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 2a81_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVFEENSDEV RVITLDHPNK HNPFSRTLET SVKDALARAN ADDSVRAVVV DATA SEQUENCE YGGAERSFSA GGDFNEVKQL SRSEDIEEWI DRVIDLYQAV LNVNKPTIAA DATA SEQUENCE VDGYAIGMGF QFALMFDQRL MASTANFVMP ELKHGIGCSV GAAILGFTHG DATA SEQUENCE FSTMQEIIYQ CQSLDAPRCV DYRLVNQVVE SSALLDAAIT QAHVMASYPA DATA SEQUENCE SAFINTKRAV NKPFIHLLEQ TRDASKAVHK A 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 V N -2.214 117.695 119.914 -0.009 0.000 2.777 2 V HA 0.761 4.882 4.120 0.001 0.000 0.306 2 V C -0.555 175.547 176.094 0.013 0.000 1.112 2 V CA -0.792 61.510 62.300 0.005 0.000 0.917 2 V CB 1.479 33.320 31.823 0.030 0.000 1.018 2 V HN 0.179 nan 8.190 nan 0.000 0.426 3 F N 0.144 120.105 119.950 0.019 0.000 2.415 3 F HA 0.764 5.292 4.527 0.001 0.000 0.348 3 F C -0.016 175.810 175.800 0.043 0.000 1.119 3 F CA -1.180 56.836 58.000 0.026 0.000 1.069 3 F CB 0.559 39.572 39.000 0.021 0.000 1.124 3 F HN 0.855 nan 8.300 nan 0.000 0.472 4 E N 1.578 121.802 120.200 0.039 0.000 2.092 4 E HA 0.350 4.700 4.350 0.001 0.000 0.271 4 E C -0.585 176.038 176.600 0.038 0.000 0.919 4 E CA -0.357 56.070 56.400 0.045 0.000 0.760 4 E CB 1.651 31.376 29.700 0.042 0.000 1.106 4 E HN 0.782 nan 8.360 nan 0.000 0.408 5 E N 2.075 122.300 120.200 0.042 0.000 2.259 5 E HA 0.410 4.760 4.350 0.001 0.000 0.257 5 E C -0.779 175.837 176.600 0.027 0.000 0.998 5 E CA -0.986 55.434 56.400 0.033 0.000 0.866 5 E CB 1.273 30.994 29.700 0.036 0.000 1.220 5 E HN 0.248 nan 8.360 nan 0.000 0.415 6 N N -0.309 118.405 118.700 0.022 0.000 2.352 6 N HA 0.154 4.894 4.740 0.001 0.000 0.291 6 N C -1.553 173.971 175.510 0.023 0.000 1.040 6 N CA -0.284 52.777 53.050 0.018 0.000 0.864 6 N CB 2.025 40.523 38.487 0.018 0.000 1.440 6 N HN 0.135 nan 8.380 nan 0.000 0.483 7 S N 2.475 118.188 115.700 0.021 0.000 2.790 7 S HA 0.224 4.695 4.470 0.001 0.000 0.202 7 S C -0.140 174.526 174.600 0.110 0.000 1.383 7 S CA -0.410 57.830 58.200 0.066 0.000 1.026 7 S CB -0.841 62.407 63.200 0.079 0.000 1.253 7 S HN 0.592 nan 8.310 nan 0.000 0.489 8 D N 2.006 122.457 120.400 0.085 0.000 3.685 8 D HA -0.237 4.404 4.640 0.001 0.000 0.152 8 D C 1.102 177.434 176.300 0.054 0.000 0.966 8 D CA 1.486 55.538 54.000 0.087 0.000 1.085 8 D CB -0.904 39.980 40.800 0.140 0.000 0.521 8 D HN 0.696 nan 8.370 nan 0.000 0.543 9 E N 1.962 122.201 120.200 0.065 0.000 2.472 9 E HA -0.044 4.307 4.350 0.001 0.000 0.200 9 E C 0.678 177.243 176.600 -0.059 0.000 1.046 9 E CA 0.575 56.978 56.400 0.006 0.000 0.871 9 E CB -0.043 29.666 29.700 0.015 0.000 0.806 9 E HN 0.260 nan 8.360 nan 0.000 0.533 10 V N 2.279 122.122 119.914 -0.119 0.000 2.432 10 V HA 0.225 4.346 4.120 0.001 0.000 0.275 10 V C 0.282 176.334 176.094 -0.071 0.000 1.043 10 V CA -0.682 61.515 62.300 -0.172 0.000 0.925 10 V CB 0.967 32.574 31.823 -0.361 0.000 0.985 10 V HN 0.115 nan 8.190 nan 0.000 0.466 11 R N 4.468 124.946 120.500 -0.037 0.000 2.312 11 R HA 0.585 4.925 4.340 0.001 0.000 0.311 11 R C -1.274 175.040 176.300 0.023 0.000 1.004 11 R CA -0.222 55.881 56.100 0.005 0.000 0.902 11 R CB 1.374 31.689 30.300 0.024 0.000 1.073 11 R HN 0.486 nan 8.270 nan 0.000 0.457 12 V N 7.021 126.958 119.914 0.038 0.000 2.350 12 V HA 0.405 4.526 4.120 0.001 0.000 0.285 12 V C -0.037 176.115 176.094 0.095 0.000 1.014 12 V CA -0.657 61.682 62.300 0.064 0.000 0.831 12 V CB 1.245 33.094 31.823 0.043 0.000 1.000 12 V HN 0.699 nan 8.190 nan 0.000 0.433 13 I N 4.230 124.880 120.570 0.134 0.000 2.312 13 I HA 0.383 4.554 4.170 0.001 0.000 0.290 13 I C 0.196 176.405 176.117 0.155 0.000 1.008 13 I CA 0.060 61.443 61.300 0.137 0.000 1.226 13 I CB 1.483 39.580 38.000 0.163 0.000 1.371 13 I HN 0.526 nan 8.210 nan 0.000 0.468 14 T N 7.028 121.650 114.554 0.114 0.000 2.756 14 T HA 0.466 4.817 4.350 0.001 0.000 0.290 14 T C 0.129 174.830 174.700 0.001 0.000 0.985 14 T CA -0.625 61.530 62.100 0.092 0.000 0.955 14 T CB 0.796 69.732 68.868 0.113 0.000 0.930 14 T HN 0.280 nan 8.240 nan 0.000 0.451 15 L N 3.068 124.249 121.223 -0.071 0.000 2.453 15 L HA 0.290 4.631 4.340 0.001 0.000 0.272 15 L C 0.468 177.264 176.870 -0.124 0.000 1.182 15 L CA 0.083 54.843 54.840 -0.133 0.000 0.858 15 L CB 0.225 42.123 42.059 -0.268 0.000 1.120 15 L HN 0.706 nan 8.230 nan 0.000 0.474 16 D N 0.556 120.901 120.400 -0.091 0.000 2.945 16 D HA 0.075 4.716 4.640 0.001 0.000 0.340 16 D C -0.053 176.213 176.300 -0.056 0.000 1.240 16 D CA -0.316 53.642 54.000 -0.071 0.000 0.749 16 D CB 0.239 41.007 40.800 -0.053 0.000 1.217 16 D HN 0.368 nan 8.370 nan 0.000 0.514 17 H N 0.732 119.712 119.070 -0.150 0.000 2.707 17 H HA 0.131 4.688 4.556 0.001 0.000 0.359 17 H C -1.453 173.812 175.328 -0.104 0.000 1.113 17 H CA -1.050 54.919 56.048 -0.130 0.000 1.422 17 H CB 1.620 31.283 29.762 -0.165 0.000 1.443 17 H HN 0.092 nan 8.280 nan 0.000 0.591 18 P HA -0.186 nan 4.420 nan 0.000 0.217 18 P C 0.393 177.687 177.300 -0.010 0.000 1.151 18 P CA 1.210 64.203 63.100 -0.179 0.000 0.849 18 P CB 0.103 31.647 31.700 -0.260 0.000 0.787 19 N N 0.226 119.060 118.700 0.222 0.000 2.458 19 N HA -0.012 4.729 4.740 0.001 0.000 0.270 19 N C 1.169 176.694 175.510 0.024 0.000 1.102 19 N CA -0.099 53.047 53.050 0.159 0.000 0.967 19 N CB 0.697 39.309 38.487 0.209 0.000 1.078 19 N HN 0.095 nan 8.380 nan 0.000 0.471 20 K N 3.299 123.641 120.400 -0.096 0.000 2.515 20 K HA -0.096 4.225 4.320 0.001 0.000 0.196 20 K C 0.262 176.648 176.600 -0.356 0.000 1.038 20 K CA 1.051 57.200 56.287 -0.231 0.000 0.967 20 K CB -0.016 32.316 32.500 -0.279 0.000 0.780 20 K HN 0.596 nan 8.250 nan 0.000 0.483 21 H N 1.565 120.589 119.070 -0.076 0.000 2.526 21 H HA 0.138 4.695 4.556 0.001 0.000 0.274 21 H C -0.191 175.020 175.328 -0.194 0.000 0.999 21 H CA -0.176 55.810 56.048 -0.102 0.000 1.157 21 H CB 0.080 29.791 29.762 -0.085 0.000 1.407 21 H HN 0.245 nan 8.280 nan 0.000 0.568 22 N N 1.407 120.006 118.700 -0.168 0.000 2.686 22 N HA -0.120 4.621 4.740 0.001 0.000 0.261 22 N C -2.634 172.574 175.510 -0.503 0.000 1.001 22 N CA 0.291 53.142 53.050 -0.332 0.000 0.764 22 N CB -0.582 37.680 38.487 -0.375 0.000 0.898 22 N HN 0.391 nan 8.380 nan 0.000 0.544 23 P HA 0.083 nan 4.420 nan 0.000 0.271 23 P C 0.016 177.014 177.300 -0.503 0.000 1.218 23 P CA -0.174 62.655 63.100 -0.451 0.000 0.780 23 P CB 0.294 31.747 31.700 -0.411 0.000 0.901 24 F N 1.725 121.556 119.950 -0.198 0.000 2.509 24 F HA 0.079 4.607 4.527 0.001 0.000 0.350 24 F C 1.619 177.373 175.800 -0.078 0.000 1.220 24 F CA 0.437 58.350 58.000 -0.144 0.000 1.151 24 F CB -0.482 38.451 39.000 -0.111 0.000 1.379 24 F HN 0.218 nan 8.300 nan 0.000 0.610 25 S N 2.589 118.329 115.700 0.067 0.000 2.645 25 S HA 0.307 4.778 4.470 0.001 0.000 0.266 25 S C 1.559 176.247 174.600 0.146 0.000 1.258 25 S CA -0.811 57.457 58.200 0.113 0.000 0.990 25 S CB 1.248 64.548 63.200 0.167 0.000 0.967 25 S HN 0.688 nan 8.310 nan 0.000 0.556 26 R N 0.380 120.948 120.500 0.114 0.000 2.091 26 R HA -0.109 4.231 4.340 0.001 0.000 0.238 26 R C 2.043 178.391 176.300 0.080 0.000 1.136 26 R CA 2.346 58.499 56.100 0.090 0.000 0.959 26 R CB -1.318 29.022 30.300 0.067 0.000 0.856 26 R HN 0.854 nan 8.270 nan 0.000 0.437 27 T N 1.348 115.949 114.554 0.079 0.000 2.746 27 T HA -0.161 4.190 4.350 0.001 0.000 0.267 27 T C 1.589 176.333 174.700 0.073 0.000 1.039 27 T CA 1.300 63.435 62.100 0.059 0.000 1.142 27 T CB -0.265 68.626 68.868 0.038 0.000 0.866 27 T HN 0.160 nan 8.240 nan 0.000 0.444 28 L N 1.371 122.661 121.223 0.112 0.000 2.056 28 L HA -0.006 4.335 4.340 0.001 0.000 0.207 28 L C 2.285 179.246 176.870 0.151 0.000 1.078 28 L CA 1.711 56.611 54.840 0.100 0.000 0.749 28 L CB -0.753 41.332 42.059 0.043 0.000 0.901 28 L HN 0.243 nan 8.230 nan 0.000 0.433 29 E N -0.946 119.379 120.200 0.208 0.000 2.049 29 E HA -0.258 4.092 4.350 0.001 0.000 0.198 29 E C 1.910 178.551 176.600 0.067 0.000 1.007 29 E CA 2.195 58.670 56.400 0.125 0.000 0.809 29 E CB -0.447 29.262 29.700 0.016 0.000 0.749 29 E HN 0.555 nan 8.360 nan 0.000 0.450 30 T N 0.838 115.423 114.554 0.052 0.000 2.607 30 T HA -0.210 4.141 4.350 0.001 0.000 0.267 30 T C 2.171 176.896 174.700 0.042 0.000 1.049 30 T CA 1.715 63.836 62.100 0.034 0.000 1.162 30 T CB -0.430 68.454 68.868 0.028 0.000 0.863 30 T HN 0.098 nan 8.240 nan 0.000 0.424 31 S N 1.049 116.778 115.700 0.048 0.000 2.359 31 S HA -0.112 4.358 4.470 0.001 0.000 0.224 31 S C 2.360 177.000 174.600 0.066 0.000 1.035 31 S CA 1.149 59.377 58.200 0.045 0.000 1.018 31 S CB -0.768 62.453 63.200 0.034 0.000 0.876 31 S HN 0.294 nan 8.310 nan 0.000 0.448 32 V N 2.279 122.249 119.914 0.094 0.000 2.343 32 V HA -0.199 3.922 4.120 0.001 0.000 0.247 32 V C 2.366 178.540 176.094 0.134 0.000 1.051 32 V CA 1.639 64.024 62.300 0.142 0.000 1.036 32 V CB -0.592 31.355 31.823 0.206 0.000 0.654 32 V HN 0.447 nan 8.190 nan 0.000 0.451 33 K N -0.237 120.219 120.400 0.093 0.000 2.026 33 K HA -0.180 4.141 4.320 0.001 0.000 0.208 33 K C 1.928 178.558 176.600 0.051 0.000 1.048 33 K CA 1.700 58.025 56.287 0.062 0.000 0.929 33 K CB -0.364 32.150 32.500 0.025 0.000 0.713 33 K HN 0.433 nan 8.250 nan 0.000 0.439 34 D N 0.766 121.192 120.400 0.045 0.000 2.144 34 D HA -0.115 4.526 4.640 0.001 0.000 0.199 34 D C 1.806 178.132 176.300 0.043 0.000 0.984 34 D CA 1.198 55.219 54.000 0.036 0.000 0.834 34 D CB -0.161 40.657 40.800 0.029 0.000 0.955 34 D HN 0.203 nan 8.370 nan 0.000 0.465 35 A N 0.436 123.291 122.820 0.059 0.000 1.930 35 A HA -0.108 4.213 4.320 0.001 0.000 0.217 35 A C 2.034 179.661 177.584 0.071 0.000 1.175 35 A CA 0.770 52.847 52.037 0.066 0.000 0.627 35 A CB -0.464 18.585 19.000 0.081 0.000 0.815 35 A HN 0.115 nan 8.150 nan 0.000 0.443 36 L N -0.336 120.936 121.223 0.082 0.000 2.046 36 L HA -0.104 4.237 4.340 0.001 0.000 0.208 36 L C 2.957 179.854 176.870 0.045 0.000 1.077 36 L CA 1.760 56.643 54.840 0.072 0.000 0.747 36 L CB -1.354 40.749 42.059 0.074 0.000 0.896 36 L HN 0.411 nan 8.230 nan 0.000 0.432 37 A N -0.617 122.225 122.820 0.037 0.000 1.858 37 A HA -0.229 4.092 4.320 0.001 0.000 0.216 37 A C 2.482 180.082 177.584 0.026 0.000 1.190 37 A CA 1.660 53.712 52.037 0.025 0.000 0.617 37 A CB -0.483 18.529 19.000 0.019 0.000 0.827 37 A HN 0.334 nan 8.150 nan 0.000 0.443 38 R N -0.682 119.836 120.500 0.029 0.000 2.083 38 R HA -0.145 4.196 4.340 0.001 0.000 0.237 38 R C 2.500 178.817 176.300 0.029 0.000 1.137 38 R CA 1.342 57.459 56.100 0.027 0.000 0.951 38 R CB -0.521 29.796 30.300 0.029 0.000 0.851 38 R HN 0.535 nan 8.270 nan 0.000 0.434 39 A N 1.189 124.030 122.820 0.036 0.000 1.902 39 A HA -0.232 4.089 4.320 0.001 0.000 0.217 39 A C 1.905 179.507 177.584 0.031 0.000 1.181 39 A CA 1.841 53.899 52.037 0.036 0.000 0.623 39 A CB -0.595 18.435 19.000 0.049 0.000 0.818 39 A HN 0.302 nan 8.150 nan 0.000 0.443 40 N N 0.038 118.757 118.700 0.032 0.000 2.216 40 N HA -0.008 4.732 4.740 0.001 0.000 0.183 40 N C 1.591 177.117 175.510 0.027 0.000 1.017 40 N CA 1.606 54.675 53.050 0.030 0.000 0.861 40 N CB -0.326 38.177 38.487 0.027 0.000 0.986 40 N HN 0.335 nan 8.380 nan 0.000 0.428 41 A N -0.834 122.000 122.820 0.023 0.000 2.119 41 A HA 0.005 4.326 4.320 0.001 0.000 0.216 41 A C 0.604 178.200 177.584 0.019 0.000 1.152 41 A CA 0.347 52.396 52.037 0.020 0.000 0.708 41 A CB -0.244 18.766 19.000 0.017 0.000 0.805 41 A HN 0.322 nan 8.150 nan 0.000 0.460 42 D N -0.154 120.258 120.400 0.020 0.000 2.295 42 D HA 0.226 4.867 4.640 0.001 0.000 0.248 42 D C -0.065 176.245 176.300 0.017 0.000 1.154 42 D CA -0.318 53.693 54.000 0.018 0.000 0.857 42 D CB 0.871 41.682 40.800 0.018 0.000 1.117 42 D HN 0.035 nan 8.370 nan 0.000 0.468 43 D N 1.202 121.611 120.400 0.016 0.000 2.183 43 D HA -0.156 4.485 4.640 0.001 0.000 0.203 43 D C 1.951 178.258 176.300 0.012 0.000 0.969 43 D CA 1.015 55.025 54.000 0.015 0.000 0.842 43 D CB -0.001 40.808 40.800 0.016 0.000 0.957 43 D HN 0.500 nan 8.370 nan 0.000 0.484 44 S N -0.286 115.421 115.700 0.012 0.000 2.442 44 S HA -0.081 4.390 4.470 0.001 0.000 0.236 44 S C 1.028 175.632 174.600 0.006 0.000 1.007 44 S CA 0.195 58.401 58.200 0.010 0.000 0.965 44 S CB -0.329 62.878 63.200 0.012 0.000 0.773 44 S HN -0.045 nan 8.310 nan 0.000 0.504 45 V N 2.260 122.178 119.914 0.005 0.000 2.498 45 V HA 0.383 4.504 4.120 0.001 0.000 0.279 45 V C 1.111 177.198 176.094 -0.011 0.000 1.048 45 V CA -0.403 61.895 62.300 -0.003 0.000 0.967 45 V CB 1.121 32.948 31.823 0.006 0.000 0.988 45 V HN 0.389 nan 8.190 nan 0.000 0.473 46 R N 2.336 122.816 120.500 -0.034 0.000 2.487 46 R HA 0.609 4.950 4.340 0.001 0.000 0.272 46 R C 0.129 176.370 176.300 -0.099 0.000 0.928 46 R CA 0.398 56.464 56.100 -0.056 0.000 1.077 46 R CB 1.286 31.551 30.300 -0.058 0.000 1.265 46 R HN 0.770 nan 8.270 nan 0.000 0.537 47 A N 0.331 123.097 122.820 -0.089 0.000 2.608 47 A HA 0.589 4.910 4.320 0.001 0.000 0.292 47 A C -1.493 176.064 177.584 -0.045 0.000 1.066 47 A CA -0.524 51.456 52.037 -0.095 0.000 0.676 47 A CB 1.741 20.642 19.000 -0.163 0.000 1.277 47 A HN -0.071 nan 8.150 nan 0.000 0.413 48 V N 0.761 120.681 119.914 0.009 0.000 2.638 48 V HA 0.631 4.752 4.120 0.001 0.000 0.306 48 V C -0.662 175.503 176.094 0.119 0.000 1.052 48 V CA -0.625 61.717 62.300 0.069 0.000 0.885 48 V CB 1.703 33.592 31.823 0.111 0.000 0.999 48 V HN 0.810 nan 8.190 nan 0.000 0.424 49 V N 4.926 124.906 119.914 0.110 0.000 2.448 49 V HA 0.541 4.662 4.120 0.001 0.000 0.295 49 V C -0.260 175.957 176.094 0.204 0.000 1.025 49 V CA -0.628 61.749 62.300 0.130 0.000 0.859 49 V CB 1.964 33.812 31.823 0.041 0.000 0.988 49 V HN 0.611 nan 8.190 nan 0.000 0.431 50 V N 5.266 125.340 119.914 0.267 0.000 2.483 50 V HA 0.558 4.679 4.120 0.001 0.000 0.295 50 V C -1.023 175.304 176.094 0.388 0.000 1.035 50 V CA -0.592 61.910 62.300 0.337 0.000 0.896 50 V CB 1.648 33.773 31.823 0.504 0.000 0.986 50 V HN 0.783 nan 8.190 nan 0.000 0.447 51 Y N 2.341 122.744 120.300 0.172 0.000 2.504 51 Y HA 0.613 5.163 4.550 0.001 0.000 0.344 51 Y C 0.876 176.828 175.900 0.088 0.000 1.023 51 Y CA -0.515 57.684 58.100 0.166 0.000 1.020 51 Y CB 2.300 40.815 38.460 0.093 0.000 1.282 51 Y HN 0.575 nan 8.280 nan 0.000 0.454 52 G N 1.946 110.526 108.800 -0.367 0.000 2.448 52 G HA2 0.364 4.325 3.960 0.001 0.000 0.218 52 G HA3 0.364 4.325 3.960 0.001 0.000 0.218 52 G C 0.498 175.033 174.900 -0.609 0.000 1.135 52 G CA 0.588 45.430 45.100 -0.431 0.000 0.784 52 G HN 1.662 nan 8.290 nan 0.000 0.543 53 G N -1.675 106.365 108.800 -1.268 0.000 2.539 53 G HA2 0.462 4.423 3.960 0.001 0.000 0.686 53 G HA3 0.462 4.423 3.960 0.001 0.000 0.686 53 G C -0.186 174.418 174.900 -0.494 0.000 1.258 53 G CA -0.365 44.302 45.100 -0.721 0.000 0.846 53 G HN 1.233 nan 8.290 nan 0.000 0.647 54 A N 0.911 123.702 122.820 -0.048 0.000 2.477 54 A HA 0.585 4.906 4.320 0.001 0.000 0.246 54 A C 1.322 178.882 177.584 -0.039 0.000 1.078 54 A CA 1.364 53.434 52.037 0.056 0.000 0.770 54 A CB -0.055 19.008 19.000 0.104 0.000 1.011 54 A HN 1.865 nan 8.150 nan 0.000 0.494 55 E N -0.174 120.005 120.200 -0.035 0.000 2.791 55 E HA -0.197 4.154 4.350 0.001 0.000 0.271 55 E C -0.263 176.265 176.600 -0.121 0.000 1.044 55 E CA 1.532 57.895 56.400 -0.063 0.000 0.814 55 E CB -1.660 28.011 29.700 -0.049 0.000 1.400 55 E HN 0.804 nan 8.360 nan 0.000 0.423 56 R N -0.574 119.834 120.500 -0.154 0.000 2.740 56 R HA 0.490 4.831 4.340 0.001 0.000 0.273 56 R C -0.434 175.763 176.300 -0.171 0.000 0.998 56 R CA -0.681 55.295 56.100 -0.207 0.000 0.900 56 R CB 1.670 31.833 30.300 -0.228 0.000 1.223 56 R HN -0.099 nan 8.270 nan 0.000 0.466 57 S N 1.654 117.277 115.700 -0.128 0.000 2.580 57 S HA 0.070 4.541 4.470 0.001 0.000 0.274 57 S C 0.645 175.224 174.600 -0.035 0.000 1.329 57 S CA -0.525 57.678 58.200 0.004 0.000 1.036 57 S CB 0.414 63.736 63.200 0.203 0.000 0.919 57 S HN 0.531 nan 8.310 nan 0.000 0.515 58 F N 2.786 122.653 119.950 -0.138 0.000 2.043 58 F HA -0.092 4.436 4.527 0.002 0.000 0.297 58 F C 1.188 176.920 175.800 -0.114 0.000 1.121 58 F CA 1.846 59.773 58.000 -0.121 0.000 1.199 58 F CB -0.004 38.940 39.000 -0.094 0.000 0.968 58 F HN 0.568 nan 8.300 nan 0.000 0.478 59 S N -2.093 113.616 115.700 0.015 0.000 2.602 59 S HA 0.510 4.980 4.470 0.001 0.000 0.301 59 S C -0.219 174.405 174.600 0.039 0.000 1.091 59 S CA -0.411 57.710 58.200 -0.131 0.000 0.895 59 S CB 0.542 63.552 63.200 -0.317 0.000 1.090 59 S HN 0.547 nan 8.310 nan 0.000 0.449 60 A N 3.020 125.828 122.820 -0.020 0.000 2.302 60 A HA 0.645 4.966 4.320 0.001 0.000 0.219 60 A C 1.583 179.139 177.584 -0.047 0.000 1.243 60 A CA 0.935 52.943 52.037 -0.048 0.000 0.856 60 A CB -1.407 17.497 19.000 -0.160 0.000 0.893 60 A HN 2.439 nan 8.150 nan 0.000 0.491 61 G N -1.215 107.622 108.800 0.061 0.000 2.645 61 G HA2 0.175 4.136 3.960 0.001 0.000 0.239 61 G HA3 0.175 4.136 3.960 0.001 0.000 0.239 61 G C 0.506 175.480 174.900 0.124 0.000 1.331 61 G CA -0.280 44.943 45.100 0.205 0.000 0.890 61 G HN 1.436 nan 8.290 nan 0.000 0.572 62 G N -0.681 108.255 108.800 0.227 0.000 2.572 62 G HA2 0.477 4.438 3.960 0.001 0.000 0.261 62 G HA3 0.477 4.438 3.960 0.001 0.000 0.261 62 G C -0.189 174.769 174.900 0.097 0.000 1.197 62 G CA 0.644 45.864 45.100 0.200 0.000 0.870 62 G HN 0.814 nan 8.290 nan 0.000 0.548 63 D N 0.764 121.194 120.400 0.049 0.000 2.325 63 D HA 0.076 4.717 4.640 0.001 0.000 0.251 63 D C 0.431 176.818 176.300 0.143 0.000 1.196 63 D CA -0.508 53.491 54.000 -0.002 0.000 0.866 63 D CB 0.537 41.316 40.800 -0.036 0.000 1.101 63 D HN 0.059 nan 8.370 nan 0.000 0.476 64 F N 3.184 123.076 119.950 -0.096 0.000 2.451 64 F HA -0.075 4.453 4.527 0.001 0.000 0.299 64 F C 2.067 177.817 175.800 -0.084 0.000 1.101 64 F CA 0.267 58.213 58.000 -0.089 0.000 1.436 64 F CB -0.888 38.047 39.000 -0.109 0.000 1.074 64 F HN 0.411 nan 8.300 nan 0.000 0.553 65 N N 0.387 119.142 118.700 0.092 0.000 2.171 65 N HA -0.142 4.599 4.740 0.001 0.000 0.184 65 N C 1.781 177.275 175.510 -0.026 0.000 1.021 65 N CA 1.016 54.080 53.050 0.023 0.000 0.854 65 N CB -0.087 38.402 38.487 0.004 0.000 0.994 65 N HN 0.103 nan 8.380 nan 0.000 0.426 66 E N -0.487 119.685 120.200 -0.048 0.000 2.072 66 E HA -0.041 4.310 4.350 0.001 0.000 0.191 66 E C 1.928 178.400 176.600 -0.213 0.000 0.985 66 E CA 0.499 56.831 56.400 -0.114 0.000 0.801 66 E CB -0.096 29.533 29.700 -0.118 0.000 0.750 66 E HN 0.061 nan 8.360 nan 0.000 0.452 67 V N 1.047 120.816 119.914 -0.243 0.000 2.233 67 V HA -0.298 3.823 4.120 0.001 0.000 0.247 67 V C 1.999 177.937 176.094 -0.259 0.000 1.050 67 V CA 1.958 64.006 62.300 -0.420 0.000 1.010 67 V CB -0.433 31.178 31.823 -0.353 0.000 0.637 67 V HN 0.211 nan 8.190 nan 0.000 0.444 68 K N -0.528 119.789 120.400 -0.138 0.000 2.360 68 K HA -0.237 4.084 4.320 0.001 0.000 0.201 68 K C 2.226 178.782 176.600 -0.074 0.000 1.046 68 K CA 1.169 57.406 56.287 -0.083 0.000 0.945 68 K CB -0.118 32.359 32.500 -0.038 0.000 0.750 68 K HN 0.431 nan 8.250 nan 0.000 0.464 69 Q N 0.818 120.562 119.800 -0.094 0.000 2.046 69 Q HA -0.011 4.329 4.340 0.001 0.000 0.200 69 Q C 0.073 176.024 176.000 -0.081 0.000 0.975 69 Q CA 0.786 56.542 55.803 -0.078 0.000 0.836 69 Q CB 0.096 28.784 28.738 -0.084 0.000 0.896 69 Q HN 0.216 nan 8.270 nan 0.000 0.428 70 L N 1.824 122.972 121.223 -0.125 0.000 2.791 70 L HA -0.088 4.253 4.340 0.001 0.000 0.276 70 L C 0.826 177.670 176.870 -0.042 0.000 1.136 70 L CA 0.278 55.058 54.840 -0.100 0.000 1.008 70 L CB -0.186 41.776 42.059 -0.162 0.000 1.348 70 L HN 0.359 nan 8.230 nan 0.000 0.476 71 S N 2.043 117.729 115.700 -0.023 0.000 2.514 71 S HA 0.119 4.590 4.470 0.001 0.000 0.223 71 S C 0.850 175.454 174.600 0.008 0.000 1.046 71 S CA -0.528 57.670 58.200 -0.004 0.000 0.914 71 S CB 0.312 63.507 63.200 -0.007 0.000 0.807 71 S HN 0.562 nan 8.310 nan 0.000 0.497 72 R N 2.391 122.894 120.500 0.006 0.000 2.438 72 R HA 0.326 4.666 4.340 0.001 0.000 0.287 72 R C 1.435 177.751 176.300 0.027 0.000 1.077 72 R CA 0.469 56.577 56.100 0.013 0.000 1.034 72 R CB 0.701 31.006 30.300 0.008 0.000 0.993 72 R HN 0.497 nan 8.270 nan 0.000 0.459 73 S N 2.231 117.949 115.700 0.029 0.000 2.402 73 S HA -0.171 4.300 4.470 0.001 0.000 0.229 73 S C 1.246 175.872 174.600 0.042 0.000 1.021 73 S CA 1.010 59.234 58.200 0.039 0.000 0.974 73 S CB 0.012 63.231 63.200 0.032 0.000 0.800 73 S HN 0.665 nan 8.310 nan 0.000 0.484 74 E N 1.645 121.864 120.200 0.033 0.000 2.017 74 E HA -0.140 4.211 4.350 0.001 0.000 0.193 74 E C 1.865 178.494 176.600 0.049 0.000 0.997 74 E CA 1.546 57.965 56.400 0.033 0.000 0.804 74 E CB -0.282 29.431 29.700 0.023 0.000 0.757 74 E HN 0.496 nan 8.360 nan 0.000 0.448 75 D N 0.671 121.098 120.400 0.045 0.000 2.133 75 D HA -0.212 4.429 4.640 0.001 0.000 0.192 75 D C 1.990 178.358 176.300 0.113 0.000 1.001 75 D CA 1.129 55.163 54.000 0.056 0.000 0.844 75 D CB -0.393 40.418 40.800 0.018 0.000 0.944 75 D HN 0.199 nan 8.370 nan 0.000 0.447 76 I N 0.968 121.607 120.570 0.115 0.000 2.127 76 I HA -0.263 3.907 4.170 0.001 0.000 0.241 76 I C 2.389 178.631 176.117 0.209 0.000 1.075 76 I CA 1.305 62.727 61.300 0.204 0.000 1.334 76 I CB -0.260 37.838 38.000 0.163 0.000 1.040 76 I HN 0.006 nan 8.210 nan 0.000 0.405 77 E N 0.608 120.873 120.200 0.108 0.000 2.031 77 E HA -0.264 4.087 4.350 0.001 0.000 0.193 77 E C 2.164 178.782 176.600 0.029 0.000 0.994 77 E CA 1.515 57.944 56.400 0.049 0.000 0.800 77 E CB -0.136 29.582 29.700 0.029 0.000 0.752 77 E HN 0.473 nan 8.360 nan 0.000 0.447 78 E N 0.035 120.267 120.200 0.055 0.000 2.118 78 E HA -0.214 4.136 4.350 0.001 0.000 0.195 78 E C 1.579 178.216 176.600 0.062 0.000 0.992 78 E CA 1.209 57.632 56.400 0.039 0.000 0.804 78 E CB -0.191 29.537 29.700 0.047 0.000 0.741 78 E HN 0.359 nan 8.360 nan 0.000 0.458 79 W N 1.147 122.405 121.300 -0.070 0.000 2.355 79 W HA -0.142 4.519 4.660 0.001 0.000 0.309 79 W C 1.671 178.115 176.519 -0.125 0.000 1.206 79 W CA 1.314 58.605 57.345 -0.090 0.000 1.284 79 W CB -0.411 29.000 29.460 -0.082 0.000 1.145 79 W HN -0.038 nan 8.180 nan 0.000 0.502 80 I N 0.788 121.120 120.570 -0.396 0.000 2.163 80 I HA -0.343 3.828 4.170 0.001 0.000 0.243 80 I C 2.219 178.077 176.117 -0.431 0.000 1.085 80 I CA 1.953 62.880 61.300 -0.621 0.000 1.347 80 I CB -0.681 37.102 38.000 -0.362 0.000 1.044 80 I HN -0.087 nan 8.210 nan 0.000 0.408 81 D N 0.658 120.909 120.400 -0.249 0.000 2.133 81 D HA -0.178 4.463 4.640 0.001 0.000 0.195 81 D C 2.322 178.480 176.300 -0.237 0.000 0.997 81 D CA 1.214 55.096 54.000 -0.196 0.000 0.840 81 D CB -0.263 40.468 40.800 -0.115 0.000 0.947 81 D HN 0.282 nan 8.370 nan 0.000 0.452 82 R N 0.360 120.717 120.500 -0.238 0.000 2.080 82 R HA -0.112 4.229 4.340 0.001 0.000 0.236 82 R C 2.473 178.541 176.300 -0.387 0.000 1.137 82 R CA 0.956 56.913 56.100 -0.239 0.000 0.943 82 R CB -0.765 29.447 30.300 -0.146 0.000 0.846 82 R HN 0.104 nan 8.270 nan 0.000 0.431 83 V N 1.831 121.407 119.914 -0.564 0.000 2.252 83 V HA -0.294 3.827 4.120 0.001 0.000 0.249 83 V C 2.434 177.992 176.094 -0.893 0.000 1.056 83 V CA 1.776 63.607 62.300 -0.782 0.000 1.022 83 V CB -0.467 30.830 31.823 -0.877 0.000 0.641 83 V HN 0.277 nan 8.190 nan 0.000 0.445 84 I N 0.163 120.393 120.570 -0.566 0.000 2.179 84 I HA -0.210 3.961 4.170 0.001 0.000 0.242 84 I C 2.349 178.292 176.117 -0.290 0.000 1.088 84 I CA 1.754 62.842 61.300 -0.352 0.000 1.357 84 I CB -1.495 36.384 38.000 -0.202 0.000 1.051 84 I HN 0.344 nan 8.210 nan 0.000 0.409 85 D N 1.042 121.285 120.400 -0.261 0.000 2.149 85 D HA -0.214 4.427 4.640 0.001 0.000 0.194 85 D C 2.338 178.533 176.300 -0.175 0.000 1.001 85 D CA 0.906 54.796 54.000 -0.183 0.000 0.849 85 D CB -0.381 40.325 40.800 -0.157 0.000 0.939 85 D HN 0.262 nan 8.370 nan 0.000 0.449 86 L N -0.215 120.845 121.223 -0.271 0.000 1.994 86 L HA -0.244 4.097 4.340 0.001 0.000 0.208 86 L C 2.253 179.105 176.870 -0.030 0.000 1.071 86 L CA 1.501 56.218 54.840 -0.205 0.000 0.745 86 L CB -0.292 41.514 42.059 -0.422 0.000 0.892 86 L HN 0.079 nan 8.230 nan 0.000 0.431 87 Y N 0.257 120.500 120.300 -0.094 0.000 2.181 87 Y HA -0.230 4.321 4.550 0.001 0.000 0.288 87 Y C 2.870 178.632 175.900 -0.229 0.000 1.146 87 Y CA 0.645 58.661 58.100 -0.141 0.000 1.164 87 Y CB -1.034 37.323 38.460 -0.172 0.000 0.982 87 Y HN 0.312 nan 8.280 nan 0.000 0.515 88 Q N -0.066 119.701 119.800 -0.055 0.000 2.084 88 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 88 Q C 2.613 178.551 176.000 -0.104 0.000 0.978 88 Q CA 1.438 57.171 55.803 -0.117 0.000 0.844 88 Q CB -0.867 27.808 28.738 -0.105 0.000 0.898 88 Q HN 0.497 nan 8.270 nan 0.000 0.426 89 A N 0.745 123.523 122.820 -0.070 0.000 1.958 89 A HA -0.177 4.144 4.320 0.001 0.000 0.221 89 A C 2.448 179.988 177.584 -0.074 0.000 1.178 89 A CA 1.918 53.926 52.037 -0.048 0.000 0.642 89 A CB -0.701 18.294 19.000 -0.008 0.000 0.816 89 A HN 0.226 nan 8.150 nan 0.000 0.453 90 V N -0.305 119.531 119.914 -0.130 0.000 2.346 90 V HA -0.180 3.941 4.120 0.001 0.000 0.244 90 V C 2.467 178.403 176.094 -0.263 0.000 1.037 90 V CA 1.675 63.803 62.300 -0.287 0.000 1.029 90 V CB -0.726 30.755 31.823 -0.571 0.000 0.663 90 V HN 0.567 nan 8.190 nan 0.000 0.454 91 L N 0.521 121.596 121.223 -0.246 0.000 2.191 91 L HA -0.123 4.218 4.340 0.001 0.000 0.212 91 L C 1.909 178.709 176.870 -0.117 0.000 1.103 91 L CA 1.204 55.918 54.840 -0.209 0.000 0.769 91 L CB -0.530 41.364 42.059 -0.275 0.000 0.908 91 L HN 0.429 nan 8.230 nan 0.000 0.438 92 N N -0.560 118.082 118.700 -0.096 0.000 2.336 92 N HA 0.048 4.789 4.740 0.001 0.000 0.189 92 N C 0.041 175.535 175.510 -0.027 0.000 1.113 92 N CA 0.133 53.151 53.050 -0.052 0.000 0.858 92 N CB 0.737 39.196 38.487 -0.047 0.000 0.970 92 N HN 0.049 nan 8.380 nan 0.000 0.471 93 V N 2.063 121.956 119.914 -0.035 0.000 2.439 93 V HA 0.025 4.145 4.120 0.001 0.000 0.271 93 V C 1.105 177.228 176.094 0.048 0.000 1.040 93 V CA 0.058 62.360 62.300 0.002 0.000 1.002 93 V CB 0.260 32.076 31.823 -0.011 0.000 1.000 93 V HN 0.189 nan 8.190 nan 0.000 0.477 94 N N 3.532 122.274 118.700 0.069 0.000 2.521 94 N HA 0.035 4.776 4.740 0.001 0.000 0.188 94 N C 0.206 175.859 175.510 0.238 0.000 1.146 94 N CA 0.268 53.389 53.050 0.118 0.000 0.893 94 N CB 0.259 38.798 38.487 0.087 0.000 0.975 94 N HN 0.640 nan 8.380 nan 0.000 0.451 95 K N 0.434 120.957 120.400 0.204 0.000 2.258 95 K HA 0.435 4.755 4.320 0.001 0.000 0.236 95 K C -2.792 173.936 176.600 0.213 0.000 1.008 95 K CA -2.199 54.193 56.287 0.175 0.000 0.869 95 K CB 0.959 33.484 32.500 0.043 0.000 1.171 95 K HN -0.284 nan 8.250 nan 0.000 0.447 96 P HA -0.027 nan 4.420 nan 0.000 0.266 96 P C -0.898 176.467 177.300 0.109 0.000 1.195 96 P CA 0.039 63.175 63.100 0.060 0.000 0.768 96 P CB 0.375 31.940 31.700 -0.225 0.000 0.838 97 T N 0.779 115.446 114.554 0.189 0.000 2.890 97 T HA 0.614 4.965 4.350 0.001 0.000 0.295 97 T C -0.436 174.488 174.700 0.374 0.000 0.993 97 T CA -0.720 61.538 62.100 0.262 0.000 0.979 97 T CB 0.354 69.326 68.868 0.172 0.000 0.967 97 T HN 0.044 nan 8.240 nan 0.000 0.441 98 I N 2.454 123.205 120.570 0.303 0.000 2.441 98 I HA 0.660 4.830 4.170 0.001 0.000 0.295 98 I C 0.294 176.409 176.117 -0.004 0.000 0.994 98 I CA -1.287 60.108 61.300 0.158 0.000 1.144 98 I CB 1.290 39.325 38.000 0.057 0.000 1.314 98 I HN 0.947 nan 8.210 nan 0.000 0.445 99 A N 5.120 127.784 122.820 -0.260 0.000 2.273 99 A HA 0.771 5.092 4.320 0.001 0.000 0.315 99 A C 0.047 177.475 177.584 -0.259 0.000 1.256 99 A CA -0.582 51.128 52.037 -0.545 0.000 0.851 99 A CB 0.773 19.129 19.000 -1.072 0.000 1.172 99 A HN 0.819 nan 8.150 nan 0.000 0.508 100 A N 3.079 125.873 122.820 -0.043 0.000 2.366 100 A HA 0.560 4.881 4.320 0.001 0.000 0.322 100 A C -0.319 177.325 177.584 0.101 0.000 1.397 100 A CA -0.283 51.782 52.037 0.047 0.000 0.984 100 A CB -0.099 18.961 19.000 0.100 0.000 1.149 100 A HN 0.882 nan 8.150 nan 0.000 0.540 101 V N 4.002 123.837 119.914 -0.131 0.000 2.350 101 V HA 0.328 4.448 4.120 0.001 0.000 0.276 101 V C -0.253 175.801 176.094 -0.066 0.000 1.028 101 V CA -0.402 61.746 62.300 -0.254 0.000 0.860 101 V CB 1.099 32.609 31.823 -0.522 0.000 0.990 101 V HN 0.890 nan 8.190 nan 0.000 0.453 102 D N 2.309 122.711 120.400 0.004 0.000 2.450 102 D HA 0.679 5.320 4.640 0.001 0.000 0.238 102 D C 0.604 176.857 176.300 -0.078 0.000 1.020 102 D CA 0.962 54.948 54.000 -0.023 0.000 1.010 102 D CB 2.492 43.320 40.800 0.048 0.000 1.342 102 D HN 0.730 nan 8.370 nan 0.000 0.530 103 G N 0.266 108.987 108.800 -0.132 0.000 2.561 103 G HA2 -0.285 3.676 3.960 0.001 0.000 0.289 103 G HA3 -0.285 3.676 3.960 0.001 0.000 0.289 103 G C -0.659 174.049 174.900 -0.320 0.000 1.169 103 G CA 0.348 45.334 45.100 -0.189 0.000 0.980 103 G HN 0.446 nan 8.290 nan 0.000 0.550 104 Y N 1.225 121.514 120.300 -0.019 0.000 2.377 104 Y HA 0.637 5.188 4.550 0.001 0.000 0.339 104 Y C 0.732 176.571 175.900 -0.102 0.000 1.011 104 Y CA -0.015 58.039 58.100 -0.076 0.000 1.093 104 Y CB 2.257 40.688 38.460 -0.049 0.000 1.201 104 Y HN 0.983 nan 8.280 nan 0.000 0.455 105 A N 5.570 128.338 122.820 -0.087 0.000 2.399 105 A HA 0.702 5.022 4.320 0.001 0.000 0.327 105 A C -0.927 176.694 177.584 0.063 0.000 1.367 105 A CA -0.442 51.537 52.037 -0.096 0.000 0.842 105 A CB -0.434 18.172 19.000 -0.657 0.000 1.142 105 A HN 0.732 nan 8.150 nan 0.000 0.495 106 I N 2.302 122.984 120.570 0.186 0.000 2.404 106 I HA 0.538 4.709 4.170 0.001 0.000 0.293 106 I C 1.371 177.674 176.117 0.310 0.000 0.992 106 I CA 0.117 61.544 61.300 0.212 0.000 1.149 106 I CB 1.807 39.816 38.000 0.014 0.000 1.315 106 I HN 0.886 nan 8.210 nan 0.000 0.446 107 G N 5.687 114.725 108.800 0.397 0.000 2.752 107 G HA2 -0.403 3.557 3.960 0.001 0.000 0.349 107 G HA3 -0.403 3.557 3.960 0.001 0.000 0.349 107 G C 1.045 176.193 174.900 0.413 0.000 1.181 107 G CA 0.997 46.337 45.100 0.400 0.000 0.949 107 G HN 0.577 nan 8.290 nan 0.000 0.562 108 M N 1.313 121.166 119.600 0.421 0.000 2.202 108 M HA -0.048 4.433 4.480 0.001 0.000 0.262 108 M C 2.784 179.412 176.300 0.546 0.000 1.063 108 M CA 2.100 57.673 55.300 0.456 0.000 1.097 108 M CB -0.592 32.241 32.600 0.389 0.000 1.382 108 M HN 0.573 nan 8.290 nan 0.000 0.413 109 G N -0.592 108.529 108.800 0.535 0.000 2.403 109 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 109 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 109 G C 1.224 176.539 174.900 0.690 0.000 1.154 109 G CA 0.072 45.548 45.100 0.627 0.000 0.784 109 G HN 0.308 nan 8.290 nan 0.000 0.538 110 F N 1.651 121.829 119.950 0.381 0.000 2.069 110 F HA -0.083 4.445 4.527 0.001 0.000 0.298 110 F C 2.897 178.910 175.800 0.354 0.000 1.113 110 F CA 1.728 59.962 58.000 0.392 0.000 1.214 110 F CB -0.625 38.577 39.000 0.336 0.000 0.978 110 F HN 0.219 nan 8.300 nan 0.000 0.474 111 Q N -1.174 118.924 119.800 0.497 0.000 2.050 111 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 111 Q C 2.238 178.271 176.000 0.055 0.000 0.980 111 Q CA 1.948 57.824 55.803 0.122 0.000 0.840 111 Q CB -0.708 27.951 28.738 -0.131 0.000 0.898 111 Q HN 0.452 nan 8.270 nan 0.000 0.424 112 F N 1.413 121.449 119.950 0.143 0.000 2.087 112 F HA -0.297 4.231 4.527 0.001 0.000 0.299 112 F C 2.121 178.284 175.800 0.605 0.000 1.100 112 F CA 1.569 59.784 58.000 0.359 0.000 1.226 112 F CB -0.470 38.858 39.000 0.546 0.000 0.983 112 F HN 0.033 nan 8.300 nan 0.000 0.479 113 A N 0.409 123.646 122.820 0.695 0.000 1.933 113 A HA -0.146 4.175 4.320 0.001 0.000 0.218 113 A C 2.224 180.086 177.584 0.464 0.000 1.175 113 A CA 1.734 54.079 52.037 0.513 0.000 0.628 113 A CB -1.251 17.938 19.000 0.316 0.000 0.814 113 A HN 0.501 nan 8.150 nan 0.000 0.444 114 L N -0.606 120.863 121.223 0.409 0.000 2.450 114 L HA -0.134 4.207 4.340 0.001 0.000 0.224 114 L C 2.147 179.218 176.870 0.336 0.000 1.149 114 L CA 0.358 55.422 54.840 0.373 0.000 0.816 114 L CB -0.392 41.886 42.059 0.365 0.000 0.932 114 L HN 0.339 nan 8.230 nan 0.000 0.449 115 M N -1.086 118.608 119.600 0.156 0.000 2.492 115 M HA 0.043 4.524 4.480 0.001 0.000 0.262 115 M C 0.547 176.786 176.300 -0.102 0.000 1.090 115 M CA 0.674 55.908 55.300 -0.110 0.000 1.110 115 M CB -0.681 31.687 32.600 -0.387 0.000 1.407 115 M HN -0.050 nan 8.290 nan 0.000 0.470 116 F N 1.129 121.089 119.950 0.016 0.000 2.380 116 F HA 0.109 4.637 4.527 0.002 0.000 0.325 116 F C 1.667 177.529 175.800 0.102 0.000 1.136 116 F CA -0.311 57.715 58.000 0.043 0.000 1.171 116 F CB 0.348 39.372 39.000 0.040 0.000 1.230 116 F HN 0.028 nan 8.300 nan 0.000 0.554 117 D N -0.442 120.132 120.400 0.289 0.000 2.149 117 D HA -0.057 4.584 4.640 0.001 0.000 0.201 117 D C 0.471 176.899 176.300 0.213 0.000 0.972 117 D CA 1.408 55.548 54.000 0.234 0.000 0.835 117 D CB 0.166 41.117 40.800 0.252 0.000 0.966 117 D HN 0.357 nan 8.370 nan 0.000 0.476 118 Q N -0.372 119.559 119.800 0.219 0.000 2.456 118 Q HA 0.528 4.869 4.340 0.001 0.000 0.284 118 Q C -0.726 175.337 176.000 0.105 0.000 1.061 118 Q CA -0.516 55.374 55.803 0.145 0.000 0.799 118 Q CB 3.055 31.858 28.738 0.109 0.000 1.445 118 Q HN -0.049 nan 8.270 nan 0.000 0.411 119 R N 1.150 121.683 120.500 0.056 0.000 2.514 119 R HA 0.582 4.923 4.340 0.001 0.000 0.296 119 R C -0.806 175.489 176.300 -0.008 0.000 1.012 119 R CA -0.345 55.752 56.100 -0.005 0.000 0.897 119 R CB 1.464 31.774 30.300 0.017 0.000 1.184 119 R HN 0.407 nan 8.270 nan 0.000 0.440 120 L N 4.013 125.217 121.223 -0.032 0.000 2.334 120 L HA 0.686 5.027 4.340 0.001 0.000 0.276 120 L C 0.040 176.897 176.870 -0.022 0.000 1.014 120 L CA -1.039 53.790 54.840 -0.018 0.000 0.815 120 L CB 1.623 43.671 42.059 -0.019 0.000 1.268 120 L HN 0.574 nan 8.230 nan 0.000 0.428 121 M N 1.252 120.856 119.600 0.007 0.000 2.716 121 M HA 0.877 5.358 4.480 0.001 0.000 0.307 121 M C -0.645 175.660 176.300 0.008 0.000 1.223 121 M CA -0.624 54.684 55.300 0.014 0.000 0.871 121 M CB 2.170 34.828 32.600 0.097 0.000 1.739 121 M HN 0.570 nan 8.290 nan 0.000 0.475 122 A N 1.327 124.146 122.820 -0.001 0.000 2.386 122 A HA 0.425 4.745 4.320 0.001 0.000 0.248 122 A C 1.099 178.680 177.584 -0.006 0.000 1.082 122 A CA -0.006 52.030 52.037 -0.002 0.000 0.789 122 A CB 0.120 19.117 19.000 -0.006 0.000 1.025 122 A HN 1.094 nan 8.150 nan 0.000 0.490 123 S N 0.523 116.220 115.700 -0.005 0.000 2.400 123 S HA -0.189 4.282 4.470 0.001 0.000 0.232 123 S C 1.384 175.975 174.600 -0.015 0.000 1.025 123 S CA 1.893 60.090 58.200 -0.006 0.000 0.993 123 S CB -0.943 62.255 63.200 -0.005 0.000 0.808 123 S HN 1.276 nan 8.310 nan 0.000 0.478 124 T N -0.916 113.621 114.554 -0.029 0.000 3.107 124 T HA 0.644 4.995 4.350 0.001 0.000 0.249 124 T C 0.589 175.230 174.700 -0.098 0.000 1.096 124 T CA 0.079 62.149 62.100 -0.050 0.000 1.012 124 T CB -0.153 68.687 68.868 -0.046 0.000 0.977 124 T HN 0.570 nan 8.240 nan 0.000 0.527 125 A N 1.404 124.168 122.820 -0.094 0.000 2.246 125 A HA 0.745 5.066 4.320 0.001 0.000 0.291 125 A C -0.227 177.267 177.584 -0.150 0.000 1.103 125 A CA -0.900 51.038 52.037 -0.164 0.000 0.844 125 A CB 0.304 19.224 19.000 -0.134 0.000 1.136 125 A HN 0.518 nan 8.150 nan 0.000 0.500 126 N N -1.500 117.063 118.700 -0.230 0.000 2.287 126 N HA 0.555 5.296 4.740 0.001 0.000 0.289 126 N C -1.734 173.732 175.510 -0.074 0.000 1.066 126 N CA -0.209 52.800 53.050 -0.069 0.000 0.841 126 N CB 1.465 39.931 38.487 -0.034 0.000 1.599 126 N HN 0.449 nan 8.380 nan 0.000 0.476 127 F N 1.124 121.021 119.950 -0.090 0.000 2.422 127 F HA 0.689 5.217 4.527 0.001 0.000 0.333 127 F C 0.021 175.832 175.800 0.017 0.000 1.095 127 F CA -0.552 57.307 58.000 -0.235 0.000 1.038 127 F CB 1.270 39.848 39.000 -0.704 0.000 1.156 127 F HN 0.031 nan 8.300 nan 0.000 0.483 128 V N 3.546 123.661 119.914 0.335 0.000 2.932 128 V HA 0.414 4.535 4.120 0.001 0.000 0.307 128 V C -0.782 175.659 176.094 0.579 0.000 1.147 128 V CA -0.823 61.729 62.300 0.420 0.000 0.951 128 V CB 2.065 34.043 31.823 0.259 0.000 1.031 128 V HN 0.683 nan 8.190 nan 0.000 0.426 129 M N 6.077 125.934 119.600 0.428 0.000 2.693 129 M HA 0.453 4.934 4.480 0.001 0.000 0.224 129 M C -2.421 174.019 176.300 0.234 0.000 1.149 129 M CA -1.389 54.072 55.300 0.269 0.000 0.622 129 M CB 1.669 34.266 32.600 -0.005 0.000 1.443 129 M HN 0.422 nan 8.290 nan 0.000 0.431 130 P HA 0.206 nan 4.420 nan 0.000 0.254 130 P C 0.185 177.751 177.300 0.443 0.000 1.494 130 P CA 0.222 63.539 63.100 0.362 0.000 0.961 130 P CB 0.414 32.378 31.700 0.440 0.000 1.493 131 E N 0.644 121.033 120.200 0.315 0.000 2.049 131 E HA -0.163 4.188 4.350 0.001 0.000 0.198 131 E C 1.943 178.589 176.600 0.078 0.000 1.007 131 E CA 1.476 57.946 56.400 0.116 0.000 0.809 131 E CB -0.943 28.775 29.700 0.029 0.000 0.749 131 E HN 0.272 nan 8.360 nan 0.000 0.450 132 L N 0.395 121.670 121.223 0.087 0.000 2.141 132 L HA -0.146 4.195 4.340 0.001 0.000 0.209 132 L C 2.461 179.357 176.870 0.042 0.000 1.094 132 L CA 1.092 55.966 54.840 0.056 0.000 0.763 132 L CB -0.426 41.683 42.059 0.084 0.000 0.908 132 L HN 0.100 nan 8.230 nan 0.000 0.437 133 K N 0.196 120.624 120.400 0.048 0.000 2.074 133 K HA -0.218 4.103 4.320 0.001 0.000 0.209 133 K C 1.501 178.008 176.600 -0.156 0.000 1.048 133 K CA 1.736 57.980 56.287 -0.072 0.000 0.926 133 K CB -0.051 32.376 32.500 -0.121 0.000 0.713 133 K HN 0.412 nan 8.250 nan 0.000 0.444 134 H N -1.792 117.330 119.070 0.088 0.000 2.529 134 H HA 0.231 4.788 4.556 0.001 0.000 0.277 134 H C 0.629 175.954 175.328 -0.006 0.000 1.004 134 H CA 0.471 56.574 56.048 0.092 0.000 1.167 134 H CB 1.047 30.976 29.762 0.278 0.000 1.445 134 H HN 0.505 nan 8.280 nan 0.000 0.554 135 G N 0.937 109.762 108.800 0.042 0.000 2.160 135 G HA2 -0.246 3.715 3.960 0.001 0.000 0.251 135 G HA3 -0.246 3.715 3.960 0.001 0.000 0.251 135 G C -0.119 174.740 174.900 -0.069 0.000 1.008 135 G CA 0.068 45.162 45.100 -0.011 0.000 0.724 135 G HN 0.225 nan 8.290 nan 0.000 0.514 136 I N 0.986 121.470 120.570 -0.142 0.000 2.437 136 I HA 0.540 4.710 4.170 0.001 0.000 0.298 136 I C 1.386 177.436 176.117 -0.112 0.000 0.984 136 I CA -0.350 60.824 61.300 -0.210 0.000 1.214 136 I CB 0.874 38.530 38.000 -0.574 0.000 1.365 136 I HN 0.136 nan 8.210 nan 0.000 0.469 137 G N 3.127 111.866 108.800 -0.102 0.000 2.636 137 G HA2 0.205 4.166 3.960 0.001 0.000 0.246 137 G HA3 0.205 4.166 3.960 0.001 0.000 0.246 137 G C 0.092 174.988 174.900 -0.006 0.000 1.216 137 G CA -0.114 44.841 45.100 -0.242 0.000 0.854 137 G HN 0.781 nan 8.290 nan 0.000 0.572 138 C N 0.620 119.918 119.300 -0.004 0.000 3.543 138 C HA 0.325 4.786 4.460 0.001 0.000 0.281 138 C C 2.239 177.268 174.990 0.065 0.000 2.362 138 C CA 0.095 59.156 59.018 0.072 0.000 1.649 138 C CB -1.234 26.521 27.740 0.026 0.000 3.429 138 C HN 0.828 nan 8.230 nan 0.000 0.407 139 S N 0.341 116.096 115.700 0.092 0.000 2.359 139 S HA -0.153 4.318 4.470 0.001 0.000 0.224 139 S C 1.667 176.318 174.600 0.084 0.000 1.035 139 S CA 1.991 60.240 58.200 0.082 0.000 1.018 139 S CB -0.550 62.710 63.200 0.101 0.000 0.876 139 S HN 0.450 nan 8.310 nan 0.000 0.448 140 V N 2.616 122.599 119.914 0.116 0.000 2.261 140 V HA -0.068 4.053 4.120 0.001 0.000 0.246 140 V C 2.918 179.048 176.094 0.059 0.000 1.047 140 V CA 1.891 64.242 62.300 0.084 0.000 1.015 140 V CB -1.814 30.054 31.823 0.076 0.000 0.642 140 V HN 0.617 nan 8.190 nan 0.000 0.446 141 G N -0.237 108.592 108.800 0.048 0.000 2.459 141 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 141 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 141 G C 1.789 176.642 174.900 -0.078 0.000 1.183 141 G CA 1.302 46.385 45.100 -0.029 0.000 0.776 141 G HN 0.623 nan 8.290 nan 0.000 0.552 142 A N 1.219 123.999 122.820 -0.066 0.000 1.877 142 A HA 0.209 4.530 4.320 0.001 0.000 0.216 142 A C 2.874 180.444 177.584 -0.023 0.000 1.186 142 A CA 2.534 54.515 52.037 -0.093 0.000 0.620 142 A CB -0.994 17.948 19.000 -0.095 0.000 0.822 142 A HN 0.942 nan 8.150 nan 0.000 0.443 143 A N -0.017 122.820 122.820 0.029 0.000 1.873 143 A HA -0.184 4.137 4.320 0.001 0.000 0.218 143 A C 2.156 179.799 177.584 0.098 0.000 1.193 143 A CA 1.806 53.888 52.037 0.074 0.000 0.629 143 A CB -0.722 18.324 19.000 0.076 0.000 0.826 143 A HN 0.521 nan 8.150 nan 0.000 0.447 144 I N -1.292 119.329 120.570 0.085 0.000 2.113 144 I HA -0.238 3.933 4.170 0.001 0.000 0.238 144 I C 2.416 178.605 176.117 0.120 0.000 1.070 144 I CA 1.352 62.737 61.300 0.142 0.000 1.332 144 I CB -0.304 37.752 38.000 0.095 0.000 1.044 144 I HN 0.342 nan 8.210 nan 0.000 0.402 145 L N 1.049 122.282 121.223 0.017 0.000 2.083 145 L HA -0.076 4.264 4.340 0.001 0.000 0.209 145 L C 2.351 179.234 176.870 0.021 0.000 1.083 145 L CA 2.033 56.857 54.840 -0.025 0.000 0.752 145 L CB -1.306 40.629 42.059 -0.207 0.000 0.899 145 L HN 0.234 nan 8.230 nan 0.000 0.433 146 G N -1.326 107.485 108.800 0.019 0.000 2.440 146 G HA2 -0.371 3.590 3.960 0.001 0.000 0.218 146 G HA3 -0.371 3.590 3.960 0.001 0.000 0.218 146 G C 1.603 176.550 174.900 0.079 0.000 1.154 146 G CA 0.963 46.099 45.100 0.060 0.000 0.767 146 G HN 0.462 nan 8.290 nan 0.000 0.552 147 F N 2.378 122.285 119.950 -0.071 0.000 2.163 147 F HA -0.052 4.475 4.527 0.001 0.000 0.297 147 F C 2.968 178.622 175.800 -0.244 0.000 1.094 147 F CA 2.232 60.132 58.000 -0.167 0.000 1.290 147 F CB -0.354 38.492 39.000 -0.257 0.000 1.017 147 F HN 0.198 nan 8.300 nan 0.000 0.483 148 T N -3.307 111.231 114.554 -0.026 0.000 2.942 148 T HA -0.072 4.278 4.350 0.001 0.000 0.265 148 T C 1.107 175.633 174.700 -0.291 0.000 1.062 148 T CA 1.772 63.793 62.100 -0.132 0.000 1.139 148 T CB -0.462 68.509 68.868 0.172 0.000 0.883 148 T HN 0.468 nan 8.240 nan 0.000 0.468 149 H N 0.268 119.276 119.070 -0.104 0.000 3.398 149 H HA 0.534 5.091 4.556 0.001 0.000 0.260 149 H C 0.841 176.134 175.328 -0.059 0.000 1.189 149 H CA 0.124 56.128 56.048 -0.073 0.000 1.145 149 H CB 1.109 30.838 29.762 -0.055 0.000 1.599 149 H HN 0.731 nan 8.280 nan 0.000 0.615 150 G N -0.064 108.749 108.800 0.022 0.000 2.663 150 G HA2 -0.260 3.701 3.960 0.001 0.000 0.686 150 G HA3 -0.260 3.701 3.960 0.001 0.000 0.686 150 G C 0.112 175.062 174.900 0.084 0.000 1.246 150 G CA -0.255 44.871 45.100 0.043 0.000 0.795 150 G HN 0.162 nan 8.290 nan 0.000 0.627 151 F N 1.822 121.759 119.950 -0.023 0.000 2.051 151 F HA -0.051 4.477 4.527 0.002 0.000 0.296 151 F C 2.988 178.778 175.800 -0.017 0.000 1.122 151 F CA 3.170 61.159 58.000 -0.020 0.000 1.201 151 F CB -0.421 38.574 39.000 -0.009 0.000 0.978 151 F HN 0.907 nan 8.300 nan 0.000 0.472 152 S N -1.385 114.363 115.700 0.081 0.000 2.402 152 S HA -0.162 4.308 4.470 0.001 0.000 0.229 152 S C 1.895 176.460 174.600 -0.059 0.000 1.021 152 S CA 1.515 59.707 58.200 -0.013 0.000 0.974 152 S CB -1.194 62.077 63.200 0.118 0.000 0.800 152 S HN 0.456 nan 8.310 nan 0.000 0.484 153 T N 2.885 117.430 114.554 -0.015 0.000 2.737 153 T HA 0.014 4.364 4.350 0.001 0.000 0.265 153 T C 1.832 176.430 174.700 -0.170 0.000 1.038 153 T CA 1.459 63.556 62.100 -0.005 0.000 1.144 153 T CB -0.414 68.487 68.868 0.054 0.000 0.866 153 T HN 0.360 nan 8.240 nan 0.000 0.434 154 M N 1.392 120.860 119.600 -0.221 0.000 2.080 154 M HA -0.160 4.321 4.480 0.001 0.000 0.260 154 M C 2.225 178.264 176.300 -0.435 0.000 1.068 154 M CA 1.716 56.824 55.300 -0.319 0.000 1.109 154 M CB -0.802 31.630 32.600 -0.279 0.000 1.342 154 M HN 0.276 nan 8.290 nan 0.000 0.405 155 Q N 0.032 119.511 119.800 -0.536 0.000 2.029 155 Q HA -0.296 4.045 4.340 0.001 0.000 0.209 155 Q C 2.004 177.768 176.000 -0.395 0.000 0.999 155 Q CA 2.612 58.035 55.803 -0.634 0.000 0.857 155 Q CB -0.445 28.024 28.738 -0.447 0.000 0.926 155 Q HN 0.680 nan 8.270 nan 0.000 0.415 156 E N 0.412 120.513 120.200 -0.164 0.000 2.038 156 E HA -0.214 4.136 4.350 0.001 0.000 0.195 156 E C 1.983 178.561 176.600 -0.038 0.000 1.000 156 E CA 1.162 57.557 56.400 -0.009 0.000 0.803 156 E CB -0.119 29.637 29.700 0.093 0.000 0.750 156 E HN 0.315 nan 8.360 nan 0.000 0.448 157 I N 1.134 121.609 120.570 -0.158 0.000 2.090 157 I HA -0.286 3.885 4.170 0.001 0.000 0.236 157 I C 2.652 178.698 176.117 -0.118 0.000 1.064 157 I CA 1.529 62.730 61.300 -0.165 0.000 1.324 157 I CB -0.462 37.340 38.000 -0.330 0.000 1.044 157 I HN 0.326 nan 8.210 nan 0.000 0.399 158 I N -1.916 118.512 120.570 -0.236 0.000 2.361 158 I HA -0.280 3.891 4.170 0.001 0.000 0.251 158 I C 2.216 178.308 176.117 -0.043 0.000 1.133 158 I CA 1.685 62.872 61.300 -0.189 0.000 1.413 158 I CB -0.712 37.111 38.000 -0.294 0.000 1.073 158 I HN 0.108 nan 8.210 nan 0.000 0.424 159 Y N 1.326 121.605 120.300 -0.034 0.000 2.420 159 Y HA 0.073 4.623 4.550 0.001 0.000 0.292 159 Y C 2.616 178.520 175.900 0.007 0.000 1.119 159 Y CA 0.592 58.681 58.100 -0.017 0.000 1.229 159 Y CB -0.735 37.709 38.460 -0.028 0.000 1.026 159 Y HN 0.309 nan 8.280 nan 0.000 0.554 160 Q N -1.546 118.350 119.800 0.159 0.000 2.269 160 Q HA 0.001 4.341 4.340 0.001 0.000 0.201 160 Q C 0.690 176.756 176.000 0.110 0.000 0.946 160 Q CA 0.888 56.765 55.803 0.123 0.000 0.877 160 Q CB 0.055 28.865 28.738 0.120 0.000 0.963 160 Q HN 0.355 nan 8.270 nan 0.000 0.472 161 C N 2.398 121.765 119.300 0.111 0.000 4.056 161 C HA -0.169 4.292 4.460 0.001 0.000 0.302 161 C C 0.144 175.215 174.990 0.136 0.000 1.356 161 C CA 0.286 59.380 59.018 0.127 0.000 2.074 161 C CB -2.571 25.238 27.740 0.116 0.000 1.328 161 C HN 0.486 nan 8.230 nan 0.000 0.684 162 Q N -0.292 119.598 119.800 0.149 0.000 2.204 162 Q HA 0.550 4.891 4.340 0.001 0.000 0.254 162 Q C 0.268 176.380 176.000 0.186 0.000 0.981 162 Q CA -0.310 55.585 55.803 0.153 0.000 0.897 162 Q CB 1.495 30.321 28.738 0.146 0.000 1.273 162 Q HN 0.453 nan 8.270 nan 0.000 0.464 163 S N 1.454 117.258 115.700 0.173 0.000 2.416 163 S HA 0.293 4.764 4.470 0.001 0.000 0.287 163 S C -0.532 174.180 174.600 0.187 0.000 1.139 163 S CA -0.558 57.760 58.200 0.197 0.000 1.058 163 S CB -0.272 63.043 63.200 0.192 0.000 0.967 163 S HN 0.330 nan 8.310 nan 0.000 0.495 164 L N 5.786 127.137 121.223 0.214 0.000 2.268 164 L HA 0.348 4.689 4.340 0.001 0.000 0.289 164 L C 0.564 177.532 176.870 0.163 0.000 1.064 164 L CA -0.987 53.972 54.840 0.199 0.000 0.824 164 L CB 0.236 42.433 42.059 0.230 0.000 1.202 164 L HN 0.623 nan 8.230 nan 0.000 0.433 165 D N 2.850 123.319 120.400 0.114 0.000 2.414 165 D HA 0.164 4.805 4.640 0.001 0.000 0.259 165 D C 1.070 177.413 176.300 0.072 0.000 1.269 165 D CA -0.130 53.916 54.000 0.076 0.000 1.028 165 D CB 0.906 41.734 40.800 0.047 0.000 1.093 165 D HN 0.378 nan 8.370 nan 0.000 0.545 166 A N -0.344 122.504 122.820 0.046 0.000 1.858 166 A HA -0.034 4.287 4.320 0.001 0.000 0.216 166 A C -0.323 177.272 177.584 0.018 0.000 1.190 166 A CA 1.591 53.650 52.037 0.036 0.000 0.617 166 A CB -1.852 17.161 19.000 0.022 0.000 0.827 166 A HN 0.553 nan 8.150 nan 0.000 0.443 167 P HA -0.206 nan 4.420 nan 0.000 0.217 167 P C 1.615 178.904 177.300 -0.019 0.000 1.151 167 P CA 1.766 64.863 63.100 -0.005 0.000 0.849 167 P CB -0.065 31.632 31.700 -0.005 0.000 0.787 168 R N -0.635 119.865 120.500 -0.000 0.000 2.090 168 R HA -0.043 4.297 4.340 0.001 0.000 0.228 168 R C 2.048 178.369 176.300 0.034 0.000 1.110 168 R CA 1.558 57.651 56.100 -0.012 0.000 0.973 168 R CB -1.391 28.947 30.300 0.064 0.000 0.869 168 R HN 0.153 nan 8.270 nan 0.000 0.440 169 C N -0.968 118.362 119.300 0.051 0.000 2.440 169 C HA 0.020 4.481 4.460 0.001 0.000 0.278 169 C C 2.561 177.549 174.990 -0.003 0.000 1.295 169 C CA 0.518 59.536 59.018 -0.001 0.000 1.738 169 C CB -0.724 26.935 27.740 -0.136 0.000 1.987 169 C HN 0.283 nan 8.230 nan 0.000 0.492 170 V N 1.515 121.423 119.914 -0.011 0.000 2.295 170 V HA -0.236 3.884 4.120 0.001 0.000 0.246 170 V C 2.278 178.366 176.094 -0.010 0.000 1.049 170 V CA 2.624 64.919 62.300 -0.008 0.000 1.024 170 V CB -0.809 31.007 31.823 -0.012 0.000 0.648 170 V HN 0.544 nan 8.190 nan 0.000 0.447 171 D N -0.879 119.489 120.400 -0.053 0.000 2.149 171 D HA -0.243 4.397 4.640 0.001 0.000 0.198 171 D C 1.811 178.045 176.300 -0.109 0.000 0.990 171 D CA 1.650 55.580 54.000 -0.116 0.000 0.839 171 D CB -0.201 40.473 40.800 -0.209 0.000 0.948 171 D HN 0.541 nan 8.370 nan 0.000 0.460 172 Y N -0.755 119.534 120.300 -0.018 0.000 2.544 172 Y HA 0.217 4.768 4.550 0.002 0.000 0.286 172 Y C 1.717 177.643 175.900 0.044 0.000 1.141 172 Y CA 1.196 59.291 58.100 -0.008 0.000 1.299 172 Y CB -0.443 37.979 38.460 -0.063 0.000 1.030 172 Y HN 0.097 nan 8.280 nan 0.000 0.543 173 R N 0.321 120.916 120.500 0.160 0.000 3.423 173 R HA -0.206 4.135 4.340 0.001 0.000 0.271 173 R C 0.665 177.099 176.300 0.223 0.000 1.093 173 R CA 1.264 57.451 56.100 0.146 0.000 0.730 173 R CB -3.224 27.154 30.300 0.130 0.000 1.190 173 R HN 0.573 nan 8.270 nan 0.000 0.437 174 L N -0.746 120.511 121.223 0.057 0.000 2.418 174 L HA 0.239 4.580 4.340 0.001 0.000 0.218 174 L C 1.171 177.964 176.870 -0.128 0.000 1.125 174 L CA 1.287 56.056 54.840 -0.118 0.000 0.835 174 L CB 0.454 42.211 42.059 -0.504 0.000 0.953 174 L HN 0.693 nan 8.230 nan 0.000 0.454 175 V N -5.351 114.519 119.914 -0.074 0.000 3.130 175 V HA 0.394 4.514 4.120 0.001 0.000 0.310 175 V C -0.179 175.919 176.094 0.007 0.000 1.158 175 V CA -0.859 61.417 62.300 -0.041 0.000 1.029 175 V CB 1.844 33.635 31.823 -0.053 0.000 1.057 175 V HN 0.003 nan 8.190 nan 0.000 0.436 176 N N 0.201 118.912 118.700 0.018 0.000 2.356 176 N HA 0.246 4.987 4.740 0.001 0.000 0.178 176 N C 0.178 175.698 175.510 0.016 0.000 1.075 176 N CA 0.175 53.240 53.050 0.025 0.000 0.889 176 N CB 0.381 38.891 38.487 0.038 0.000 0.999 176 N HN 0.784 nan 8.380 nan 0.000 0.464 177 Q N -0.033 119.772 119.800 0.009 0.000 2.527 177 Q HA 0.427 4.768 4.340 0.001 0.000 0.280 177 Q C -2.022 173.980 176.000 0.004 0.000 0.977 177 Q CA -0.585 55.222 55.803 0.006 0.000 0.837 177 Q CB 2.759 31.500 28.738 0.005 0.000 1.454 177 Q HN -0.140 nan 8.270 nan 0.000 0.387 178 V N 2.492 122.408 119.914 0.003 0.000 2.531 178 V HA 0.698 4.819 4.120 0.001 0.000 0.301 178 V C -0.246 175.849 176.094 0.000 0.000 1.034 178 V CA -0.578 61.724 62.300 0.004 0.000 0.865 178 V CB 1.455 33.280 31.823 0.004 0.000 0.995 178 V HN 0.603 nan 8.190 nan 0.000 0.424 179 V N 0.923 120.836 119.914 -0.002 0.000 3.156 179 V HA 0.736 4.857 4.120 0.001 0.000 0.310 179 V C -0.409 175.683 176.094 -0.003 0.000 1.234 179 V CA -1.024 61.273 62.300 -0.004 0.000 1.065 179 V CB 2.090 33.908 31.823 -0.009 0.000 1.088 179 V HN 0.635 nan 8.190 nan 0.000 0.451 180 E N 0.681 120.878 120.200 -0.004 0.000 2.398 180 E HA 0.248 4.599 4.350 0.001 0.000 0.263 180 E C 1.290 177.891 176.600 0.001 0.000 1.046 180 E CA 0.527 56.925 56.400 -0.002 0.000 0.908 180 E CB 1.359 31.057 29.700 -0.003 0.000 0.963 180 E HN 0.762 nan 8.360 nan 0.000 0.431 181 S N 1.656 117.360 115.700 0.006 0.000 2.365 181 S HA -0.213 4.258 4.470 0.001 0.000 0.225 181 S C 1.934 176.549 174.600 0.025 0.000 1.039 181 S CA 1.819 60.032 58.200 0.023 0.000 1.033 181 S CB -0.201 63.011 63.200 0.021 0.000 0.887 181 S HN 0.660 nan 8.310 nan 0.000 0.447 182 S N 2.117 117.825 115.700 0.012 0.000 2.383 182 S HA -0.029 4.442 4.470 0.001 0.000 0.229 182 S C 1.886 176.480 174.600 -0.009 0.000 1.030 182 S CA 0.970 59.173 58.200 0.007 0.000 1.002 182 S CB -0.507 62.695 63.200 0.003 0.000 0.829 182 S HN 0.551 nan 8.310 nan 0.000 0.467 183 A N 0.943 123.755 122.820 -0.013 0.000 2.132 183 A HA 0.387 4.708 4.320 0.001 0.000 0.213 183 A C 1.993 179.551 177.584 -0.044 0.000 1.154 183 A CA 0.572 52.594 52.037 -0.025 0.000 0.753 183 A CB -0.546 18.443 19.000 -0.017 0.000 0.826 183 A HN 0.455 nan 8.150 nan 0.000 0.469 184 L N -0.480 120.716 121.223 -0.045 0.000 2.012 184 L HA -0.146 4.195 4.340 0.001 0.000 0.210 184 L C 2.169 178.953 176.870 -0.142 0.000 1.073 184 L CA 2.102 56.904 54.840 -0.063 0.000 0.748 184 L CB -0.605 41.445 42.059 -0.016 0.000 0.891 184 L HN 0.338 nan 8.230 nan 0.000 0.431 185 L N -0.353 120.722 121.223 -0.247 0.000 2.017 185 L HA -0.188 4.153 4.340 0.001 0.000 0.208 185 L C 2.065 178.822 176.870 -0.190 0.000 1.073 185 L CA 1.956 56.573 54.840 -0.372 0.000 0.745 185 L CB -1.091 40.648 42.059 -0.534 0.000 0.894 185 L HN 0.307 nan 8.230 nan 0.000 0.432 186 D N -0.081 120.247 120.400 -0.121 0.000 2.123 186 D HA -0.195 4.446 4.640 0.001 0.000 0.196 186 D C 2.234 178.509 176.300 -0.042 0.000 0.992 186 D CA 1.615 55.578 54.000 -0.061 0.000 0.833 186 D CB -0.330 40.446 40.800 -0.041 0.000 0.954 186 D HN 0.495 nan 8.370 nan 0.000 0.455 187 A N 0.787 123.578 122.820 -0.049 0.000 1.908 187 A HA -0.121 4.200 4.320 0.001 0.000 0.218 187 A C 2.297 179.861 177.584 -0.033 0.000 1.181 187 A CA 2.536 54.553 52.037 -0.033 0.000 0.627 187 A CB -0.885 18.096 19.000 -0.032 0.000 0.818 187 A HN 0.256 nan 8.150 nan 0.000 0.445 188 A N -0.180 122.605 122.820 -0.058 0.000 1.873 188 A HA -0.062 4.259 4.320 0.001 0.000 0.215 188 A C 2.118 179.672 177.584 -0.049 0.000 1.186 188 A CA 1.486 53.491 52.037 -0.054 0.000 0.616 188 A CB -0.633 18.319 19.000 -0.079 0.000 0.823 188 A HN 0.494 nan 8.150 nan 0.000 0.442 189 I N 0.072 120.608 120.570 -0.057 0.000 2.264 189 I HA -0.258 3.913 4.170 0.001 0.000 0.248 189 I C 2.549 178.674 176.117 0.013 0.000 1.111 189 I CA 1.776 63.043 61.300 -0.054 0.000 1.382 189 I CB -0.595 37.395 38.000 -0.018 0.000 1.060 189 I HN 0.312 nan 8.210 nan 0.000 0.418 190 T N -0.289 114.299 114.554 0.056 0.000 2.708 190 T HA -0.201 4.150 4.350 0.001 0.000 0.266 190 T C 1.898 176.622 174.700 0.039 0.000 1.037 190 T CA 0.963 63.116 62.100 0.089 0.000 1.146 190 T CB -0.275 68.614 68.868 0.035 0.000 0.865 190 T HN 0.286 nan 8.240 nan 0.000 0.435 191 Q N 0.787 120.586 119.800 -0.002 0.000 2.112 191 Q HA -0.134 4.206 4.340 0.001 0.000 0.206 191 Q C 2.715 178.677 176.000 -0.064 0.000 0.987 191 Q CA 1.858 57.647 55.803 -0.023 0.000 0.858 191 Q CB -0.623 28.108 28.738 -0.010 0.000 0.905 191 Q HN 0.610 nan 8.270 nan 0.000 0.420 192 A N 0.393 123.163 122.820 -0.083 0.000 1.898 192 A HA -0.196 4.125 4.320 0.001 0.000 0.216 192 A C 1.836 179.298 177.584 -0.204 0.000 1.181 192 A CA 1.338 53.284 52.037 -0.151 0.000 0.620 192 A CB -0.734 18.158 19.000 -0.180 0.000 0.819 192 A HN 0.388 nan 8.150 nan 0.000 0.442 193 H N -0.612 118.394 119.070 -0.106 0.000 2.387 193 H HA -0.087 4.470 4.556 0.001 0.000 0.299 193 H C 2.333 177.558 175.328 -0.173 0.000 1.090 193 H CA 1.719 57.698 56.048 -0.116 0.000 1.332 193 H CB -0.407 29.306 29.762 -0.081 0.000 1.386 193 H HN 0.286 nan 8.280 nan 0.000 0.516 194 V N 1.213 121.086 119.914 -0.068 0.000 2.261 194 V HA -0.287 3.834 4.120 0.001 0.000 0.246 194 V C 2.667 178.438 176.094 -0.539 0.000 1.047 194 V CA 1.840 64.016 62.300 -0.207 0.000 1.015 194 V CB -0.481 31.259 31.823 -0.138 0.000 0.642 194 V HN 0.334 nan 8.190 nan 0.000 0.446 195 M N -0.341 118.943 119.600 -0.526 0.000 2.229 195 M HA -0.093 4.388 4.480 0.001 0.000 0.264 195 M C 2.273 178.186 176.300 -0.646 0.000 1.063 195 M CA 1.754 56.595 55.300 -0.766 0.000 1.114 195 M CB -0.531 31.846 32.600 -0.371 0.000 1.387 195 M HN 0.402 nan 8.290 nan 0.000 0.420 196 A N 0.387 122.969 122.820 -0.398 0.000 2.019 196 A HA -0.127 4.194 4.320 0.001 0.000 0.219 196 A C 2.233 179.701 177.584 -0.193 0.000 1.164 196 A CA 1.890 53.763 52.037 -0.273 0.000 0.644 196 A CB -0.733 18.163 19.000 -0.175 0.000 0.805 196 A HN 0.583 nan 8.150 nan 0.000 0.449 197 S N -1.545 114.028 115.700 -0.212 0.000 2.522 197 S HA 0.068 4.539 4.470 0.001 0.000 0.227 197 S C 0.236 174.859 174.600 0.039 0.000 0.986 197 S CA -0.259 57.891 58.200 -0.084 0.000 0.929 197 S CB -0.484 62.677 63.200 -0.065 0.000 0.769 197 S HN 0.361 nan 8.310 nan 0.000 0.529 198 Y N 3.204 123.477 120.300 -0.044 0.000 2.442 198 Y HA 0.426 4.977 4.550 0.001 0.000 0.330 198 Y C -2.238 173.665 175.900 0.005 0.000 1.129 198 Y CA -3.344 54.754 58.100 -0.003 0.000 1.365 198 Y CB -0.907 37.568 38.460 0.025 0.000 1.233 198 Y HN 0.090 nan 8.280 nan 0.000 0.529 199 P HA -0.049 nan 4.420 nan 0.000 0.259 199 P C 0.175 177.572 177.300 0.161 0.000 1.163 199 P CA 0.647 63.827 63.100 0.134 0.000 0.760 199 P CB 0.728 32.490 31.700 0.104 0.000 0.762 200 A N 3.354 126.246 122.820 0.121 0.000 1.898 200 A HA -0.158 4.163 4.320 0.001 0.000 0.216 200 A C 2.224 179.906 177.584 0.163 0.000 1.181 200 A CA 1.981 54.103 52.037 0.142 0.000 0.620 200 A CB -1.236 17.817 19.000 0.088 0.000 0.819 200 A HN 0.514 nan 8.150 nan 0.000 0.442 201 S N 0.173 115.940 115.700 0.111 0.000 2.365 201 S HA -0.183 4.288 4.470 0.001 0.000 0.221 201 S C 2.381 177.040 174.600 0.099 0.000 1.037 201 S CA 1.642 59.895 58.200 0.088 0.000 1.060 201 S CB -0.804 62.432 63.200 0.060 0.000 0.974 201 S HN 0.880 nan 8.310 nan 0.000 0.427 202 A N 0.920 123.801 122.820 0.103 0.000 1.903 202 A HA -0.186 4.134 4.320 0.001 0.000 0.219 202 A C 1.974 179.629 177.584 0.118 0.000 1.191 202 A CA 2.055 54.145 52.037 0.088 0.000 0.638 202 A CB -1.004 18.044 19.000 0.080 0.000 0.823 202 A HN 0.489 nan 8.150 nan 0.000 0.451 203 F N 0.196 120.176 119.950 0.051 0.000 2.060 203 F HA -0.090 4.437 4.527 0.001 0.000 0.295 203 F C 2.083 177.916 175.800 0.054 0.000 1.120 203 F CA 1.746 59.789 58.000 0.071 0.000 1.205 203 F CB -0.331 38.741 39.000 0.120 0.000 0.986 203 F HN 0.170 nan 8.300 nan 0.000 0.470 204 I N 0.665 121.375 120.570 0.233 0.000 2.151 204 I HA -0.410 3.760 4.170 0.001 0.000 0.243 204 I C 1.882 177.987 176.117 -0.020 0.000 1.080 204 I CA 1.798 63.168 61.300 0.117 0.000 1.339 204 I CB -0.659 37.428 38.000 0.146 0.000 1.039 204 I HN 0.225 nan 8.210 nan 0.000 0.409 205 N N 0.004 118.699 118.700 -0.008 0.000 2.244 205 N HA -0.116 4.625 4.740 0.001 0.000 0.183 205 N C 1.783 177.252 175.510 -0.069 0.000 1.016 205 N CA 1.560 54.594 53.050 -0.027 0.000 0.866 205 N CB -0.528 37.956 38.487 -0.006 0.000 0.980 205 N HN 0.313 nan 8.380 nan 0.000 0.430 206 T N 0.579 115.064 114.554 -0.115 0.000 2.701 206 T HA -0.112 4.239 4.350 0.001 0.000 0.263 206 T C 1.815 176.395 174.700 -0.199 0.000 1.040 206 T CA 1.106 63.117 62.100 -0.148 0.000 1.147 206 T CB -0.121 68.645 68.868 -0.170 0.000 0.865 206 T HN 0.261 nan 8.240 nan 0.000 0.426 207 K N 1.086 121.272 120.400 -0.357 0.000 2.063 207 K HA -0.133 4.187 4.320 0.001 0.000 0.208 207 K C 2.516 179.035 176.600 -0.134 0.000 1.048 207 K CA 1.214 57.304 56.287 -0.328 0.000 0.928 207 K CB -0.094 32.102 32.500 -0.507 0.000 0.713 207 K HN 0.131 nan 8.250 nan 0.000 0.442 208 R N 0.050 120.491 120.500 -0.099 0.000 2.083 208 R HA -0.170 4.171 4.340 0.001 0.000 0.237 208 R C 2.187 178.476 176.300 -0.020 0.000 1.137 208 R CA 1.616 57.692 56.100 -0.039 0.000 0.951 208 R CB -0.414 29.871 30.300 -0.024 0.000 0.851 208 R HN 0.322 nan 8.270 nan 0.000 0.434 209 A N 0.110 122.912 122.820 -0.030 0.000 1.908 209 A HA -0.124 4.197 4.320 0.001 0.000 0.218 209 A C 2.277 179.865 177.584 0.006 0.000 1.181 209 A CA 1.711 53.740 52.037 -0.013 0.000 0.627 209 A CB -0.532 18.453 19.000 -0.026 0.000 0.818 209 A HN 0.248 nan 8.150 nan 0.000 0.445 210 V N 0.659 120.568 119.914 -0.008 0.000 2.270 210 V HA -0.209 3.912 4.120 0.001 0.000 0.245 210 V C 2.004 178.160 176.094 0.102 0.000 1.043 210 V CA 2.171 64.487 62.300 0.027 0.000 1.014 210 V CB -0.889 30.931 31.823 -0.006 0.000 0.645 210 V HN 0.540 nan 8.190 nan 0.000 0.447 211 N N -0.361 118.393 118.700 0.090 0.000 2.515 211 N HA -0.054 4.687 4.740 0.001 0.000 0.185 211 N C 1.632 177.220 175.510 0.129 0.000 1.109 211 N CA 0.495 53.634 53.050 0.148 0.000 0.903 211 N CB -0.222 38.306 38.487 0.068 0.000 0.969 211 N HN 0.480 nan 8.380 nan 0.000 0.450 212 K N 1.352 121.808 120.400 0.093 0.000 1.991 212 K HA -0.092 4.229 4.320 0.001 0.000 0.212 212 K C -0.915 175.761 176.600 0.126 0.000 1.049 212 K CA 1.310 57.649 56.287 0.086 0.000 0.932 212 K CB -0.743 31.793 32.500 0.061 0.000 0.717 212 K HN 0.097 nan 8.250 nan 0.000 0.441 213 P HA -0.199 nan 4.420 nan 0.000 0.216 213 P C 1.444 178.808 177.300 0.106 0.000 1.150 213 P CA 1.145 64.343 63.100 0.164 0.000 0.837 213 P CB -0.195 31.654 31.700 0.248 0.000 0.786 214 F N 0.697 120.547 119.950 -0.167 0.000 2.102 214 F HA -0.132 4.396 4.527 0.001 0.000 0.298 214 F C 2.381 177.979 175.800 -0.336 0.000 1.105 214 F CA 0.588 58.209 58.000 -0.632 0.000 1.239 214 F CB -1.265 37.520 39.000 -0.357 0.000 0.991 214 F HN -0.241 nan 8.300 nan 0.000 0.474 215 I N -0.750 119.837 120.570 0.029 0.000 2.163 215 I HA -0.370 3.801 4.170 0.001 0.000 0.243 215 I C 2.699 178.820 176.117 0.005 0.000 1.085 215 I CA 1.758 63.028 61.300 -0.049 0.000 1.347 215 I CB -0.725 37.255 38.000 -0.034 0.000 1.044 215 I HN 0.191 nan 8.210 nan 0.000 0.408 216 H N 0.907 119.959 119.070 -0.030 0.000 2.387 216 H HA -0.190 4.366 4.556 0.001 0.000 0.299 216 H C 2.084 177.399 175.328 -0.022 0.000 1.090 216 H CA 1.783 57.821 56.048 -0.016 0.000 1.332 216 H CB -0.040 29.727 29.762 0.008 0.000 1.386 216 H HN 0.273 nan 8.280 nan 0.000 0.516 217 L N 0.607 121.919 121.223 0.148 0.000 2.056 217 L HA -0.085 4.256 4.340 0.001 0.000 0.207 217 L C 2.465 179.350 176.870 0.025 0.000 1.078 217 L CA 1.180 56.067 54.840 0.077 0.000 0.749 217 L CB -0.755 41.262 42.059 -0.071 0.000 0.901 217 L HN 0.203 nan 8.230 nan 0.000 0.433 218 L N -0.500 120.718 121.223 -0.008 0.000 2.079 218 L HA -0.209 4.132 4.340 0.001 0.000 0.210 218 L C 2.558 179.400 176.870 -0.047 0.000 1.081 218 L CA 1.366 56.190 54.840 -0.027 0.000 0.752 218 L CB -0.533 41.477 42.059 -0.081 0.000 0.896 218 L HN 0.345 nan 8.230 nan 0.000 0.433 219 E N 0.033 120.188 120.200 -0.075 0.000 2.150 219 E HA -0.194 4.157 4.350 0.001 0.000 0.193 219 E C 2.194 178.740 176.600 -0.091 0.000 0.985 219 E CA 1.145 57.480 56.400 -0.108 0.000 0.814 219 E CB 0.070 29.667 29.700 -0.172 0.000 0.752 219 E HN 0.429 nan 8.360 nan 0.000 0.466 220 Q N -0.884 118.877 119.800 -0.064 0.000 2.049 220 Q HA -0.084 4.257 4.340 0.001 0.000 0.198 220 Q C 2.161 178.160 176.000 -0.003 0.000 0.971 220 Q CA 1.809 57.599 55.803 -0.022 0.000 0.833 220 Q CB -0.150 28.612 28.738 0.039 0.000 0.896 220 Q HN 0.231 nan 8.270 nan 0.000 0.434 221 T N 0.991 115.550 114.554 0.009 0.000 2.737 221 T HA -0.227 4.124 4.350 0.001 0.000 0.269 221 T C 1.646 176.341 174.700 -0.007 0.000 1.040 221 T CA 1.428 63.538 62.100 0.017 0.000 1.142 221 T CB -0.197 68.689 68.868 0.029 0.000 0.861 221 T HN 0.272 nan 8.240 nan 0.000 0.456 222 R N 1.096 121.574 120.500 -0.037 0.000 2.088 222 R HA -0.153 4.187 4.340 0.001 0.000 0.232 222 R C 1.950 178.226 176.300 -0.040 0.000 1.136 222 R CA 2.152 58.214 56.100 -0.063 0.000 0.926 222 R CB -0.492 29.758 30.300 -0.084 0.000 0.837 222 R HN 0.321 nan 8.270 nan 0.000 0.429 223 D N 0.205 120.585 120.400 -0.034 0.000 2.172 223 D HA -0.200 4.441 4.640 0.001 0.000 0.196 223 D C 1.675 177.975 176.300 0.001 0.000 0.999 223 D CA 1.669 55.658 54.000 -0.020 0.000 0.856 223 D CB -0.168 40.618 40.800 -0.022 0.000 0.934 223 D HN 0.472 nan 8.370 nan 0.000 0.453 224 A N 0.551 123.377 122.820 0.010 0.000 1.843 224 A HA -0.057 4.264 4.320 0.001 0.000 0.213 224 A C 2.434 180.046 177.584 0.047 0.000 1.202 224 A CA 1.274 53.328 52.037 0.029 0.000 0.607 224 A CB -0.655 18.366 19.000 0.036 0.000 0.847 224 A HN 0.114 nan 8.150 nan 0.000 0.445 225 S N -0.058 115.675 115.700 0.054 0.000 2.440 225 S HA -0.192 4.279 4.470 0.001 0.000 0.240 225 S C 1.850 176.532 174.600 0.137 0.000 1.014 225 S CA 1.699 59.968 58.200 0.114 0.000 0.980 225 S CB -0.324 62.933 63.200 0.094 0.000 0.775 225 S HN 0.569 nan 8.310 nan 0.000 0.499 226 K N 1.340 121.781 120.400 0.068 0.000 1.991 226 K HA -0.089 4.232 4.320 0.001 0.000 0.212 226 K C 2.429 179.086 176.600 0.094 0.000 1.049 226 K CA 1.404 57.735 56.287 0.073 0.000 0.932 226 K CB -0.417 32.103 32.500 0.033 0.000 0.717 226 K HN 0.339 nan 8.250 nan 0.000 0.441 227 A N 1.099 123.959 122.820 0.067 0.000 1.986 227 A HA -0.160 4.161 4.320 0.001 0.000 0.220 227 A C 2.350 179.970 177.584 0.060 0.000 1.171 227 A CA 2.091 54.161 52.037 0.056 0.000 0.640 227 A CB -0.803 18.221 19.000 0.040 0.000 0.811 227 A HN 0.238 nan 8.150 nan 0.000 0.451 228 V N -4.236 115.722 119.914 0.074 0.000 2.374 228 V HA -0.079 4.042 4.120 0.001 0.000 0.241 228 V C 2.121 178.229 176.094 0.024 0.000 1.034 228 V CA 1.542 63.864 62.300 0.036 0.000 1.037 228 V CB -1.440 30.388 31.823 0.008 0.000 0.682 228 V HN 0.606 nan 8.190 nan 0.000 0.463 229 H N 0.596 119.705 119.070 0.064 0.000 2.489 229 H HA -0.079 4.478 4.556 0.001 0.000 0.295 229 H C 2.212 177.583 175.328 0.072 0.000 1.082 229 H CA 1.861 57.964 56.048 0.091 0.000 1.295 229 H CB 0.160 30.023 29.762 0.168 0.000 1.380 229 H HN 0.367 nan 8.280 nan 0.000 0.548 230 K N 1.120 121.616 120.400 0.160 0.000 1.991 230 K HA -0.013 4.308 4.320 0.001 0.000 0.212 230 K C 1.205 177.839 176.600 0.056 0.000 1.049 230 K CA 1.015 57.358 56.287 0.093 0.000 0.932 230 K CB -0.329 32.213 32.500 0.070 0.000 0.717 230 K HN 0.194 nan 8.250 nan 0.000 0.441 231 A N 0.000 122.843 122.820 0.038 0.000 2.254 231 A HA 0.000 4.321 4.320 0.001 0.000 0.244 231 A CA 0.000 52.048 52.037 0.018 0.000 0.836 231 A CB 0.000 19.008 19.000 0.014 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486