000 2.806 238 A HA 0.103 4.423 4.320 -0.001 0.000 0.266 238 A C 1.324 178.911 177.584 0.006 0.000 0.926 238 A CA -0.377 51.668 52.037 0.013 0.000 1.068 238 A CB -0.387 18.613 19.000 -0.001 0.000 1.189 238 A HN 0.203 nan 8.150 nan 0.000 0.481 239 T N -2.757 111.804 114.554 0.011 0.000 3.014 239 T HA -0.041 4.308 4.350 -0.001 0.000 0.263 239 T C 1.556 176.259 174.700 0.006 0.000 1.078 239 T CA 1.557 63.660 62.100 0.006 0.000 1.135 239 T CB -0.251 68.622 68.868 0.008 0.000 0.895 239 T HN 0.782 nan 8.240 nan 0.000 0.480 240 S N 0.378 116.084 115.700 0.010 0.000 2.559 240 S HA 0.415 4.885 4.470 -0.001 0.000 0.226 240 S C 0.341 174.947 174.600 0.010 0.000 1.000 240 S CA -0.774 57.432 58.200 0.010 0.000 0.948 240 S CB -0.527 62.680 63.200 0.012 0.000 0.870 240 S HN 0.437 nan 8.310 nan 0.000 0.497 241 L N 2.264 123.492 121.223 0.010 0.000 2.319 241 L HA 0.478 4.818 4.340 -0.001 0.000 0.280 241 L C 0.201 177.070 176.870 -0.002 0.000 1.099 241 L CA -0.089 54.756 54.840 0.009 0.000 0.828 241 L CB 0.950 43.015 42.059 0.011 0.000 1.150 241 L HN 0.382 nan 8.230 nan 0.000 0.442 242 Q N 2.266 122.066 119.800 0.001 0.000 2.552 242 Q HA 0.332 4.672 4.340 -0.001 0.000 0.289 242 Q C -1.128 174.872 176.000 -0.000 0.000 1.097 242 Q CA -0.796 55.005 55.803 -0.004 0.000 0.812 242 Q CB 2.265 31.003 28.738 0.001 0.000 1.460 242 Q HN 0.547 nan 8.270 nan 0.000 0.452 243 Q N -0.405 119.395 119.800 0.001 0.000 2.261 243 Q HA 0.414 4.754 4.340 -0.001 0.000 0.252 243 Q C -0.052 175.960 176.000 0.021 0.000 0.915 243 Q CA 0.923 56.735 55.803 0.014 0.000 0.915 243 Q CB 0.644 29.395 28.738 0.023 0.000 1.204 243 Q HN 0.927 nan 8.270 nan 0.000 0.421 244 G N 2.733 111.549 108.800 0.027 0.000 2.160 244 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.244 244 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.244 244 G C -0.255 174.657 174.900 0.020 0.000 1.022 244 G CA 0.385 45.500 45.100 0.024 0.000 0.741 244 G HN 0.595 nan 8.290 nan 0.000 0.508 245 Q N -0.492 119.320 119.800 0.021 0.000 2.245 245 Q HA 0.479 4.818 4.340 -0.001 0.000 0.256 245 Q C -0.188 175.826 176.000 0.022 0.000 0.942 245 Q CA -0.836 54.979 55.803 0.019 0.000 0.896 245 Q CB 0.527 29.276 28.738 0.018 0.000 1.272 245 Q HN 0.327 nan 8.270 nan 0.000 0.442 246 N N 2.078 120.789 118.700 0.019 0.000 2.399 246 N HA 0.190 4.929 4.740 -0.001 0.000 0.259 246 N C -0.789 174.736 175.510 0.025 0.000 1.160 246 N CA -0.120 52.942 53.050 0.020 0.000 0.946 246 N CB 0.849 39.344 38.487 0.013 0.000 1.156 246 N HN 0.323 nan 8.380 nan 0.000 0.489 247 V N -0.577 119.358 119.914 0.035 0.000 3.158 247 V HA 0.737 4.857 4.120 -0.001 0.000 0.315 247 V C -0.007 176.123 176.094 0.060 0.000 1.148 247 V CA -0.792 61.537 62.300 0.048 0.000 1.042 247 V CB 2.107 33.967 31.823 0.062 0.000 1.101 247 V HN 0.364 nan 8.190 nan 0.000 0.448 248 T N 1.809 116.412 114.554 0.082 0.000 2.847 248 T HA 0.769 5.119 4.350 -0.001 0.000 0.291 248 T C -0.072 174.749 174.700 0.202 0.000 0.998 248 T CA 0.144 62.306 62.100 0.104 0.000 0.967 248 T CB 1.087 69.992 68.868 0.061 0.000 0.954 248 T HN 1.309 nan 8.240 nan 0.000 0.441 249 A N 3.580 126.528 122.820 0.213 0.000 2.354 249 A HA 0.747 5.067 4.320 -0.001 0.000 0.269 249 A C -0.733 177.094 177.584 0.403 0.000 1.109 249 A CA -0.448 51.760 52.037 0.284 0.000 0.800 249 A CB 0.002 19.139 19.000 0.229 0.000 1.045 249 A HN 0.892 nan 8.150 nan 0.000 0.489 250 Y N -0.291 120.159 120.300 0.250 0.000 2.534 250 Y HA 0.796 5.346 4.550 -0.000 0.000 0.345 250 Y C -1.106 175.028 175.900 0.389 0.000 1.031 250 Y CA -2.475 55.749 58.100 0.207 0.000 1.022 250 Y CB 0.934 39.431 38.460 0.062 0.000 1.292 250 Y HN 0.846 nan 8.280 nan 0.000 0.459 251 F N -0.440 119.568 119.950 0.097 0.000 2.711 251 F HA 0.703 5.229 4.527 -0.000 0.000 0.313 251 F C -1.555 174.314 175.800 0.116 0.000 1.141 251 F CA -1.672 56.358 58.000 0.049 0.000 0.941 251 F CB 0.930 39.978 39.000 0.081 0.000 1.349 251 F HN 0.473 nan 8.300 nan 0.000 0.464 252 N N -0.315 118.502 118.700 0.195 0.000 2.478 252 N HA 0.656 5.396 4.740 -0.001 0.000 0.275 252 N C 0.686 176.269 175.510 0.122 0.000 1.221 252 N CA -0.013 53.089 53.050 0.088 0.000 0.979 252 N CB 1.473 40.010 38.487 0.083 0.000 1.202 252 N HN 0.868 nan 8.380 nan 0.000 0.564 253 A N -0.052 122.821 122.820 0.088 0.000 1.968 253 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 253 A C 0.981 178.618 177.584 0.088 0.000 1.169 253 A CA 1.512 53.626 52.037 0.128 0.000 0.638 253 A CB -0.472 18.649 19.000 0.202 0.000 0.812 253 A HN 0.785 nan 8.150 nan 0.000 0.446 254 D N -0.116 120.307 120.400 0.038 0.000 2.319 254 D HA -0.012 4.628 4.640 -0.001 0.000 0.230 254 D C 0.927 177.146 176.300 -0.135 0.000 1.094 254 D CA 0.913 54.883 54.000 -0.050 0.000 0.856 254 D CB -0.493 40.273 40.800 -0.057 0.000 0.915 254 D HN 0.403 nan 8.370 nan 0.000 0.517 255 S N -0.986 114.657 115.700 -0.095 0.000 2.602 255 S HA 0.372 4.842 4.470 -0.001 0.000 0.240 255 S C 0.073 174.588 174.600 -0.143 0.000 0.992 255 S CA -0.590 57.447 58.200 -0.271 0.000 0.971 255 S CB 0.185 63.295 63.200 -0.150 0.000 0.855 255 S HN 0.015 nan 8.310 nan 0.000 0.481 256 V N 1.923 121.814 119.914 -0.038 0.000 2.656 256 V HA 0.545 4.665 4.120 -0.001 0.000 0.307 256 V C -0.420 175.664 176.094 -0.017 0.000 1.051 256 V CA -0.846 61.472 62.300 0.029 0.000 0.893 256 V CB 1.816 33.725 31.823 0.144 0.000 0.999 256 V HN 0.444 nan 8.190 nan 0.000 0.426 257 I N 4.513 125.075 120.570 -0.013 0.000 2.460 257 I HA 0.507 4.677 4.170 -0.001 0.000 0.298 257 I C -0.581 175.528 176.117 -0.014 0.000 0.989 257 I CA -0.582 60.704 61.300 -0.023 0.000 1.173 257 I CB 1.946 39.934 38.000 -0.019 0.000 1.338 257 I HN 0.424 nan 8.210 nan 0.000 0.456 258 I N 4.472 125.037 120.570 -0.009 0.000 2.412 258 I HA 0.528 4.697 4.170 -0.001 0.000 0.296 258 I C -0.079 176.035 176.117 -0.005 0.000 0.987 258 I CA -0.519 60.782 61.300 0.002 0.000 1.180 258 I CB 1.899 39.908 38.000 0.016 0.000 1.340 258 I HN 0.567 nan 8.210 nan 0.000 0.455 259 A N 4.433 127.252 122.820 -0.002 0.000 2.332 259 A HA 0.686 5.006 4.320 -0.001 0.000 0.300 259 A C -0.425 177.173 177.584 0.024 0.000 1.153 259 A CA -0.412 51.625 52.037 -0.001 0.000 0.764 259 A CB 1.523 20.510 19.000 -0.021 0.000 1.174 259 A HN 0.655 nan 8.150 nan 0.000 0.467 260 T N 1.755 116.322 114.554 0.022 0.000 2.883 260 T HA 0.675 5.025 4.350 -0.001 0.000 0.284 260 T C -0.652 174.061 174.700 0.022 0.000 1.041 260 T CA -0.534 61.585 62.100 0.032 0.000 1.007 260 T CB 0.662 69.548 68.868 0.031 0.000 1.220 260 T HN 0.509 nan 8.240 nan 0.000 0.552 261 L N 2.140 123.378 121.223 0.025 0.000 2.292 261 L HA 0.430 4.769 4.340 -0.001 0.000 0.284 261 L C 0.913 177.792 176.870 0.016 0.000 1.065 261 L CA -0.342 54.508 54.840 0.017 0.000 0.806 261 L CB 0.894 42.965 42.059 0.019 0.000 1.175 261 L HN 1.100 nan 8.230 nan 0.000 0.431 262 C N 0.000 119.308 119.300 0.013 0.000 2.653 262 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 262 C CA 0.000 59.026 59.018 0.014 0.000 1.963 262 C CB 0.000 27.750 27.740 0.017 0.000 2.134 262 C HN 0.000 nan 8.230 nan 0.000 0.568