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 3kit_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.326 177.300 0.043 0.000 1.155 2 P CA 0.000 63.122 63.100 0.036 0.000 0.800 2 P CB 0.000 31.726 31.700 0.044 0.000 0.726 3 L N 1.173 122.419 121.223 0.037 0.000 3.128 3 L HA 0.331 4.671 4.340 -0.000 0.000 0.277 3 L C -0.433 176.454 176.870 0.029 0.000 1.171 3 L CA 0.378 55.242 54.840 0.041 0.000 1.008 3 L CB 0.633 42.709 42.059 0.029 0.000 1.442 3 L HN 0.598 nan 8.230 nan 0.000 0.584 4 D N -1.061 119.347 120.400 0.013 0.000 2.717 4 D HA 0.541 5.181 4.640 -0.000 0.000 0.223 4 D C -0.774 175.515 176.300 -0.018 0.000 1.240 4 D CA -0.339 53.646 54.000 -0.025 0.000 0.801 4 D CB 1.886 42.664 40.800 -0.036 0.000 1.556 4 D HN -0.193 nan 8.370 nan 0.000 0.462 5 V N -0.180 119.707 119.914 -0.046 0.000 3.069 5 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 5 V C 1.781 177.851 176.094 -0.040 0.000 1.369 5 V CA -0.372 61.919 62.300 -0.015 0.000 1.047 5 V CB 0.296 32.141 31.823 0.037 0.000 1.098 5 V HN 0.852 nan 8.190 nan 0.000 0.473 6 A N -0.180 122.634 122.820 -0.010 0.000 2.106 6 A HA -0.159 4.161 4.320 -0.000 0.000 0.207 6 A C 1.890 179.453 177.584 -0.035 0.000 1.226 6 A CA 2.549 54.578 52.037 -0.014 0.000 0.783 6 A CB -1.238 17.762 19.000 -0.000 0.000 0.826 6 A HN 0.829 nan 8.150 nan 0.000 0.507 7 L N -0.902 120.328 121.223 0.011 0.000 2.198 7 L HA -0.351 3.989 4.340 -0.000 0.000 0.218 7 L C 2.576 179.301 176.870 -0.241 0.000 1.084 7 L CA 2.223 57.088 54.840 0.042 0.000 0.779 7 L CB -0.624 41.613 42.059 0.296 0.000 0.890 7 L HN 0.634 nan 8.230 nan 0.000 0.439 8 K N 0.548 120.677 120.400 -0.451 0.000 1.965 8 K HA -0.222 4.098 4.320 -0.000 0.000 0.220 8 K C 2.176 178.603 176.600 -0.288 0.000 1.046 8 K CA 1.764 57.566 56.287 -0.809 0.000 0.974 8 K CB -0.387 31.787 32.500 -0.544 0.000 0.738 8 K HN -0.014 nan 8.250 nan 0.000 0.444 9 R N 0.608 121.067 120.500 -0.069 0.000 2.094 9 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 9 R C 1.494 177.835 176.300 0.069 0.000 1.137 9 R CA 2.139 58.287 56.100 0.080 0.000 0.943 9 R CB -0.200 30.110 30.300 0.017 0.000 0.850 9 R HN 0.188 nan 8.270 nan 0.000 0.433 10 K N -0.300 120.098 120.400 -0.003 0.000 2.687 10 K HA -0.172 4.148 4.320 -0.000 0.000 0.197 10 K C 0.808 177.422 176.600 0.025 0.000 1.018 10 K CA 0.511 56.803 56.287 0.008 0.000 1.035 10 K CB -0.023 32.481 32.500 0.006 0.000 0.834 10 K HN 0.372 nan 8.250 nan 0.000 0.496 11 Y N -0.876 119.294 120.300 -0.215 0.000 2.472 11 Y HA -0.018 4.532 4.550 -0.000 0.000 0.288 11 Y C 1.428 177.173 175.900 -0.257 0.000 1.154 11 Y CA 0.458 58.377 58.100 -0.302 0.000 1.238 11 Y CB -0.010 38.089 38.460 -0.602 0.000 1.287 11 Y HN -0.020 nan 8.280 nan 0.000 0.524 12 Y N 1.489 121.589 120.300 -0.333 0.000 2.286 12 Y HA 0.007 4.557 4.550 -0.000 0.000 0.293 12 Y C 2.049 177.819 175.900 -0.218 0.000 1.124 12 Y CA 1.094 58.958 58.100 -0.394 0.000 1.178 12 Y CB -0.813 37.498 38.460 -0.248 0.000 1.010 12 Y HN 0.331 nan 8.280 nan 0.000 0.536 13 E N 0.403 120.640 120.200 0.060 0.000 2.463 13 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 13 E C 0.379 176.975 176.600 -0.007 0.000 1.083 13 E CA 0.659 57.070 56.400 0.018 0.000 0.872 13 E CB -0.018 29.698 29.700 0.026 0.000 0.966 13 E HN 0.620 nan 8.360 nan 0.000 0.491 14 E N -0.463 119.720 120.200 -0.029 0.000 2.895 14 E HA 0.002 4.352 4.350 -0.000 0.000 0.254 14 E C 1.611 178.202 176.600 -0.015 0.000 1.139 14 E CA 0.418 56.809 56.400 -0.014 0.000 1.832 14 E CB 0.399 30.101 29.700 0.004 0.000 2.683 14 E HN 0.070 nan 8.360 nan 0.000 1.040 15 V N 2.023 121.917 119.914 -0.034 0.000 2.346 15 V HA -0.097 4.023 4.120 -0.000 0.000 0.244 15 V C 2.233 178.286 176.094 -0.068 0.000 1.037 15 V CA 1.280 63.583 62.300 0.005 0.000 1.029 15 V CB -0.451 31.455 31.823 0.138 0.000 0.663 15 V HN 0.132 nan 8.190 nan 0.000 0.454 16 R N 0.673 121.006 120.500 -0.278 0.000 2.122 16 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 16 R C 0.430 176.700 176.300 -0.050 0.000 1.129 16 R CA 2.557 58.507 56.100 -0.251 0.000 0.925 16 R CB -2.209 27.900 30.300 -0.319 0.000 0.850 16 R HN 0.459 nan 8.270 nan 0.000 0.431 17 P HA -0.175 nan 4.420 nan 0.000 0.214 17 P C 1.139 178.462 177.300 0.039 0.000 1.163 17 P CA 1.394 64.498 63.100 0.007 0.000 0.883 17 P CB -0.099 31.596 31.700 -0.008 0.000 0.788 18 E N 0.422 120.642 120.200 0.034 0.000 2.108 18 E HA -0.197 4.153 4.350 -0.000 0.000 0.203 18 E C 2.166 178.821 176.600 0.091 0.000 1.022 18 E CA 1.528 57.956 56.400 0.045 0.000 0.823 18 E CB -1.296 28.433 29.700 0.049 0.000 0.744 18 E HN 0.213 nan 8.360 nan 0.000 0.456 19 L N -0.171 121.159 121.223 0.177 0.000 2.156 19 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 19 L C 2.440 179.526 176.870 0.359 0.000 1.095 19 L CA 0.641 55.701 54.840 0.368 0.000 0.770 19 L CB -0.293 42.024 42.059 0.430 0.000 0.914 19 L HN 0.203 nan 8.230 nan 0.000 0.439 20 I N -0.466 120.252 120.570 0.246 0.000 2.394 20 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 20 I C 2.792 178.947 176.117 0.063 0.000 1.136 20 I CA 1.126 62.551 61.300 0.209 0.000 1.425 20 I CB -0.293 37.790 38.000 0.138 0.000 1.079 20 I HN 0.285 nan 8.210 nan 0.000 0.425 21 R N 0.730 121.249 120.500 0.032 0.000 2.087 21 R HA -0.003 4.337 4.340 -0.000 0.000 0.216 21 R C 2.471 178.710 176.300 -0.101 0.000 1.114 21 R CA 0.306 56.387 56.100 -0.031 0.000 1.002 21 R CB -0.054 30.230 30.300 -0.026 0.000 0.903 21 R HN 0.086 nan 8.270 nan 0.000 0.445 22 R N -0.306 120.123 120.500 -0.119 0.000 2.139 22 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 22 R C 1.330 177.222 176.300 -0.680 0.000 1.145 22 R CA 1.676 57.559 56.100 -0.361 0.000 0.976 22 R CB -0.104 29.999 30.300 -0.329 0.000 0.866 22 R HN 0.278 nan 8.270 nan 0.000 0.449 23 F N -2.120 117.701 119.950 -0.214 0.000 2.699 23 F HA 0.293 4.820 4.527 -0.000 0.000 0.295 23 F C 0.870 176.394 175.800 -0.460 0.000 1.052 23 F CA 0.416 58.192 58.000 -0.374 0.000 1.239 23 F CB 0.441 39.088 39.000 -0.588 0.000 1.018 23 F HN 0.089 nan 8.300 nan 0.000 0.627 24 G N 1.262 109.891 108.800 -0.285 0.000 2.846 24 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 24 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 24 G C -0.939 173.811 174.900 -0.250 0.000 1.017 24 G CA -0.715 44.270 45.100 -0.192 0.000 1.188 24 G HN 0.109 nan 8.290 nan 0.000 0.518 25 Y N 0.119 120.471 120.300 0.086 0.000 2.719 25 Y HA 0.687 5.237 4.550 -0.000 0.000 0.335 25 Y C 1.599 177.529 175.900 0.050 0.000 1.198 25 Y CA -0.740 57.401 58.100 0.068 0.000 1.274 25 Y CB 0.695 39.191 38.460 0.059 0.000 1.500 25 Y HN 0.351 nan 8.280 nan 0.000 0.616 26 Q N 0.170 120.128 119.800 0.263 0.000 2.143 26 Q HA 0.230 4.570 4.340 -0.000 0.000 0.242 26 Q C -1.099 174.969 176.000 0.114 0.000 0.790 26 Q CA 0.115 56.008 55.803 0.150 0.000 0.954 26 Q CB 1.103 29.920 28.738 0.133 0.000 1.155 26 Q HN 0.816 nan 8.270 nan 0.000 0.474 27 N N -1.373 117.387 118.700 0.100 0.000 2.636 27 N HA 0.074 4.814 4.740 -0.000 0.000 0.261 27 N C 0.360 175.821 175.510 -0.082 0.000 1.195 27 N CA -0.323 52.755 53.050 0.046 0.000 0.902 27 N CB 1.474 40.049 38.487 0.147 0.000 1.627 27 N HN -0.286 nan 8.380 nan 0.000 0.491 28 V N 0.154 119.909 119.914 -0.264 0.000 3.061 28 V HA -0.181 3.939 4.120 -0.000 0.000 0.269 28 V C 0.732 176.406 176.094 -0.701 0.000 1.154 28 V CA 1.654 63.645 62.300 -0.515 0.000 1.168 28 V CB -1.023 30.385 31.823 -0.693 0.000 0.758 28 V HN 0.682 nan 8.190 nan 0.000 0.530 29 W N -1.236 120.067 121.300 0.004 0.000 3.220 29 W HA 0.228 4.888 4.660 -0.000 0.000 0.328 29 W C 2.031 178.516 176.519 -0.056 0.000 1.205 29 W CA -0.227 57.114 57.345 -0.007 0.000 1.773 29 W CB 0.476 29.942 29.460 0.009 0.000 1.086 29 W HN 0.155 nan 8.180 nan 0.000 0.622 30 E N -0.183 120.019 120.200 0.003 0.000 2.541 30 E HA 0.017 4.367 4.350 -0.000 0.000 0.219 30 E C 0.283 176.574 176.600 -0.515 0.000 0.922 30 E CA -0.041 56.269 56.400 -0.151 0.000 1.095 30 E CB 0.894 30.536 29.700 -0.098 0.000 1.112 30 E HN -0.155 nan 8.360 nan 0.000 0.516 31 V N 4.348 123.974 119.914 -0.479 0.000 2.415 31 V HA 0.154 4.274 4.120 -0.000 0.000 0.267 31 V C -2.397 173.571 176.094 -0.210 0.000 1.042 31 V CA -2.019 59.954 62.300 -0.544 0.000 1.000 31 V CB 0.650 32.323 31.823 -0.250 0.000 1.015 31 V HN 0.055 nan 8.190 nan 0.000 0.478 32 P HA -0.096 nan 4.420 nan 0.000 0.248 32 P C -0.658 176.721 177.300 0.131 0.000 1.127 32 P CA 0.629 63.720 63.100 -0.015 0.000 0.801 32 P CB 0.032 31.727 31.700 -0.009 0.000 0.732 33 R N 2.620 123.189 120.500 0.115 0.000 2.540 33 R HA 0.511 4.851 4.340 -0.000 0.000 0.287 33 R C 0.004 176.296 176.300 -0.013 0.000 0.980 33 R CA -1.202 54.971 56.100 0.123 0.000 0.966 33 R CB 0.451 30.854 30.300 0.171 0.000 1.106 33 R HN 0.329 nan 8.270 nan 0.000 0.480 34 L N 1.749 122.873 121.223 -0.165 0.000 2.410 34 L HA 0.098 4.438 4.340 -0.000 0.000 0.273 34 L C 1.064 177.829 176.870 -0.175 0.000 1.144 34 L CA 0.809 55.501 54.840 -0.247 0.000 0.863 34 L CB 0.775 42.487 42.059 -0.578 0.000 1.140 34 L HN 0.785 nan 8.230 nan 0.000 0.463 35 E N 3.875 124.007 120.200 -0.114 0.000 2.340 35 E HA 0.111 4.461 4.350 -0.000 0.000 0.198 35 E C -0.197 176.351 176.600 -0.086 0.000 0.961 35 E CA 0.076 56.437 56.400 -0.065 0.000 0.905 35 E CB 0.487 30.175 29.700 -0.019 0.000 0.884 35 E HN 0.521 nan 8.360 nan 0.000 0.491 36 K N -0.270 120.064 120.400 -0.111 0.000 2.688 36 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 36 K C -2.270 174.278 176.600 -0.086 0.000 1.013 36 K CA -0.506 55.722 56.287 -0.099 0.000 0.924 36 K CB 1.525 33.987 32.500 -0.064 0.000 1.378 36 K HN -0.067 nan 8.250 nan 0.000 0.402 37 V N 3.673 123.538 119.914 -0.082 0.000 2.482 37 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 37 V C -0.767 175.284 176.094 -0.071 0.000 1.026 37 V CA -0.757 61.520 62.300 -0.038 0.000 0.856 37 V CB 1.786 33.631 31.823 0.038 0.000 1.001 37 V HN 0.522 nan 8.190 nan 0.000 0.424 38 V N 6.554 126.429 119.914 -0.066 0.000 2.417 38 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 38 V C 0.114 176.152 176.094 -0.093 0.000 1.024 38 V CA -0.533 61.710 62.300 -0.096 0.000 0.861 38 V CB 1.611 33.389 31.823 -0.075 0.000 0.985 38 V HN 0.816 nan 8.190 nan 0.000 0.436 39 I N 1.897 122.378 120.570 -0.149 0.000 2.924 39 I HA 0.720 4.890 4.170 -0.000 0.000 0.316 39 I C -0.327 175.728 176.117 -0.102 0.000 1.014 39 I CA -0.383 60.843 61.300 -0.123 0.000 1.106 39 I CB 1.920 39.791 38.000 -0.215 0.000 1.311 39 I HN 0.719 nan 8.210 nan 0.000 0.502 40 N N 2.389 121.045 118.700 -0.072 0.000 2.647 40 N HA 0.154 4.894 4.740 -0.000 0.000 0.259 40 N C -0.998 174.484 175.510 -0.047 0.000 1.098 40 N CA -0.442 52.570 53.050 -0.063 0.000 0.984 40 N CB 2.153 40.607 38.487 -0.055 0.000 1.683 40 N HN 0.824 nan 8.380 nan 0.000 0.501 41 Q N 1.664 121.435 119.800 -0.049 0.000 2.349 41 Q HA 0.395 4.735 4.340 -0.000 0.000 0.455 41 Q C 0.910 176.887 176.000 -0.037 0.000 1.031 41 Q CA 1.110 56.890 55.803 -0.038 0.000 0.693 41 Q CB -0.060 28.654 28.738 -0.041 0.000 3.634 41 Q HN 0.905 nan 8.270 nan 0.000 0.358 42 G N -0.993 107.783 108.800 -0.040 0.000 3.033 42 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.196 42 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.196 42 G C 0.591 175.464 174.900 -0.045 0.000 1.078 42 G CA 0.162 45.237 45.100 -0.042 0.000 0.805 42 G HN 0.174 nan 8.290 nan 0.000 0.472 43 L N 0.194 121.391 121.223 -0.044 0.000 3.461 43 L HA -0.291 4.049 4.340 -0.000 0.000 0.054 43 L C 2.244 179.076 176.870 -0.063 0.000 4.408 43 L CA 3.601 58.413 54.840 -0.048 0.000 0.544 43 L CB -2.142 39.892 42.059 -0.042 0.000 3.531 43 L HN 2.516 nan 8.230 nan 0.000 0.724 44 G N 1.126 109.888 108.800 -0.064 0.000 2.248 44 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.263 44 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.263 44 G C -0.042 174.807 174.900 -0.085 0.000 1.082 44 G CA 0.556 45.607 45.100 -0.083 0.000 0.863 44 G HN 0.662 nan 8.290 nan 0.000 0.495 45 E N -0.960 119.205 120.200 -0.059 0.000 2.218 45 E HA 0.717 5.067 4.350 -0.000 0.000 0.263 45 E C 0.377 176.957 176.600 -0.034 0.000 0.879 45 E CA -0.358 56.013 56.400 -0.049 0.000 0.762 45 E CB 1.663 31.338 29.700 -0.043 0.000 1.166 45 E HN 1.053 nan 8.360 nan 0.000 0.415 46 A N 2.522 125.327 122.820 -0.026 0.000 2.584 46 A HA 0.110 4.430 4.320 -0.000 0.000 0.220 46 A C 0.529 178.110 177.584 -0.005 0.000 1.182 46 A CA -0.376 51.652 52.037 -0.015 0.000 1.043 46 A CB 0.132 19.124 19.000 -0.013 0.000 1.164 46 A HN 0.303 nan 8.150 nan 0.000 0.506 47 K N 1.680 122.077 120.400 -0.005 0.000 2.186 47 K HA 0.073 4.393 4.320 -0.000 0.000 0.250 47 K C 0.770 177.377 176.600 0.011 0.000 1.044 47 K CA 0.927 57.220 56.287 0.009 0.000 0.795 47 K CB 0.141 32.645 32.500 0.008 0.000 1.052 47 K HN 0.634 nan 8.250 nan 0.000 0.535 48 E N 0.052 120.262 120.200 0.018 0.000 3.196 48 E HA 0.034 4.384 4.350 -0.000 0.000 0.268 48 E C -0.128 176.477 176.600 0.008 0.000 1.430 48 E CA 0.118 56.526 56.400 0.014 0.000 1.176 48 E CB 0.129 29.840 29.700 0.018 0.000 1.228 48 E HN 0.604 nan 8.360 nan 0.000 0.730 49 D N -0.945 119.459 120.400 0.007 0.000 3.017 49 D HA -0.214 4.426 4.640 -0.000 0.000 0.220 49 D C -1.091 175.210 176.300 0.000 0.000 1.141 49 D CA 0.804 54.806 54.000 0.004 0.000 0.848 49 D CB -1.292 39.511 40.800 0.004 0.000 1.102 49 D HN 0.805 nan 8.370 nan 0.000 0.427 50 A N -0.308 122.513 122.820 0.000 0.000 1.597 50 A HA -0.174 4.146 4.320 -0.000 0.000 0.206 50 A C 0.306 177.888 177.584 -0.005 0.000 1.281 50 A CA 1.337 53.373 52.037 -0.002 0.000 0.662 50 A CB -0.231 18.768 19.000 -0.002 0.000 1.153 50 A HN 0.348 nan 8.150 nan 0.000 0.200 51 R N 1.608 122.105 120.500 -0.006 0.000 2.643 51 R HA 0.752 5.092 4.340 -0.000 0.000 0.272 51 R C 1.051 177.345 176.300 -0.011 0.000 0.995 51 R CA -0.635 55.459 56.100 -0.009 0.000 1.032 51 R CB 0.762 31.056 30.300 -0.010 0.000 1.126 51 R HN 0.662 nan 8.270 nan 0.000 0.505 52 I N 0.362 120.924 120.570 -0.013 0.000 4.021 52 I HA 0.036 4.206 4.170 -0.000 0.000 0.245 52 I C 0.983 177.090 176.117 -0.017 0.000 1.093 52 I CA -0.048 61.243 61.300 -0.014 0.000 1.702 52 I CB -0.608 37.383 38.000 -0.014 0.000 1.597 52 I HN 0.280 nan 8.210 nan 0.000 0.443 53 L N 1.832 123.044 121.223 -0.019 0.000 3.970 53 L HA -0.247 4.093 4.340 -0.000 0.000 0.425 53 L C 1.198 178.054 176.870 -0.023 0.000 1.162 53 L CA 0.928 55.755 54.840 -0.022 0.000 0.968 53 L CB -2.069 39.976 42.059 -0.024 0.000 1.896 53 L HN 0.549 nan 8.230 nan 0.000 1.006 54 E N -0.603 119.584 120.200 -0.022 0.000 2.415 54 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 54 E C 1.749 178.335 176.600 -0.024 0.000 1.007 54 E CA 0.285 56.671 56.400 -0.023 0.000 0.890 54 E CB 0.203 29.891 29.700 -0.020 0.000 0.891 54 E HN 0.409 nan 8.360 nan 0.000 0.496 55 K N 0.900 121.287 120.400 -0.022 0.000 2.555 55 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 55 K C 1.297 177.883 176.600 -0.023 0.000 1.032 55 K CA 0.547 56.821 56.287 -0.021 0.000 1.004 55 K CB 0.142 32.630 32.500 -0.019 0.000 0.804 55 K HN 0.073 nan 8.250 nan 0.000 0.496 56 A N -0.192 122.612 122.820 -0.026 0.000 2.197 56 A HA 0.266 4.585 4.320 -0.000 0.000 0.210 56 A C 1.927 179.489 177.584 -0.036 0.000 1.180 56 A CA 0.629 52.650 52.037 -0.028 0.000 0.846 56 A CB 0.075 19.058 19.000 -0.027 0.000 0.884 56 A HN 0.337 nan 8.150 nan 0.000 0.487 57 A N 0.603 123.401 122.820 -0.038 0.000 1.878 57 A HA -0.009 4.311 4.320 -0.000 0.000 0.213 57 A C 2.078 179.633 177.584 -0.049 0.000 1.192 57 A CA 1.460 53.468 52.037 -0.047 0.000 0.619 57 A CB -0.516 18.458 19.000 -0.043 0.000 0.837 57 A HN 0.539 nan 8.150 nan 0.000 0.446 58 Q N 0.051 119.828 119.800 -0.039 0.000 2.297 58 Q HA -0.025 4.314 4.340 -0.000 0.000 0.204 58 Q C 1.528 177.506 176.000 -0.035 0.000 0.962 58 Q CA 1.572 57.354 55.803 -0.036 0.000 0.879 58 Q CB -0.409 28.314 28.738 -0.026 0.000 0.947 58 Q HN 0.754 nan 8.270 nan 0.000 0.462 59 E N -0.038 120.143 120.200 -0.033 0.000 2.427 59 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 59 E C 1.270 177.845 176.600 -0.042 0.000 1.028 59 E CA 0.199 56.583 56.400 -0.026 0.000 0.864 59 E CB 0.168 29.858 29.700 -0.017 0.000 0.813 59 E HN 0.397 nan 8.360 nan 0.000 0.514 60 L N -0.252 120.933 121.223 -0.064 0.000 2.463 60 L HA 0.220 4.560 4.340 -0.000 0.000 0.219 60 L C 1.933 178.727 176.870 -0.126 0.000 1.088 60 L CA 1.191 55.969 54.840 -0.103 0.000 0.849 60 L CB -0.477 41.521 42.059 -0.102 0.000 1.012 60 L HN 0.083 nan 8.230 nan 0.000 0.468 61 A N -0.167 122.598 122.820 -0.091 0.000 1.930 61 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 61 A C 1.900 179.443 177.584 -0.068 0.000 1.176 61 A CA 0.701 52.686 52.037 -0.086 0.000 0.632 61 A CB -0.429 18.534 19.000 -0.062 0.000 0.819 61 A HN 0.370 nan 8.150 nan 0.000 0.445 62 L N -0.190 121.004 121.223 -0.048 0.000 2.450 62 L HA -0.065 4.275 4.340 -0.000 0.000 0.224 62 L C 2.004 178.861 176.870 -0.021 0.000 1.149 62 L CA 1.419 56.245 54.840 -0.023 0.000 0.816 62 L CB -0.489 41.566 42.059 -0.007 0.000 0.932 62 L HN 0.697 nan 8.230 nan 0.000 0.449 63 I N -4.827 115.704 120.570 -0.066 0.000 4.070 63 I HA 0.056 4.226 4.170 -0.000 0.000 0.328 63 I C 1.668 177.738 176.117 -0.078 0.000 1.298 63 I CA 0.728 61.979 61.300 -0.082 0.000 1.173 63 I CB 0.322 38.184 38.000 -0.231 0.000 1.051 63 I HN 0.089 nan 8.210 nan 0.000 0.409 64 T N -1.328 113.148 114.554 -0.129 0.000 3.028 64 T HA 0.438 4.788 4.350 -0.000 0.000 0.250 64 T C 1.396 176.045 174.700 -0.086 0.000 0.979 64 T CA 1.054 63.050 62.100 -0.174 0.000 1.004 64 T CB 0.301 68.949 68.868 -0.365 0.000 1.120 64 T HN 0.568 nan 8.240 nan 0.000 0.482 65 G N 0.806 109.562 108.800 -0.073 0.000 2.436 65 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.204 65 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.204 65 G C -0.010 174.858 174.900 -0.053 0.000 1.026 65 G CA -0.015 45.061 45.100 -0.041 0.000 0.658 65 G HN 0.640 nan 8.290 nan 0.000 0.499 66 Q N 0.400 120.151 119.800 -0.082 0.000 2.204 66 Q HA 0.647 4.987 4.340 -0.000 0.000 0.254 66 Q C -0.835 175.114 176.000 -0.084 0.000 0.981 66 Q CA -0.689 55.067 55.803 -0.077 0.000 0.897 66 Q CB 1.013 29.698 28.738 -0.088 0.000 1.273 66 Q HN 0.255 nan 8.270 nan 0.000 0.464 67 K N 1.951 122.310 120.400 -0.068 0.000 2.234 67 K HA 0.325 4.645 4.320 -0.000 0.000 0.277 67 K C -2.400 174.158 176.600 -0.070 0.000 1.038 67 K CA -1.630 54.618 56.287 -0.065 0.000 0.888 67 K CB 0.228 32.699 32.500 -0.048 0.000 1.091 67 K HN 0.309 nan 8.250 nan 0.000 0.467 68 P HA -0.039 nan 4.420 nan 0.000 0.270 68 P C -0.835 176.429 177.300 -0.061 0.000 1.227 68 P CA -0.440 62.612 63.100 -0.080 0.000 0.788 68 P CB 0.603 32.252 31.700 -0.085 0.000 0.926 69 A N 2.380 125.166 122.820 -0.058 0.000 2.316 69 A HA 0.304 4.624 4.320 -0.000 0.000 0.311 69 A C 0.318 177.877 177.584 -0.042 0.000 1.339 69 A CA -0.658 51.351 52.037 -0.046 0.000 0.960 69 A CB -0.550 18.423 19.000 -0.044 0.000 1.152 69 A HN 0.362 nan 8.150 nan 0.000 0.547 70 V N 3.206 123.097 119.914 -0.038 0.000 2.644 70 V HA -0.037 4.083 4.120 -0.000 0.000 0.303 70 V C 1.183 177.257 176.094 -0.032 0.000 1.058 70 V CA 0.932 63.212 62.300 -0.034 0.000 1.228 70 V CB 0.090 31.895 31.823 -0.029 0.000 0.861 70 V HN 0.866 nan 8.190 nan 0.000 0.484 71 T N 6.778 121.312 114.554 -0.033 0.000 2.867 71 T HA 0.488 4.837 4.350 -0.000 0.000 0.282 71 T C 0.111 174.795 174.700 -0.027 0.000 1.000 71 T CA -0.758 61.323 62.100 -0.031 0.000 1.042 71 T CB 0.553 69.400 68.868 -0.034 0.000 0.973 71 T HN 0.643 nan 8.240 nan 0.000 0.465 72 R N 1.399 121.885 120.500 -0.023 0.000 2.797 72 R HA 0.825 5.165 4.340 -0.000 0.000 0.251 72 R C -0.245 176.044 176.300 -0.019 0.000 1.107 72 R CA -0.785 55.303 56.100 -0.020 0.000 1.084 72 R CB 1.047 31.337 30.300 -0.017 0.000 1.205 72 R HN 0.670 nan 8.270 nan 0.000 0.515 73 A N 0.547 123.358 122.820 -0.015 0.000 2.288 73 A HA 0.507 4.827 4.320 -0.000 0.000 0.328 73 A C 0.264 177.842 177.584 -0.011 0.000 1.123 73 A CA -0.416 51.613 52.037 -0.014 0.000 0.861 73 A CB 1.213 20.206 19.000 -0.011 0.000 1.272 73 A HN 0.651 nan 8.150 nan 0.000 0.490 74 K N -0.002 120.392 120.400 -0.009 0.000 2.344 74 K HA 0.163 4.483 4.320 -0.000 0.000 0.229 74 K C 0.847 177.445 176.600 -0.004 0.000 1.112 74 K CA -0.235 56.048 56.287 -0.007 0.000 0.850 74 K CB -0.267 32.228 32.500 -0.008 0.000 1.311 74 K HN 0.483 nan 8.250 nan 0.000 0.448 75 K N 1.454 121.852 120.400 -0.003 0.000 2.764 75 K HA 0.121 4.441 4.320 -0.000 0.000 0.324 75 K C 0.163 176.765 176.600 0.003 0.000 1.041 75 K CA 0.593 56.880 56.287 0.000 0.000 1.188 75 K CB -0.138 32.363 32.500 0.002 0.000 1.312 75 K HN 0.039 nan 8.250 nan 0.000 0.525 76 S N -0.091 115.614 115.700 0.008 0.000 2.584 76 S HA 0.279 4.749 4.470 -0.000 0.000 0.282 76 S C -0.526 174.087 174.600 0.022 0.000 1.138 76 S CA -0.635 57.572 58.200 0.013 0.000 0.987 76 S CB 0.838 64.045 63.200 0.012 0.000 1.137 76 S HN 0.335 nan 8.310 nan 0.000 0.457 77 I N 3.896 124.485 120.570 0.031 0.000 2.243 77 I HA 0.072 4.242 4.170 -0.000 0.000 0.297 77 I C 1.446 177.601 176.117 0.064 0.000 1.161 77 I CA -0.066 61.265 61.300 0.052 0.000 1.298 77 I CB 0.615 38.654 38.000 0.065 0.000 1.475 77 I HN 0.835 nan 8.210 nan 0.000 0.561 78 S N 2.995 118.722 115.700 0.045 0.000 2.527 78 S HA -0.059 4.411 4.470 -0.000 0.000 0.222 78 S C 1.363 175.984 174.600 0.035 0.000 0.985 78 S CA 0.348 58.569 58.200 0.036 0.000 0.921 78 S CB -0.097 63.114 63.200 0.018 0.000 0.772 78 S HN 0.608 nan 8.310 nan 0.000 0.529 79 N N 0.701 119.430 118.700 0.047 0.000 2.216 79 N HA 0.162 4.902 4.740 -0.000 0.000 0.183 79 N C -0.445 175.085 175.510 0.032 0.000 1.017 79 N CA 0.866 53.932 53.050 0.027 0.000 0.861 79 N CB -0.136 38.378 38.487 0.046 0.000 0.986 79 N HN 0.453 nan 8.380 nan 0.000 0.428 80 F N 1.717 121.664 119.950 -0.004 0.000 2.660 80 F HA 0.338 4.865 4.527 -0.000 0.000 0.352 80 F C -0.167 175.630 175.800 -0.005 0.000 1.257 80 F CA -0.958 57.039 58.000 -0.004 0.000 1.200 80 F CB -0.168 38.829 39.000 -0.004 0.000 1.473 80 F HN -0.197 nan 8.300 nan 0.000 0.561 81 K N 1.839 122.382 120.400 0.239 0.000 2.517 81 K HA -0.234 4.086 4.320 -0.000 0.000 0.278 81 K C -0.279 176.382 176.600 0.102 0.000 1.467 81 K CA 1.082 57.457 56.287 0.148 0.000 0.900 81 K CB -0.348 32.250 32.500 0.163 0.000 0.907 81 K HN 0.602 nan 8.250 nan 0.000 0.949 82 L N -0.440 120.820 121.223 0.062 0.000 2.827 82 L HA -0.327 4.013 4.340 -0.000 0.000 0.474 82 L C 0.042 176.929 176.870 0.028 0.000 1.003 82 L CA 0.813 55.673 54.840 0.033 0.000 1.187 82 L CB -0.633 41.437 42.059 0.019 0.000 0.837 82 L HN 0.770 nan 8.230 nan 0.000 0.580 83 R N 2.041 122.552 120.500 0.018 0.000 2.810 83 R HA 0.753 5.093 4.340 -0.000 0.000 0.266 83 R C 0.273 176.577 176.300 0.007 0.000 1.061 83 R CA -0.647 55.462 56.100 0.014 0.000 0.943 83 R CB 0.673 30.983 30.300 0.017 0.000 1.237 83 R HN 0.337 nan 8.270 nan 0.000 0.459 84 K N -1.027 119.376 120.400 0.005 0.000 7.118 84 K HA -0.296 4.024 4.320 -0.000 0.000 0.461 84 K C 0.683 177.282 176.600 -0.002 0.000 0.407 84 K CA 1.948 58.236 56.287 0.001 0.000 1.885 84 K CB -1.299 31.202 32.500 0.001 0.000 0.873 84 K HN 0.969 nan 8.250 nan 0.000 0.809 85 G N -1.176 107.622 108.800 -0.002 0.000 2.392 85 G HA2 0.329 4.289 3.960 -0.000 0.000 0.260 85 G HA3 0.329 4.289 3.960 -0.000 0.000 0.260 85 G C -0.776 174.120 174.900 -0.006 0.000 1.226 85 G CA -0.237 44.860 45.100 -0.006 0.000 0.913 85 G HN 0.465 nan 8.290 nan 0.000 0.483 86 M N 1.109 120.704 119.600 -0.008 0.000 2.405 86 M HA -0.135 4.345 4.480 -0.000 0.000 0.181 86 M C -2.092 174.202 176.300 -0.010 0.000 0.878 86 M CA 1.274 56.569 55.300 -0.009 0.000 0.537 86 M CB -1.064 31.532 32.600 -0.007 0.000 1.090 86 M HN 0.512 nan 8.290 nan 0.000 0.874 87 P HA 0.641 nan 4.420 nan 0.000 0.300 87 P C -0.811 176.478 177.300 -0.020 0.000 1.234 87 P CA -0.225 62.867 63.100 -0.015 0.000 0.763 87 P CB 1.339 33.030 31.700 -0.015 0.000 1.921 88 I N -1.586 118.970 120.570 -0.024 0.000 2.828 88 I HA 0.703 4.873 4.170 -0.000 0.000 0.302 88 I C 0.060 176.158 176.117 -0.033 0.000 1.101 88 I CA -0.625 60.657 61.300 -0.029 0.000 1.031 88 I CB 0.896 38.876 38.000 -0.033 0.000 1.231 88 I HN 0.719 nan 8.210 nan 0.000 0.427 89 G N 3.752 112.531 108.800 -0.035 0.000 2.249 89 G HA2 0.374 4.334 3.960 -0.000 0.000 0.252 89 G HA3 0.374 4.334 3.960 -0.000 0.000 0.252 89 G C -2.392 172.484 174.900 -0.040 0.000 1.697 89 G CA -0.711 44.367 45.100 -0.038 0.000 0.916 89 G HN 0.356 nan 8.290 nan 0.000 0.725 90 L N 1.750 122.947 121.223 -0.044 0.000 2.354 90 L HA 1.020 5.359 4.340 -0.000 0.000 0.269 90 L C -0.002 176.833 176.870 -0.058 0.000 1.005 90 L CA -1.024 53.786 54.840 -0.050 0.000 0.819 90 L CB 1.965 43.993 42.059 -0.053 0.000 1.311 90 L HN 0.836 nan 8.230 nan 0.000 0.423 91 R N 2.257 122.718 120.500 -0.065 0.000 2.644 91 R HA 0.684 5.024 4.340 -0.000 0.000 0.257 91 R C -2.429 173.819 176.300 -0.086 0.000 1.082 91 R CA -0.457 55.598 56.100 -0.076 0.000 0.927 91 R CB 1.566 31.828 30.300 -0.063 0.000 1.258 91 R HN 0.460 nan 8.270 nan 0.000 0.459 92 V N 2.737 122.585 119.914 -0.111 0.000 2.888 92 V HA 0.695 4.815 4.120 -0.000 0.000 0.309 92 V C -1.048 174.964 176.094 -0.136 0.000 1.114 92 V CA -0.235 61.991 62.300 -0.123 0.000 0.940 92 V CB 2.587 34.319 31.823 -0.151 0.000 1.021 92 V HN 0.857 nan 8.190 nan 0.000 0.426 93 T N 7.554 122.039 114.554 -0.114 0.000 2.867 93 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 93 T C -0.550 174.079 174.700 -0.120 0.000 1.000 93 T CA -0.360 61.676 62.100 -0.107 0.000 1.042 93 T CB 1.163 69.986 68.868 -0.075 0.000 0.973 93 T HN 0.599 nan 8.240 nan 0.000 0.465 94 L N 2.929 124.076 121.223 -0.126 0.000 2.406 94 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 94 L C 0.264 177.077 176.870 -0.096 0.000 0.980 94 L CA -0.849 53.919 54.840 -0.120 0.000 0.831 94 L CB 1.882 43.838 42.059 -0.171 0.000 1.253 94 L HN 0.478 nan 8.230 nan 0.000 0.406 95 R N 1.083 121.542 120.500 -0.068 0.000 3.084 95 R HA 0.587 4.927 4.340 -0.000 0.000 0.234 95 R C -0.648 175.630 176.300 -0.036 0.000 1.433 95 R CA -1.312 54.751 56.100 -0.062 0.000 1.053 95 R CB 0.966 31.250 30.300 -0.026 0.000 1.449 95 R HN 0.590 nan 8.270 nan 0.000 0.505 96 R N 1.517 122.025 120.500 0.014 0.000 2.448 96 R HA -0.285 4.055 4.340 -0.000 0.000 0.272 96 R C -0.635 175.796 176.300 0.218 0.000 0.935 96 R CA 0.726 56.920 56.100 0.157 0.000 1.084 96 R CB -0.409 30.015 30.300 0.206 0.000 0.840 96 R HN 0.714 nan 8.270 nan 0.000 0.432 97 D N 0.982 121.668 120.400 0.477 0.000 4.428 97 D HA -0.263 4.377 4.640 -0.000 0.000 0.207 97 D C 1.485 177.955 176.300 0.283 0.000 0.964 97 D CA 2.319 56.553 54.000 0.391 0.000 2.109 97 D CB -0.893 40.031 40.800 0.206 0.000 1.140 97 D HN 0.754 nan 8.370 nan 0.000 0.408 98 R N 0.955 121.548 120.500 0.155 0.000 2.170 98 R HA -0.082 4.258 4.340 -0.000 0.000 0.242 98 R C 2.367 178.732 176.300 0.108 0.000 1.145 98 R CA 1.605 57.769 56.100 0.107 0.000 0.984 98 R CB -0.774 29.552 30.300 0.043 0.000 0.869 98 R HN 0.610 nan 8.270 nan 0.000 0.455 99 M N -0.348 119.276 119.600 0.040 0.000 2.066 99 M HA -0.179 4.301 4.480 -0.000 0.000 0.259 99 M C 1.717 178.014 176.300 -0.004 0.000 1.074 99 M CA 1.911 57.170 55.300 -0.068 0.000 1.114 99 M CB -0.337 32.066 32.600 -0.329 0.000 1.306 99 M HN 0.053 nan 8.290 nan 0.000 0.411 100 W N 0.890 122.231 121.300 0.068 0.000 2.318 100 W HA -0.170 4.490 4.660 -0.000 0.000 0.313 100 W C 2.125 178.675 176.519 0.051 0.000 1.221 100 W CA 1.236 58.603 57.345 0.037 0.000 1.266 100 W CB -0.776 28.693 29.460 0.015 0.000 1.150 100 W HN 0.241 nan 8.180 nan 0.000 0.496 101 I N -0.835 119.922 120.570 0.312 0.000 2.236 101 I HA -0.363 3.807 4.170 -0.000 0.000 0.249 101 I C 2.313 178.550 176.117 0.199 0.000 1.102 101 I CA 1.714 63.139 61.300 0.209 0.000 1.365 101 I CB -0.707 37.397 38.000 0.175 0.000 1.051 101 I HN 0.011 nan 8.210 nan 0.000 0.420 102 F N 1.146 121.128 119.950 0.053 0.000 2.074 102 F HA -0.154 4.373 4.527 -0.000 0.000 0.293 102 F C 2.324 178.156 175.800 0.053 0.000 1.116 102 F CA 1.417 59.434 58.000 0.029 0.000 1.212 102 F CB -0.135 38.855 39.000 -0.016 0.000 0.998 102 F HN -0.189 nan 8.300 nan 0.000 0.471 103 L N 0.451 121.600 121.223 -0.124 0.000 2.189 103 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 103 L C 2.256 179.007 176.870 -0.199 0.000 1.097 103 L CA 1.533 56.237 54.840 -0.227 0.000 0.764 103 L CB -0.608 41.419 42.059 -0.052 0.000 0.900 103 L HN 0.308 nan 8.230 nan 0.000 0.436 104 E N 0.905 121.065 120.200 -0.067 0.000 1.998 104 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 104 E C 1.924 178.469 176.600 -0.093 0.000 1.003 104 E CA 1.577 57.952 56.400 -0.041 0.000 0.829 104 E CB -0.057 29.666 29.700 0.038 0.000 0.777 104 E HN 0.185 nan 8.360 nan 0.000 0.460 105 K N -0.256 120.107 120.400 -0.062 0.000 2.589 105 K HA -0.153 4.167 4.320 -0.000 0.000 0.195 105 K C 1.727 178.267 176.600 -0.099 0.000 1.042 105 K CA 0.605 56.869 56.287 -0.039 0.000 0.940 105 K CB -0.117 32.414 32.500 0.051 0.000 0.776 105 K HN 0.162 nan 8.250 nan 0.000 0.487 106 L N -0.090 120.994 121.223 -0.231 0.000 2.187 106 L HA 0.019 4.359 4.340 -0.000 0.000 0.197 106 L C 1.459 178.193 176.870 -0.228 0.000 1.090 106 L CA 1.292 55.970 54.840 -0.269 0.000 0.781 106 L CB -0.058 41.746 42.059 -0.427 0.000 0.956 106 L HN 0.028 nan 8.230 nan 0.000 0.463 107 L N -0.004 121.067 121.223 -0.254 0.000 2.610 107 L HA 0.040 4.380 4.340 -0.000 0.000 0.232 107 L C 1.264 178.043 176.870 -0.152 0.000 1.149 107 L CA 0.377 55.073 54.840 -0.240 0.000 0.872 107 L CB -0.599 41.222 42.059 -0.397 0.000 0.992 107 L HN 0.359 nan 8.230 nan 0.000 0.447 108 N N -1.754 116.870 118.700 -0.127 0.000 2.407 108 N HA 0.028 4.768 4.740 -0.000 0.000 0.182 108 N C 1.176 176.645 175.510 -0.068 0.000 1.079 108 N CA 0.406 53.407 53.050 -0.081 0.000 0.882 108 N CB 0.931 39.381 38.487 -0.062 0.000 1.106 108 N HN -0.005 nan 8.380 nan 0.000 0.461 109 V N -1.182 118.677 119.914 -0.092 0.000 3.415 109 V HA 0.378 4.498 4.120 -0.000 0.000 0.204 109 V C 1.711 177.702 176.094 -0.171 0.000 1.365 109 V CA 0.492 62.736 62.300 -0.094 0.000 1.310 109 V CB -0.924 30.864 31.823 -0.058 0.000 1.231 109 V HN 0.114 nan 8.190 nan 0.000 0.538 110 A N 1.363 124.036 122.820 -0.246 0.000 2.573 110 A HA -0.292 4.028 4.320 -0.000 0.000 0.211 110 A C 2.063 179.399 177.584 -0.414 0.000 1.231 110 A CA 2.852 54.600 52.037 -0.481 0.000 0.977 110 A CB -1.240 17.433 19.000 -0.546 0.000 0.761 110 A HN 0.442 nan 8.150 nan 0.000 0.549 111 L N 0.126 121.109 121.223 -0.399 0.000 2.011 111 L HA -0.244 4.096 4.340 -0.000 0.000 0.225 111 L C -0.292 176.347 176.870 -0.385 0.000 1.084 111 L CA 2.348 56.871 54.840 -0.529 0.000 0.791 111 L CB -2.095 39.663 42.059 -0.502 0.000 0.898 111 L HN 0.334 nan 8.230 nan 0.000 0.440 112 P HA -0.256 nan 4.420 nan 0.000 0.229 112 P C 0.219 177.522 177.300 0.005 0.000 0.791 112 P CA 1.484 64.587 63.100 0.004 0.000 1.091 112 P CB -0.091 31.585 31.700 -0.040 0.000 0.715 113 R N 0.663 121.130 120.500 -0.054 0.000 2.309 113 R HA 0.292 4.632 4.340 -0.000 0.000 0.331 113 R C -0.121 176.129 176.300 -0.083 0.000 1.116 113 R CA 0.318 56.393 56.100 -0.042 0.000 0.970 113 R CB -1.456 28.815 30.300 -0.049 0.000 1.024 113 R HN 0.378 nan 8.270 nan 0.000 0.472 114 I N 3.716 124.263 120.570 -0.039 0.000 2.534 114 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 114 I C 1.299 177.426 176.117 0.015 0.000 1.094 114 I CA -0.664 60.598 61.300 -0.063 0.000 1.055 114 I CB 1.808 39.703 38.000 -0.175 0.000 1.225 114 I HN 0.479 nan 8.210 nan 0.000 0.435 115 R N 2.674 123.176 120.500 0.003 0.000 2.635 115 R HA -0.306 4.034 4.340 -0.000 0.000 0.186 115 R C 0.183 176.512 176.300 0.048 0.000 0.733 115 R CA 2.662 58.776 56.100 0.023 0.000 0.667 115 R CB -0.407 29.907 30.300 0.023 0.000 0.758 115 R HN 0.726 nan 8.270 nan 0.000 0.395 116 D N -3.523 116.928 120.400 0.086 0.000 2.662 116 D HA 0.122 4.762 4.640 -0.000 0.000 0.132 116 D C -0.126 176.311 176.300 0.228 0.000 1.465 116 D CA 0.099 54.168 54.000 0.114 0.000 1.524 116 D CB 0.135 40.987 40.800 0.087 0.000 1.871 116 D HN -0.008 nan 8.370 nan 0.000 0.213 117 F N 1.138 121.095 119.950 0.012 0.000 2.173 117 F HA -0.228 4.299 4.527 -0.000 0.000 0.366 117 F C 0.496 176.312 175.800 0.026 0.000 1.274 117 F CA 0.811 58.823 58.000 0.021 0.000 1.100 117 F CB 0.060 39.067 39.000 0.011 0.000 3.867 117 F HN 0.268 nan 8.300 nan 0.000 0.352 118 R N 1.685 121.936 120.500 -0.415 0.000 2.495 118 R HA 0.506 4.846 4.340 -0.000 0.000 0.299 118 R C 0.272 176.230 176.300 -0.570 0.000 0.902 118 R CA 0.460 56.313 56.100 -0.411 0.000 1.103 118 R CB 0.693 30.913 30.300 -0.134 0.000 1.750 118 R HN 1.805 nan 8.270 nan 0.000 0.480 119 G N 0.667 108.957 108.800 -0.849 0.000 2.350 119 G HA2 0.148 4.108 3.960 -0.000 0.000 0.304 119 G HA3 0.148 4.108 3.960 -0.000 0.000 0.304 119 G C -1.921 173.164 174.900 0.308 0.000 1.421 119 G CA -0.934 43.959 45.100 -0.346 0.000 0.934 119 G HN -0.012 nan 8.290 nan 0.000 0.632 120 L N 2.029 123.561 121.223 0.515 0.000 2.272 120 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 120 L C 0.946 178.049 176.870 0.388 0.000 1.032 120 L CA -1.040 54.133 54.840 0.554 0.000 0.810 120 L CB 1.427 43.885 42.059 0.666 0.000 1.205 120 L HN 0.738 nan 8.230 nan 0.000 0.422 121 N N 5.917 124.775 118.700 0.263 0.000 1.903 121 N HA -0.123 4.617 4.740 -0.000 0.000 0.309 121 N C -1.765 173.791 175.510 0.077 0.000 1.241 121 N CA -0.325 52.814 53.050 0.148 0.000 0.802 121 N CB 1.011 39.558 38.487 0.101 0.000 1.026 121 N HN 0.429 nan 8.380 nan 0.000 0.492 122 P HA -0.109 nan 4.420 nan 0.000 0.211 122 P C -0.099 177.201 177.300 -0.000 0.000 1.191 122 P CA 1.327 64.348 63.100 -0.133 0.000 0.909 122 P CB -0.263 31.396 31.700 -0.069 0.000 0.770 123 N N -0.029 118.697 118.700 0.043 0.000 3.210 123 N HA 0.093 4.833 4.740 -0.000 0.000 0.314 123 N C 0.543 176.130 175.510 0.129 0.000 1.291 123 N CA 0.031 53.137 53.050 0.093 0.000 1.202 123 N CB -0.563 37.946 38.487 0.037 0.000 1.475 123 N HN -0.003 nan 8.380 nan 0.000 0.554 124 S N -0.779 115.053 115.700 0.219 0.000 2.512 124 S HA 0.222 4.692 4.470 -0.000 0.000 0.216 124 S C 0.582 175.206 174.600 0.041 0.000 1.006 124 S CA -0.365 57.837 58.200 0.004 0.000 0.915 124 S CB -0.104 62.909 63.200 -0.313 0.000 0.824 124 S HN 0.331 nan 8.310 nan 0.000 0.497 125 F N 1.946 121.963 119.950 0.111 0.000 2.149 125 F HA 0.162 4.689 4.527 -0.000 0.000 0.294 125 F C 0.933 176.748 175.800 0.025 0.000 1.095 125 F CA -0.201 57.865 58.000 0.110 0.000 1.276 125 F CB -0.906 38.151 39.000 0.094 0.000 1.023 125 F HN 0.006 nan 8.300 nan 0.000 0.480 126 D N 0.573 121.147 120.400 0.289 0.000 4.554 126 D HA -0.001 4.639 4.640 -0.000 0.000 0.185 126 D C 0.912 177.265 176.300 0.088 0.000 1.202 126 D CA 1.272 55.348 54.000 0.127 0.000 0.870 126 D CB -0.678 40.170 40.800 0.080 0.000 1.028 126 D HN 0.623 nan 8.370 nan 0.000 0.550 127 G N 3.124 111.971 108.800 0.078 0.000 4.886 127 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.305 127 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.305 127 G C 0.075 175.015 174.900 0.066 0.000 1.483 127 G CA 0.031 45.163 45.100 0.055 0.000 1.029 127 G HN 0.560 nan 8.290 nan 0.000 0.746 128 R N 3.309 123.843 120.500 0.057 0.000 2.507 128 R HA 0.331 4.671 4.340 -0.000 0.000 0.341 128 R C 1.358 177.706 176.300 0.080 0.000 0.960 128 R CA 0.512 56.641 56.100 0.050 0.000 1.032 128 R CB -0.737 29.578 30.300 0.025 0.000 0.933 128 R HN 1.033 nan 8.270 nan 0.000 0.418 129 G N 3.470 112.318 108.800 0.081 0.000 2.765 129 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.230 129 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.230 129 G C -0.044 174.919 174.900 0.105 0.000 1.238 129 G CA -0.120 45.046 45.100 0.111 0.000 0.854 129 G HN 0.820 nan 8.290 nan 0.000 0.579 130 N N -1.855 116.932 118.700 0.145 0.000 6.421 130 N HA -0.187 4.553 4.740 -0.000 0.000 0.407 130 N C -1.236 174.269 175.510 -0.008 0.000 1.062 130 N CA 0.520 53.609 53.050 0.065 0.000 1.900 130 N CB -0.550 37.945 38.487 0.014 0.000 0.733 130 N HN 0.833 nan 8.380 nan 0.000 0.487 131 Y N 0.585 120.695 120.300 -0.317 0.000 2.477 131 Y HA 0.525 5.075 4.550 -0.000 0.000 0.347 131 Y C -0.921 174.805 175.900 -0.290 0.000 0.981 131 Y CA -0.641 57.149 58.100 -0.516 0.000 1.033 131 Y CB 1.351 39.251 38.460 -0.932 0.000 1.245 131 Y HN 0.485 nan 8.280 nan 0.000 0.455 132 N N 5.280 123.486 118.700 -0.823 0.000 2.240 132 N HA 0.685 5.425 4.740 -0.000 0.000 0.302 132 N C -1.989 173.105 175.510 -0.694 0.000 1.106 132 N CA -0.578 52.147 53.050 -0.541 0.000 0.778 132 N CB 2.735 41.030 38.487 -0.320 0.000 1.431 132 N HN 0.617 nan 8.380 nan 0.000 0.479 133 L N -2.305 118.730 121.223 -0.314 0.000 2.505 133 L HA 0.808 5.148 4.340 -0.000 0.000 0.259 133 L C -0.071 176.772 176.870 -0.045 0.000 0.952 133 L CA -0.838 53.898 54.840 -0.173 0.000 0.840 133 L CB 1.499 43.549 42.059 -0.014 0.000 1.358 133 L HN 0.491 nan 8.230 nan 0.000 0.409 134 G N 1.653 110.438 108.800 -0.026 0.000 2.488 134 G HA2 0.768 4.728 3.960 -0.000 0.000 0.318 134 G HA3 0.768 4.728 3.960 -0.000 0.000 0.318 134 G C -1.346 173.569 174.900 0.025 0.000 1.188 134 G CA -0.748 44.353 45.100 0.001 0.000 0.944 134 G HN 0.572 nan 8.290 nan 0.000 0.495 135 L N 0.159 121.402 121.223 0.033 0.000 2.611 135 L HA 0.410 4.750 4.340 -0.000 0.000 0.263 135 L C 1.203 178.093 176.870 0.033 0.000 0.969 135 L CA -0.438 54.422 54.840 0.033 0.000 0.894 135 L CB 1.776 43.885 42.059 0.083 0.000 1.229 135 L HN 0.631 nan 8.230 nan 0.000 0.416 136 R N 0.223 120.732 120.500 0.015 0.000 2.070 136 R HA 0.018 4.358 4.340 -0.000 0.000 0.233 136 R C 0.412 176.727 176.300 0.026 0.000 1.137 136 R CA 0.944 57.054 56.100 0.017 0.000 0.945 136 R CB 0.240 30.547 30.300 0.013 0.000 0.845 136 R HN 0.550 nan 8.270 nan 0.000 0.430 137 E N 0.195 120.405 120.200 0.016 0.000 2.397 137 E HA -0.064 4.286 4.350 -0.000 0.000 0.254 137 E C 0.912 177.553 176.600 0.068 0.000 1.231 137 E CA 0.264 56.679 56.400 0.025 0.000 0.954 137 E CB 0.867 30.561 29.700 -0.009 0.000 1.024 137 E HN 0.344 nan 8.360 nan 0.000 0.481 138 Q N -0.580 119.278 119.800 0.097 0.000 2.506 138 Q HA -0.033 4.306 4.340 -0.000 0.000 0.239 138 Q C 1.418 177.558 176.000 0.234 0.000 0.782 138 Q CA 0.084 56.013 55.803 0.209 0.000 0.972 138 Q CB -0.495 28.333 28.738 0.151 0.000 1.304 138 Q HN 0.291 nan 8.270 nan 0.000 0.534 139 L N 1.254 122.555 121.223 0.130 0.000 2.786 139 L HA 0.240 4.580 4.340 -0.000 0.000 0.250 139 L C 1.242 178.144 176.870 0.054 0.000 1.151 139 L CA 0.500 55.413 54.840 0.121 0.000 0.910 139 L CB -0.917 41.215 42.059 0.122 0.000 1.082 139 L HN 0.412 nan 8.230 nan 0.000 0.433 140 I N -4.744 115.797 120.570 -0.048 0.000 3.806 140 I HA 0.395 4.565 4.170 -0.000 0.000 0.321 140 I C -0.188 175.685 176.117 -0.407 0.000 1.315 140 I CA 0.088 61.248 61.300 -0.234 0.000 1.148 140 I CB -0.720 37.076 38.000 -0.340 0.000 1.028 140 I HN -0.076 nan 8.210 nan 0.000 0.415 141 F N 3.170 123.128 119.950 0.013 0.000 2.427 141 F HA 0.517 5.044 4.527 -0.000 0.000 0.348 141 F C -1.206 174.608 175.800 0.024 0.000 1.125 141 F CA -2.396 55.616 58.000 0.021 0.000 0.989 141 F CB 1.161 40.193 39.000 0.053 0.000 1.165 141 F HN -0.163 nan 8.300 nan 0.000 0.442 142 P HA -0.319 nan 4.420 nan 0.000 0.214 142 P C 0.986 178.347 177.300 0.101 0.000 1.099 142 P CA 2.155 65.317 63.100 0.104 0.000 0.976 142 P CB 0.027 31.781 31.700 0.090 0.000 0.774 143 E N -0.372 119.892 120.200 0.106 0.000 2.517 143 E HA -0.095 4.255 4.350 -0.000 0.000 0.207 143 E C 0.817 177.462 176.600 0.075 0.000 1.144 143 E CA 0.395 56.842 56.400 0.078 0.000 0.920 143 E CB -0.970 28.770 29.700 0.066 0.000 0.867 143 E HN 0.301 nan 8.360 nan 0.000 0.580 144 I N -0.447 120.180 120.570 0.094 0.000 2.957 144 I HA 0.236 4.406 4.170 -0.000 0.000 0.310 144 I C 0.623 176.792 176.117 0.087 0.000 1.063 144 I CA -0.757 60.595 61.300 0.086 0.000 1.033 144 I CB 2.160 40.223 38.000 0.106 0.000 1.230 144 I HN -0.079 nan 8.210 nan 0.000 0.447 145 T N 2.612 117.217 114.554 0.085 0.000 2.636 145 T HA 0.240 4.590 4.350 -0.000 0.000 0.199 145 T C 0.005 174.814 174.700 0.182 0.000 0.770 145 T CA 1.153 63.319 62.100 0.110 0.000 1.712 145 T CB -0.001 68.922 68.868 0.092 0.000 3.035 145 T HN 0.622 nan 8.240 nan 0.000 0.396 146 Y N -0.843 119.468 120.300 0.018 0.000 2.525 146 Y HA 0.169 4.719 4.550 -0.000 0.000 0.300 146 Y C 0.738 176.646 175.900 0.013 0.000 0.988 146 Y CA 0.808 58.917 58.100 0.015 0.000 0.937 146 Y CB -0.113 38.354 38.460 0.012 0.000 1.400 146 Y HN 0.593 nan 8.280 nan 0.000 0.572 147 D N 0.842 121.307 120.400 0.108 0.000 2.336 147 D HA 0.047 4.687 4.640 -0.000 0.000 0.229 147 D C 1.507 177.792 176.300 -0.026 0.000 1.061 147 D CA 0.880 54.897 54.000 0.027 0.000 0.875 147 D CB 0.192 41.050 40.800 0.097 0.000 0.904 147 D HN 0.529 nan 8.370 nan 0.000 0.525 148 M N -0.125 119.453 119.600 -0.036 0.000 2.296 148 M HA 0.189 4.669 4.480 -0.000 0.000 0.291 148 M C -0.133 176.133 176.300 -0.057 0.000 1.013 148 M CA -0.080 55.201 55.300 -0.032 0.000 1.089 148 M CB 1.152 33.750 32.600 -0.003 0.000 1.677 148 M HN -0.082 nan 8.290 nan 0.000 0.584 149 V N 2.606 122.464 119.914 -0.093 0.000 2.686 149 V HA 0.067 4.187 4.120 -0.000 0.000 0.295 149 V C 0.341 176.354 176.094 -0.135 0.000 1.055 149 V CA 0.395 62.636 62.300 -0.099 0.000 1.050 149 V CB 1.121 32.886 31.823 -0.097 0.000 0.984 149 V HN 0.600 nan 8.190 nan 0.000 0.482 150 D N 4.987 125.332 120.400 -0.092 0.000 2.490 150 D HA 0.258 4.898 4.640 -0.000 0.000 0.244 150 D C 0.457 176.709 176.300 -0.080 0.000 0.979 150 D CA 0.836 54.784 54.000 -0.085 0.000 0.924 150 D CB 0.635 41.402 40.800 -0.055 0.000 1.075 150 D HN 0.652 nan 8.370 nan 0.000 0.488 151 A N 0.284 123.068 122.820 -0.060 0.000 2.532 151 A HA 0.670 4.990 4.320 -0.000 0.000 0.290 151 A C -1.237 176.327 177.584 -0.033 0.000 1.143 151 A CA -0.965 51.045 52.037 -0.044 0.000 0.728 151 A CB 1.469 20.450 19.000 -0.031 0.000 1.317 151 A HN 0.326 nan 8.150 nan 0.000 0.414 152 L N -0.365 120.848 121.223 -0.018 0.000 2.356 152 L HA 0.860 5.200 4.340 -0.000 0.000 0.277 152 L C -0.156 176.716 176.870 0.004 0.000 0.996 152 L CA -0.831 54.009 54.840 -0.001 0.000 0.822 152 L CB 1.515 43.582 42.059 0.013 0.000 1.256 152 L HN 0.896 nan 8.230 nan 0.000 0.413 153 R N 2.320 122.826 120.500 0.009 0.000 2.720 153 R HA 0.802 5.142 4.340 -0.000 0.000 0.272 153 R C -0.247 176.068 176.300 0.026 0.000 0.991 153 R CA -0.204 55.900 56.100 0.006 0.000 1.010 153 R CB 1.771 32.069 30.300 -0.005 0.000 1.141 153 R HN 0.780 nan 8.270 nan 0.000 0.494 154 G N 1.019 109.832 108.800 0.022 0.000 3.329 154 G HA2 0.562 4.522 3.960 -0.000 0.000 0.180 154 G HA3 0.562 4.522 3.960 -0.000 0.000 0.180 154 G C -0.044 174.882 174.900 0.044 0.000 1.640 154 G CA -0.138 44.987 45.100 0.041 0.000 1.018 154 G HN 0.787 nan 8.290 nan 0.000 0.581 155 M N -1.676 117.946 119.600 0.037 0.000 2.945 155 M HA 0.214 4.694 4.480 -0.000 0.000 0.213 155 M C -2.831 173.486 176.300 0.027 0.000 0.731 155 M CA -0.777 54.538 55.300 0.026 0.000 0.875 155 M CB 1.086 33.708 32.600 0.036 0.000 1.575 155 M HN 0.261 nan 8.290 nan 0.000 0.604 156 D N 3.529 123.930 120.400 0.002 0.000 2.280 156 D HA 0.692 5.332 4.640 -0.000 0.000 0.236 156 D C -0.810 175.490 176.300 0.000 0.000 1.082 156 D CA -0.037 53.958 54.000 -0.008 0.000 0.834 156 D CB 2.014 42.796 40.800 -0.030 0.000 1.100 156 D HN 0.559 nan 8.370 nan 0.000 0.486 157 I N 1.539 122.122 120.570 0.022 0.000 2.433 157 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 157 I C -0.073 176.049 176.117 0.009 0.000 1.001 157 I CA -0.735 60.597 61.300 0.052 0.000 1.119 157 I CB 1.908 40.010 38.000 0.171 0.000 1.289 157 I HN 0.277 nan 8.210 nan 0.000 0.438 158 A N 5.515 128.335 122.820 0.001 0.000 2.386 158 A HA 0.799 5.119 4.320 -0.000 0.000 0.311 158 A C -1.273 176.312 177.584 0.002 0.000 1.068 158 A CA -0.648 51.370 52.037 -0.032 0.000 0.743 158 A CB 2.102 21.068 19.000 -0.057 0.000 1.258 158 A HN 0.521 nan 8.150 nan 0.000 0.429 159 V N 3.195 123.106 119.914 -0.004 0.000 2.443 159 V HA 0.654 4.774 4.120 -0.000 0.000 0.293 159 V C -1.261 174.815 176.094 -0.030 0.000 1.021 159 V CA -0.381 61.918 62.300 -0.002 0.000 0.848 159 V CB 1.418 33.257 31.823 0.026 0.000 0.998 159 V HN 0.771 nan 8.190 nan 0.000 0.424 160 V N 6.235 126.126 119.914 -0.038 0.000 2.398 160 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 160 V C 0.490 176.565 176.094 -0.031 0.000 1.026 160 V CA -0.136 62.146 62.300 -0.029 0.000 0.868 160 V CB 1.792 33.598 31.823 -0.029 0.000 0.982 160 V HN 0.994 nan 8.190 nan 0.000 0.443 161 T N 2.240 116.790 114.554 -0.006 0.000 2.940 161 T HA 0.262 4.612 4.350 -0.000 0.000 0.288 161 T C 1.092 175.799 174.700 0.012 0.000 1.045 161 T CA -0.399 61.702 62.100 0.001 0.000 1.018 161 T CB 1.727 70.611 68.868 0.027 0.000 1.151 161 T HN 0.665 nan 8.240 nan 0.000 0.529 162 T N 1.290 115.853 114.554 0.015 0.000 3.118 162 T HA 0.255 4.605 4.350 -0.000 0.000 0.260 162 T C 0.925 175.628 174.700 0.005 0.000 1.139 162 T CA 0.129 62.241 62.100 0.020 0.000 1.085 162 T CB -0.153 68.739 68.868 0.039 0.000 0.934 162 T HN 0.712 nan 8.240 nan 0.000 0.518 163 A N 1.018 123.840 122.820 0.002 0.000 2.322 163 A HA 0.473 4.793 4.320 -0.000 0.000 0.269 163 A C 0.908 178.497 177.584 0.009 0.000 1.094 163 A CA -0.462 51.566 52.037 -0.013 0.000 0.807 163 A CB 0.652 19.641 19.000 -0.019 0.000 1.047 163 A HN 0.237 nan 8.150 nan 0.000 0.487 164 E N -0.010 120.192 120.200 0.003 0.000 2.057 164 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 164 E C 0.985 177.599 176.600 0.024 0.000 0.959 164 E CA 1.248 57.659 56.400 0.017 0.000 0.828 164 E CB -0.153 29.557 29.700 0.017 0.000 0.800 164 E HN 0.846 nan 8.360 nan 0.000 0.460 165 T N 0.834 115.394 114.554 0.009 0.000 2.916 165 T HA -0.014 4.336 4.350 -0.000 0.000 0.303 165 T C 0.618 175.323 174.700 0.008 0.000 1.025 165 T CA -0.170 61.936 62.100 0.010 0.000 1.142 165 T CB 0.822 69.692 68.868 0.003 0.000 0.947 165 T HN 0.114 nan 8.240 nan 0.000 0.544 166 D N 1.274 121.684 120.400 0.018 0.000 2.347 166 D HA -0.098 4.542 4.640 -0.000 0.000 0.215 166 D C 1.416 177.614 176.300 -0.170 0.000 0.976 166 D CA 0.340 54.344 54.000 0.006 0.000 0.884 166 D CB -0.116 40.740 40.800 0.093 0.000 0.915 166 D HN 0.711 nan 8.370 nan 0.000 0.526 167 E N 2.003 122.147 120.200 -0.093 0.000 2.033 167 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 167 E C 1.809 178.415 176.600 0.011 0.000 1.011 167 E CA 1.758 58.129 56.400 -0.048 0.000 0.815 167 E CB -0.219 29.520 29.700 0.064 0.000 0.755 167 E HN 0.428 nan 8.360 nan 0.000 0.451 168 E N 0.182 120.360 120.200 -0.038 0.000 2.058 168 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 168 E C 2.164 178.761 176.600 -0.006 0.000 0.997 168 E CA 1.080 57.380 56.400 -0.166 0.000 0.801 168 E CB -0.378 29.080 29.700 -0.404 0.000 0.746 168 E HN 0.409 nan 8.360 nan 0.000 0.450 169 A N 1.846 124.677 122.820 0.017 0.000 1.903 169 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 169 A C 2.164 179.880 177.584 0.220 0.000 1.191 169 A CA 2.034 54.170 52.037 0.165 0.000 0.638 169 A CB -0.661 18.545 19.000 0.343 0.000 0.823 169 A HN 0.148 nan 8.150 nan 0.000 0.451 170 R N -0.580 119.838 120.500 -0.135 0.000 2.120 170 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 170 R C 2.239 178.639 176.300 0.166 0.000 1.123 170 R CA 1.408 57.426 56.100 -0.136 0.000 0.975 170 R CB -0.378 29.621 30.300 -0.502 0.000 0.866 170 R HN 0.480 nan 8.270 nan 0.000 0.446 171 A N 1.380 124.295 122.820 0.159 0.000 1.841 171 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 171 A C 2.150 179.860 177.584 0.210 0.000 1.195 171 A CA 1.237 53.406 52.037 0.220 0.000 0.611 171 A CB -0.852 18.375 19.000 0.377 0.000 0.835 171 A HN 0.453 nan 8.150 nan 0.000 0.443 172 L N -0.504 120.846 121.223 0.212 0.000 2.089 172 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 172 L C 2.308 179.310 176.870 0.221 0.000 1.079 172 L CA 1.767 56.738 54.840 0.218 0.000 0.758 172 L CB -0.206 41.964 42.059 0.185 0.000 0.891 172 L HN 0.457 nan 8.230 nan 0.000 0.433 173 L N -0.847 120.488 121.223 0.186 0.000 2.068 173 L HA -0.141 4.199 4.340 -0.000 0.000 0.204 173 L C 2.560 179.599 176.870 0.281 0.000 1.076 173 L CA 1.164 56.109 54.840 0.176 0.000 0.753 173 L CB -0.563 41.344 42.059 -0.253 0.000 0.910 173 L HN 0.271 nan 8.230 nan 0.000 0.439 174 E N 0.522 120.757 120.200 0.058 0.000 2.085 174 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 174 E C 2.207 178.822 176.600 0.025 0.000 0.994 174 E CA 1.091 57.446 56.400 -0.075 0.000 0.801 174 E CB -0.032 29.647 29.700 -0.035 0.000 0.743 174 E HN 0.452 nan 8.360 nan 0.000 0.453 175 L N 0.554 121.832 121.223 0.091 0.000 2.465 175 L HA -0.103 4.236 4.340 -0.000 0.000 0.224 175 L C 2.036 178.960 176.870 0.089 0.000 1.145 175 L CA 0.274 55.165 54.840 0.085 0.000 0.834 175 L CB -0.140 41.986 42.059 0.110 0.000 0.944 175 L HN 0.171 nan 8.230 nan 0.000 0.451 176 L N -0.578 120.720 121.223 0.125 0.000 2.354 176 L HA 0.209 4.548 4.340 -0.000 0.000 0.212 176 L C 1.188 178.020 176.870 -0.062 0.000 1.091 176 L CA 0.667 55.563 54.840 0.094 0.000 0.828 176 L CB -0.080 42.101 42.059 0.203 0.000 0.973 176 L HN 0.392 nan 8.230 nan 0.000 0.461 177 G N -0.199 108.546 108.800 -0.091 0.000 2.247 177 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.111 177 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.111 177 G C -0.392 174.317 174.900 -0.319 0.000 1.045 177 G CA -0.857 44.130 45.100 -0.188 0.000 0.715 177 G HN 0.019 nan 8.290 nan 0.000 0.485 178 F N 1.793 121.568 119.950 -0.290 0.000 2.404 178 F HA 0.408 4.935 4.527 -0.000 0.000 0.358 178 F C -1.193 174.370 175.800 -0.394 0.000 1.120 178 F CA -2.299 55.472 58.000 -0.380 0.000 1.144 178 F CB 1.559 40.162 39.000 -0.661 0.000 1.133 178 F HN -0.055 nan 8.300 nan 0.000 0.495 179 P HA -0.076 nan 4.420 nan 0.000 0.245 179 P C -0.462 177.014 177.300 0.292 0.000 1.670 179 P CA 0.510 63.694 63.100 0.140 0.000 1.146 179 P CB -0.633 31.214 31.700 0.244 0.000 1.954 180 F N 1.951 121.979 119.950 0.130 0.000 2.471 180 F HA 0.170 4.697 4.527 -0.000 0.000 0.365 180 F C 1.730 177.560 175.800 0.049 0.000 1.095 180 F CA -0.939 57.130 58.000 0.114 0.000 1.174 180 F CB 0.914 39.979 39.000 0.108 0.000 1.105 180 F HN 0.019 nan 8.300 nan 0.000 0.535 181 R N 5.188 125.822 120.500 0.223 0.000 2.891 181 R HA 0.111 4.451 4.340 -0.000 0.000 0.248 181 R C 0.013 176.359 176.300 0.078 0.000 1.439 181 R CA -0.587 55.565 56.100 0.087 0.000 1.288 181 R CB 0.044 30.364 30.300 0.034 0.000 1.212 181 R HN 0.579 nan 8.270 nan 0.000 0.605 182 K N 0.000 120.450 120.400 0.083 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.317 56.287 0.049 0.000 0.838 182 K CB 0.000 32.530 32.500 0.050 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543