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 8ruc_1_L DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 Q N 2.574 122.413 119.800 0.064 0.000 2.342 2 Q HA 0.728 5.085 4.340 0.028 0.000 0.267 2 Q C -1.229 174.839 176.000 0.113 0.000 1.038 2 Q CA -1.043 54.810 55.803 0.083 0.000 0.832 2 Q CB 3.210 32.011 28.738 0.105 0.000 1.323 2 Q HN 0.568 nan 8.270 nan 0.000 0.448 3 V N 1.962 121.938 119.914 0.104 0.000 2.407 3 V HA 0.173 4.309 4.120 0.028 0.000 0.278 3 V C -0.399 175.802 176.094 0.178 0.000 1.037 3 V CA -0.753 61.622 62.300 0.125 0.000 0.900 3 V CB 0.856 32.720 31.823 0.070 0.000 0.983 3 V HN 0.733 nan 8.190 nan 0.000 0.459 4 W N 6.981 128.290 121.300 0.014 0.000 2.381 4 W HA 0.202 4.867 4.660 0.008 0.000 0.321 4 W C -2.124 174.402 176.519 0.012 0.000 1.407 4 W CA -1.426 55.931 57.345 0.020 0.000 1.274 4 W CB 0.927 30.405 29.460 0.030 0.000 1.310 4 W HN 0.467 nan 8.180 nan 0.000 0.551 5 P HA -0.085 nan 4.420 nan 0.000 0.267 5 P C 0.290 177.393 177.300 -0.327 0.000 1.201 5 P CA 0.338 63.182 63.100 -0.426 0.000 0.775 5 P CB 0.878 32.251 31.700 -0.546 0.000 0.854 6 I N 0.524 120.988 120.570 -0.177 0.000 3.718 6 I HA 0.137 4.323 4.170 0.028 0.000 0.297 6 I C 0.439 176.495 176.117 -0.101 0.000 1.220 6 I CA 0.479 61.721 61.300 -0.098 0.000 1.381 6 I CB 0.174 38.146 38.000 -0.046 0.000 1.238 6 I HN 0.169 nan 8.210 nan 0.000 0.448 7 L N 1.483 122.639 121.223 -0.113 0.000 2.357 7 L HA 0.311 4.668 4.340 0.028 0.000 0.273 7 L C 0.230 177.034 176.870 -0.111 0.000 1.080 7 L CA -0.598 54.184 54.840 -0.097 0.000 0.803 7 L CB 0.429 42.439 42.059 -0.081 0.000 1.174 7 L HN 0.212 nan 8.230 nan 0.000 0.443 8 N N 2.274 120.919 118.700 -0.092 0.000 2.721 8 N HA -0.207 4.550 4.740 0.028 0.000 0.249 8 N C -0.305 175.157 175.510 -0.079 0.000 1.072 8 N CA 0.735 53.738 53.050 -0.078 0.000 0.710 8 N CB -0.955 37.484 38.487 -0.080 0.000 0.993 8 N HN 0.526 nan 8.380 nan 0.000 0.547 9 L N -0.664 120.494 121.223 -0.109 0.000 3.108 9 L HA 0.146 4.503 4.340 0.028 0.000 0.251 9 L C 0.498 177.299 176.870 -0.114 0.000 1.315 9 L CA -0.302 54.467 54.840 -0.120 0.000 1.048 9 L CB 0.231 42.177 42.059 -0.189 0.000 1.432 9 L HN -0.097 nan 8.230 nan 0.000 0.543 10 K N 1.514 121.832 120.400 -0.137 0.000 2.382 10 K HA 0.228 4.565 4.320 0.028 0.000 0.275 10 K C 0.061 176.478 176.600 -0.304 0.000 1.009 10 K CA -0.049 56.039 56.287 -0.331 0.000 0.970 10 K CB 1.228 33.421 32.500 -0.513 0.000 0.934 10 K HN 0.011 nan 8.250 nan 0.000 0.479 11 K N 1.786 121.965 120.400 -0.369 0.000 2.258 11 K HA 0.343 4.680 4.320 0.028 0.000 0.236 11 K C -0.262 176.076 176.600 -0.435 0.000 1.008 11 K CA -0.672 55.448 56.287 -0.278 0.000 0.869 11 K CB 0.944 33.395 32.500 -0.082 0.000 1.171 11 K HN 0.427 nan 8.250 nan 0.000 0.447 12 Y N 0.945 121.349 120.300 0.173 0.000 2.577 12 Y HA 0.149 4.714 4.550 0.025 0.000 0.307 12 Y C 0.222 176.182 175.900 0.100 0.000 0.940 12 Y CA -0.490 57.698 58.100 0.147 0.000 1.132 12 Y CB 0.363 38.912 38.460 0.147 0.000 1.184 12 Y HN 0.559 nan 8.280 nan 0.000 0.611 13 E N -1.037 119.271 120.200 0.180 0.000 3.454 13 E HA -0.216 4.151 4.350 0.028 0.000 0.262 13 E C -0.183 176.523 176.600 0.176 0.000 1.466 13 E CA 1.181 57.662 56.400 0.135 0.000 2.118 13 E CB -0.977 28.749 29.700 0.042 0.000 2.041 13 E HN 0.356 nan 8.360 nan 0.000 0.490 14 T N 2.091 116.720 114.554 0.124 0.000 2.800 14 T HA 0.214 4.581 4.350 0.028 0.000 0.283 14 T C 1.492 176.285 174.700 0.155 0.000 0.999 14 T CA 1.286 63.461 62.100 0.124 0.000 1.176 14 T CB -0.282 68.642 68.868 0.093 0.000 0.973 14 T HN 0.443 nan 8.240 nan 0.000 0.519 15 L N 1.357 122.657 121.223 0.129 0.000 4.800 15 L HA -0.258 4.099 4.340 0.028 0.000 0.400 15 L C 1.964 178.929 176.870 0.158 0.000 0.857 15 L CA 0.991 55.892 54.840 0.101 0.000 1.908 15 L CB -2.252 39.814 42.059 0.012 0.000 1.598 15 L HN 0.779 nan 8.230 nan 0.000 0.593 16 S N -1.397 114.441 115.700 0.229 0.000 2.603 16 S HA 0.010 4.497 4.470 0.028 0.000 0.229 16 S C 1.092 175.758 174.600 0.111 0.000 0.972 16 S CA 0.797 59.125 58.200 0.213 0.000 0.935 16 S CB -0.270 63.108 63.200 0.297 0.000 0.769 16 S HN 0.580 nan 8.310 nan 0.000 0.536 17 Y N 0.959 121.332 120.300 0.121 0.000 2.458 17 Y HA 0.516 5.078 4.550 0.020 0.000 0.256 17 Y C 0.718 176.675 175.900 0.096 0.000 1.159 17 Y CA -0.575 57.597 58.100 0.121 0.000 1.261 17 Y CB 0.215 38.721 38.460 0.076 0.000 1.119 17 Y HN 0.224 nan 8.280 nan 0.000 0.524 18 L N 0.232 121.562 121.223 0.177 0.000 2.400 18 L HA 0.430 4.786 4.340 0.028 0.000 0.264 18 L C -1.959 174.961 176.870 0.082 0.000 1.061 18 L CA -2.219 52.688 54.840 0.111 0.000 0.799 18 L CB 0.485 42.586 42.059 0.069 0.000 1.240 18 L HN -0.136 nan 8.230 nan 0.000 0.461 19 P HA 0.092 nan 4.420 nan 0.000 0.270 19 P C -2.475 174.847 177.300 0.037 0.000 1.223 19 P CA -0.749 62.379 63.100 0.047 0.000 0.785 19 P CB -0.386 31.335 31.700 0.035 0.000 0.923 20 P HA 0.006 nan 4.420 nan 0.000 0.265 20 P C -0.352 176.960 177.300 0.019 0.000 1.193 20 P CA 0.386 63.503 63.100 0.028 0.000 0.765 20 P CB 0.396 32.109 31.700 0.022 0.000 0.823 21 L N 2.635 123.868 121.223 0.017 0.000 2.490 21 L HA 0.097 4.454 4.340 0.028 0.000 0.274 21 L C 1.676 178.554 176.870 0.014 0.000 1.201 21 L CA -0.001 54.841 54.840 0.002 0.000 0.869 21 L CB -0.160 41.891 42.059 -0.013 0.000 1.123 21 L HN 0.500 nan 8.230 nan 0.000 0.484 22 T N -1.588 112.970 114.554 0.006 0.000 2.824 22 T HA 0.123 4.490 4.350 0.028 0.000 0.277 22 T C 1.191 175.902 174.700 0.018 0.000 0.975 22 T CA -0.554 61.553 62.100 0.013 0.000 0.966 22 T CB 1.229 70.102 68.868 0.007 0.000 1.054 22 T HN 0.587 nan 8.240 nan 0.000 0.533 23 T N 0.806 115.374 114.554 0.022 0.000 2.665 23 T HA -0.130 4.237 4.350 0.028 0.000 0.268 23 T C 1.504 176.218 174.700 0.024 0.000 1.035 23 T CA 1.832 63.949 62.100 0.027 0.000 1.151 23 T CB -0.647 68.236 68.868 0.024 0.000 0.862 23 T HN 0.663 nan 8.240 nan 0.000 0.438 24 D N 0.811 121.221 120.400 0.015 0.000 2.144 24 D HA -0.049 4.608 4.640 0.028 0.000 0.199 24 D C 2.423 178.726 176.300 0.003 0.000 0.984 24 D CA 0.907 54.913 54.000 0.012 0.000 0.834 24 D CB -0.238 40.567 40.800 0.007 0.000 0.955 24 D HN 0.491 nan 8.370 nan 0.000 0.465 25 Q N -0.300 119.495 119.800 -0.007 0.000 2.079 25 Q HA -0.107 4.250 4.340 0.028 0.000 0.200 25 Q C 2.174 178.146 176.000 -0.047 0.000 0.974 25 Q CA 0.537 56.320 55.803 -0.033 0.000 0.840 25 Q CB -0.094 28.621 28.738 -0.039 0.000 0.898 25 Q HN 0.202 nan 8.270 nan 0.000 0.430 26 L N 0.804 122.020 121.223 -0.012 0.000 2.017 26 L HA -0.136 4.221 4.340 0.028 0.000 0.208 26 L C 2.187 179.094 176.870 0.061 0.000 1.073 26 L CA 2.117 56.972 54.840 0.024 0.000 0.745 26 L CB -0.788 41.325 42.059 0.090 0.000 0.894 26 L HN 0.117 nan 8.230 nan 0.000 0.432 27 A N -0.634 122.218 122.820 0.055 0.000 1.902 27 A HA -0.193 4.144 4.320 0.028 0.000 0.217 27 A C 2.334 179.955 177.584 0.062 0.000 1.181 27 A CA 1.481 53.557 52.037 0.065 0.000 0.623 27 A CB -0.545 18.483 19.000 0.047 0.000 0.818 27 A HN 0.422 nan 8.150 nan 0.000 0.443 28 R N -0.442 120.077 120.500 0.032 0.000 2.105 28 R HA -0.106 4.251 4.340 0.028 0.000 0.239 28 R C 2.179 178.515 176.300 0.059 0.000 1.135 28 R CA 1.352 57.472 56.100 0.032 0.000 0.967 28 R CB -0.610 29.687 30.300 -0.005 0.000 0.861 28 R HN 0.602 nan 8.270 nan 0.000 0.442 29 Q N 0.098 119.906 119.800 0.014 0.000 2.124 29 Q HA -0.054 4.303 4.340 0.028 0.000 0.202 29 Q C 2.241 178.384 176.000 0.238 0.000 0.977 29 Q CA 1.046 56.869 55.803 0.032 0.000 0.850 29 Q CB -0.322 28.225 28.738 -0.319 0.000 0.901 29 Q HN 0.163 nan 8.270 nan 0.000 0.429 30 V N 1.592 121.639 119.914 0.222 0.000 2.453 30 V HA -0.189 3.948 4.120 0.028 0.000 0.247 30 V C 1.729 177.920 176.094 0.162 0.000 1.048 30 V CA 1.639 64.076 62.300 0.228 0.000 1.049 30 V CB -0.441 31.493 31.823 0.185 0.000 0.672 30 V HN 0.217 nan 8.190 nan 0.000 0.457 31 D N -0.591 119.888 120.400 0.132 0.000 2.097 31 D HA -0.210 4.447 4.640 0.028 0.000 0.195 31 D C 1.956 178.311 176.300 0.092 0.000 0.989 31 D CA 1.644 55.698 54.000 0.090 0.000 0.827 31 D CB -0.295 40.550 40.800 0.076 0.000 0.966 31 D HN 0.560 nan 8.370 nan 0.000 0.456 32 Y N 1.922 122.233 120.300 0.019 0.000 2.128 32 Y HA -0.246 4.323 4.550 0.032 0.000 0.284 32 Y C 2.137 178.024 175.900 -0.021 0.000 1.154 32 Y CA 1.299 59.398 58.100 -0.002 0.000 1.149 32 Y CB -0.522 37.960 38.460 0.037 0.000 0.976 32 Y HN -0.019 nan 8.280 nan 0.000 0.505 33 L N 0.432 121.673 121.223 0.029 0.000 2.017 33 L HA -0.185 4.172 4.340 0.028 0.000 0.208 33 L C 1.989 178.789 176.870 -0.116 0.000 1.073 33 L CA 1.912 56.783 54.840 0.051 0.000 0.745 33 L CB -1.268 40.968 42.059 0.295 0.000 0.894 33 L HN 0.379 nan 8.230 nan 0.000 0.432 34 L N -0.127 121.064 121.223 -0.054 0.000 2.217 34 L HA -0.112 4.245 4.340 0.028 0.000 0.211 34 L C 2.187 178.954 176.870 -0.172 0.000 1.107 34 L CA 0.740 55.538 54.840 -0.070 0.000 0.783 34 L CB -0.687 41.370 42.059 -0.002 0.000 0.919 34 L HN 0.386 nan 8.230 nan 0.000 0.442 35 N N 0.129 118.697 118.700 -0.220 0.000 2.309 35 N HA -0.125 4.632 4.740 0.028 0.000 0.182 35 N C 1.166 176.440 175.510 -0.394 0.000 1.018 35 N CA 0.876 53.785 53.050 -0.236 0.000 0.876 35 N CB -0.225 38.163 38.487 -0.165 0.000 0.972 35 N HN 0.354 nan 8.380 nan 0.000 0.434 36 N N 1.280 119.548 118.700 -0.719 0.000 2.314 36 N HA 0.009 4.765 4.740 0.028 0.000 0.200 36 N C -0.284 174.667 175.510 -0.932 0.000 1.135 36 N CA 0.151 52.565 53.050 -1.059 0.000 0.835 36 N CB 0.401 37.587 38.487 -2.169 0.000 0.989 36 N HN 0.004 nan 8.380 nan 0.000 0.478 37 K N -0.508 119.592 120.400 -0.499 0.000 3.160 37 K HA -0.157 4.180 4.320 0.028 0.000 0.280 37 K C -0.565 176.009 176.600 -0.042 0.000 1.154 37 K CA 0.640 56.801 56.287 -0.210 0.000 0.822 37 K CB -1.991 30.436 32.500 -0.120 0.000 1.239 37 K HN 0.304 nan 8.250 nan 0.000 0.489 38 W N 0.376 121.677 121.300 0.001 0.000 2.283 38 W HA 0.417 5.093 4.660 0.026 0.000 0.341 38 W C 0.845 177.405 176.519 0.069 0.000 1.206 38 W CA -1.093 56.276 57.345 0.040 0.000 1.294 38 W CB 0.529 29.990 29.460 0.002 0.000 1.154 38 W HN -0.257 nan 8.180 nan 0.000 0.613 39 V N 4.220 124.359 119.914 0.376 0.000 2.406 39 V HA 0.192 4.329 4.120 0.028 0.000 0.272 39 V C -1.925 174.290 176.094 0.201 0.000 1.043 39 V CA -1.892 60.561 62.300 0.256 0.000 0.915 39 V CB 0.899 32.879 31.823 0.261 0.000 0.988 39 V HN 0.203 nan 8.190 nan 0.000 0.466 40 P HA 0.439 nan 4.420 nan 0.000 0.277 40 P C -0.730 176.590 177.300 0.033 0.000 1.240 40 P CA -0.374 62.759 63.100 0.055 0.000 0.798 40 P CB 0.907 32.644 31.700 0.062 0.000 0.979 41 C N 2.932 122.231 119.300 -0.002 0.000 3.181 41 C HA 0.588 5.065 4.460 0.028 0.000 0.362 41 C C -1.793 173.217 174.990 0.033 0.000 1.125 41 C CA -0.403 58.645 59.018 0.050 0.000 1.265 41 C CB 0.341 28.168 27.740 0.144 0.000 1.632 41 C HN 0.371 nan 8.230 nan 0.000 0.525 42 L N 3.986 125.297 121.223 0.146 0.000 2.325 42 L HA 0.711 5.068 4.340 0.028 0.000 0.278 42 L C -0.030 176.998 176.870 0.265 0.000 1.023 42 L CA 0.351 55.289 54.840 0.163 0.000 0.811 42 L CB 1.659 43.830 42.059 0.185 0.000 1.249 42 L HN 0.675 nan 8.230 nan 0.000 0.431 43 E N 2.488 122.837 120.200 0.247 0.000 2.314 43 E HA 0.597 4.964 4.350 0.028 0.000 0.272 43 E C -1.553 175.327 176.600 0.467 0.000 0.884 43 E CA -0.612 55.983 56.400 0.325 0.000 0.753 43 E CB 2.652 32.506 29.700 0.257 0.000 1.213 43 E HN 0.356 nan 8.360 nan 0.000 0.432 44 F N -0.123 119.944 119.950 0.194 0.000 2.603 44 F HA 0.833 5.376 4.527 0.027 0.000 0.317 44 F C -0.845 174.740 175.800 -0.357 0.000 1.066 44 F CA -1.054 56.907 58.000 -0.066 0.000 0.941 44 F CB 1.824 40.697 39.000 -0.212 0.000 1.291 44 F HN 0.295 nan 8.300 nan 0.000 0.472 45 E N -0.096 119.767 120.200 -0.561 0.000 2.354 45 E HA 0.393 4.759 4.350 0.028 0.000 0.283 45 E C -0.625 175.790 176.600 -0.309 0.000 0.938 45 E CA -0.064 55.886 56.400 -0.750 0.000 0.777 45 E CB 1.938 30.572 29.700 -1.776 0.000 1.222 45 E HN 0.803 nan 8.360 nan 0.000 0.423 46 T N 0.211 114.683 114.554 -0.137 0.000 3.056 46 T HA 0.170 4.536 4.350 0.028 0.000 0.243 46 T C 0.786 175.459 174.700 -0.044 0.000 0.995 46 T CA 0.514 62.608 62.100 -0.009 0.000 1.091 46 T CB -0.125 68.797 68.868 0.091 0.000 0.990 46 T HN 0.280 nan 8.240 nan 0.000 0.464 47 D N 1.100 121.431 120.400 -0.115 0.000 2.183 47 D HA 0.108 4.765 4.640 0.028 0.000 0.205 47 D C -0.018 175.976 176.300 -0.510 0.000 0.962 47 D CA 0.878 54.714 54.000 -0.273 0.000 0.849 47 D CB 0.094 40.725 40.800 -0.282 0.000 0.978 47 D HN 0.590 nan 8.370 nan 0.000 0.488 48 H N -1.562 117.458 119.070 -0.084 0.000 2.716 48 H HA 0.418 4.990 4.556 0.028 0.000 0.260 48 H C 1.041 176.269 175.328 -0.166 0.000 1.280 48 H CA -0.356 55.649 56.048 -0.072 0.000 1.506 48 H CB 1.498 31.285 29.762 0.042 0.000 1.514 48 H HN -0.011 nan 8.280 nan 0.000 0.502 49 G N 1.502 110.111 108.800 -0.317 0.000 2.509 49 G HA2 -0.062 3.915 3.960 0.028 0.000 0.218 49 G HA3 -0.062 3.915 3.960 0.028 0.000 0.218 49 G C -0.078 174.201 174.900 -1.035 0.000 1.124 49 G CA 0.578 45.060 45.100 -1.031 0.000 0.776 49 G HN 0.270 nan 8.290 nan 0.000 0.547 50 F N -1.603 118.370 119.950 0.039 0.000 2.588 50 F HA 0.499 5.042 4.527 0.026 0.000 0.314 50 F C 0.104 176.034 175.800 0.218 0.000 1.069 50 F CA -1.304 56.740 58.000 0.072 0.000 0.931 50 F CB 1.596 40.594 39.000 -0.004 0.000 1.260 50 F HN -0.270 nan 8.300 nan 0.000 0.465 51 V N 2.426 122.525 119.914 0.309 0.000 2.901 51 V HA 0.077 4.214 4.120 0.028 0.000 0.307 51 V C -0.550 175.760 176.094 0.359 0.000 1.084 51 V CA 0.382 62.818 62.300 0.227 0.000 1.184 51 V CB 0.068 31.885 31.823 -0.010 0.000 0.941 51 V HN 0.732 nan 8.190 nan 0.000 0.493 52 Y N 2.011 122.381 120.300 0.117 0.000 2.744 52 Y HA 0.790 5.356 4.550 0.027 0.000 0.330 52 Y C -0.600 175.390 175.900 0.149 0.000 1.263 52 Y CA -2.073 56.099 58.100 0.121 0.000 1.065 52 Y CB 1.524 40.035 38.460 0.085 0.000 1.306 52 Y HN 0.341 nan 8.280 nan 0.000 0.459 53 R N 1.068 121.672 120.500 0.173 0.000 2.576 53 R HA 0.228 4.584 4.340 0.028 0.000 0.283 53 R C -0.133 176.232 176.300 0.109 0.000 1.493 53 R CA -0.315 55.842 56.100 0.095 0.000 1.170 53 R CB 1.570 31.941 30.300 0.119 0.000 1.189 53 R HN 0.993 nan 8.270 nan 0.000 0.542 54 E N 0.694 120.928 120.200 0.056 0.000 2.228 54 E HA 0.000 4.367 4.350 0.028 0.000 0.197 54 E C 0.458 176.941 176.600 -0.196 0.000 0.909 54 E CA 0.490 56.859 56.400 -0.052 0.000 0.911 54 E CB 0.375 30.032 29.700 -0.073 0.000 0.887 54 E HN 0.622 nan 8.360 nan 0.000 0.481 55 H N -1.116 118.029 119.070 0.126 0.000 2.551 55 H HA 0.286 4.858 4.556 0.028 0.000 0.266 55 H C 0.102 175.397 175.328 -0.055 0.000 0.964 55 H CA 0.746 56.826 56.048 0.054 0.000 1.180 55 H CB 0.491 30.302 29.762 0.082 0.000 1.408 55 H HN 0.042 nan 8.280 nan 0.000 0.563 56 H N -0.839 118.109 119.070 -0.204 0.000 3.024 56 H HA 0.155 4.727 4.556 0.028 0.000 0.324 56 H C -0.763 174.470 175.328 -0.158 0.000 1.347 56 H CA -0.587 55.228 56.048 -0.389 0.000 1.182 56 H CB 1.347 30.467 29.762 -1.070 0.000 1.889 56 H HN 0.151 nan 8.280 nan 0.000 0.528 57 N N 1.381 119.900 118.700 -0.302 0.000 2.377 57 N HA 0.045 4.802 4.740 0.028 0.000 0.259 57 N C -0.391 175.025 175.510 -0.157 0.000 1.332 57 N CA -0.004 52.953 53.050 -0.155 0.000 0.877 57 N CB 1.230 39.635 38.487 -0.137 0.000 1.299 57 N HN 0.418 nan 8.380 nan 0.000 0.501 58 S N 0.736 116.370 115.700 -0.109 0.000 2.632 58 S HA 0.511 4.998 4.470 0.028 0.000 0.267 58 S C -2.665 171.922 174.600 -0.023 0.000 1.276 58 S CA -1.086 57.095 58.200 -0.031 0.000 0.998 58 S CB 0.818 64.073 63.200 0.092 0.000 0.953 58 S HN -0.088 nan 8.310 nan 0.000 0.547 59 P HA 0.234 nan 4.420 nan 0.000 0.262 59 P C 1.043 178.323 177.300 -0.034 0.000 1.182 59 P CA 1.418 64.499 63.100 -0.032 0.000 0.761 59 P CB -0.055 31.644 31.700 -0.001 0.000 0.795 60 G N 1.782 110.528 108.800 -0.090 0.000 2.179 60 G HA2 -0.305 3.672 3.960 0.028 0.000 0.260 60 G HA3 -0.305 3.672 3.960 0.028 0.000 0.260 60 G C -0.161 174.647 174.900 -0.154 0.000 0.977 60 G CA -0.169 44.905 45.100 -0.043 0.000 0.641 60 G HN 0.571 nan 8.290 nan 0.000 0.533 61 Y N 0.785 120.849 120.300 -0.394 0.000 2.326 61 Y HA 0.652 5.220 4.550 0.029 0.000 0.337 61 Y C -0.367 175.163 175.900 -0.618 0.000 1.023 61 Y CA -1.090 56.817 58.100 -0.321 0.000 1.143 61 Y CB 0.633 39.022 38.460 -0.118 0.000 1.183 61 Y HN 0.159 nan 8.280 nan 0.000 0.485 62 Y N 3.323 123.240 120.300 -0.637 0.000 2.513 62 Y HA 0.294 4.862 4.550 0.030 0.000 0.340 62 Y C -0.615 174.892 175.900 -0.654 0.000 1.055 62 Y CA -1.417 56.425 58.100 -0.430 0.000 1.020 62 Y CB 1.511 39.815 38.460 -0.261 0.000 1.301 62 Y HN 0.516 nan 8.280 nan 0.000 0.453 63 D N 0.536 120.691 120.400 -0.407 0.000 2.229 63 D HA 0.472 5.129 4.640 0.028 0.000 0.249 63 D C 0.907 176.883 176.300 -0.540 0.000 1.027 63 D CA 0.933 54.569 54.000 -0.606 0.000 0.923 63 D CB 1.831 41.993 40.800 -1.063 0.000 1.174 63 D HN 0.878 nan 8.370 nan 0.000 0.443 64 G N 1.317 109.988 108.800 -0.216 0.000 2.175 64 G HA2 -0.316 3.661 3.960 0.028 0.000 0.244 64 G HA3 -0.316 3.661 3.960 0.028 0.000 0.244 64 G C 1.108 176.066 174.900 0.097 0.000 0.982 64 G CA 0.170 45.353 45.100 0.140 0.000 0.641 64 G HN 0.503 nan 8.290 nan 0.000 0.527 65 R N -1.176 119.262 120.500 -0.102 0.000 2.127 65 R HA 0.160 4.517 4.340 0.028 0.000 0.217 65 R C 0.385 176.547 176.300 -0.230 0.000 1.074 65 R CA 0.642 56.592 56.100 -0.250 0.000 0.991 65 R CB 0.035 30.102 30.300 -0.388 0.000 0.895 65 R HN 0.384 nan 8.270 nan 0.000 0.450 66 Y N -0.144 120.167 120.300 0.018 0.000 2.359 66 Y HA 0.041 4.608 4.550 0.028 0.000 0.334 66 Y C 0.244 176.307 175.900 0.272 0.000 1.058 66 Y CA -0.771 57.369 58.100 0.066 0.000 1.244 66 Y CB 0.351 38.833 38.460 0.037 0.000 1.187 66 Y HN -0.048 nan 8.280 nan 0.000 0.510 67 W N 0.622 121.969 121.300 0.080 0.000 2.767 67 W HA 0.500 5.176 4.660 0.026 0.000 0.375 67 W C 0.006 176.440 176.519 -0.142 0.000 1.461 67 W CA -1.279 56.031 57.345 -0.059 0.000 1.415 67 W CB 0.550 29.954 29.460 -0.093 0.000 1.581 67 W HN 0.255 nan 8.180 nan 0.000 0.672 68 T N 1.282 115.723 114.554 -0.189 0.000 2.829 68 T HA 0.480 4.847 4.350 0.028 0.000 0.282 68 T C -0.249 174.250 174.700 -0.335 0.000 0.990 68 T CA -0.719 61.150 62.100 -0.386 0.000 1.028 68 T CB 0.419 68.932 68.868 -0.592 0.000 0.951 68 T HN 0.374 nan 8.240 nan 0.000 0.460 69 M N 5.814 125.376 119.600 -0.063 0.000 2.219 69 M HA 0.227 4.724 4.480 0.028 0.000 0.353 69 M C -0.418 176.061 176.300 0.299 0.000 1.304 69 M CA -0.554 54.819 55.300 0.121 0.000 1.115 69 M CB 0.377 33.033 32.600 0.093 0.000 1.664 69 M HN 0.781 nan 8.290 nan 0.000 0.459 70 W N 8.924 130.367 121.300 0.239 0.000 2.357 70 W HA 0.211 4.889 4.660 0.030 0.000 0.317 70 W C -0.208 176.395 176.519 0.140 0.000 1.101 70 W CA -0.285 57.222 57.345 0.270 0.000 1.380 70 W CB 0.414 30.009 29.460 0.225 0.000 1.266 70 W HN 0.919 nan 8.180 nan 0.000 0.419 71 K N 1.834 121.994 120.400 -0.399 0.000 2.075 71 K HA -0.302 4.035 4.320 0.028 0.000 0.144 71 K C -0.484 176.053 176.600 -0.104 0.000 1.038 71 K CA 1.488 57.568 56.287 -0.345 0.000 0.321 71 K CB -1.396 30.819 32.500 -0.475 0.000 0.709 71 K HN 0.526 nan 8.250 nan 0.000 0.762 72 L N 0.525 121.710 121.223 -0.063 0.000 2.409 72 L HA 0.468 4.825 4.340 0.028 0.000 0.255 72 L C -2.569 174.252 176.870 -0.082 0.000 1.027 72 L CA -2.207 52.617 54.840 -0.026 0.000 0.834 72 L CB 2.016 44.081 42.059 0.011 0.000 1.426 72 L HN 0.291 nan 8.230 nan 0.000 0.411 73 P HA 0.132 nan 4.420 nan 0.000 0.266 73 P C -0.667 176.294 177.300 -0.564 0.000 1.195 73 P CA 0.186 63.044 63.100 -0.404 0.000 0.768 73 P CB 0.336 31.565 31.700 -0.785 0.000 0.838 74 M N 2.714 122.135 119.600 -0.298 0.000 3.586 74 M HA 0.204 4.701 4.480 0.028 0.000 0.225 74 M C -0.488 175.755 176.300 -0.096 0.000 1.428 74 M CA -0.180 55.037 55.300 -0.137 0.000 1.613 74 M CB -0.861 31.732 32.600 -0.012 0.000 1.063 74 M HN 0.176 nan 8.290 nan 0.000 0.593 75 F N 1.055 121.051 119.950 0.076 0.000 2.578 75 F HA 0.274 4.818 4.527 0.029 0.000 0.376 75 F C 1.602 177.432 175.800 0.051 0.000 1.085 75 F CA 1.069 59.106 58.000 0.061 0.000 1.260 75 F CB -0.043 38.978 39.000 0.035 0.000 1.095 75 F HN 0.785 nan 8.300 nan 0.000 0.573 76 G N 0.961 109.899 108.800 0.230 0.000 2.179 76 G HA2 -0.334 3.643 3.960 0.028 0.000 0.260 76 G HA3 -0.334 3.643 3.960 0.028 0.000 0.260 76 G C 0.349 175.307 174.900 0.096 0.000 0.977 76 G CA -0.216 44.966 45.100 0.138 0.000 0.641 76 G HN 0.972 nan 8.290 nan 0.000 0.533 77 C N 2.068 121.424 119.300 0.092 0.000 2.653 77 C HA 0.612 5.088 4.460 0.028 0.000 0.421 77 C C 1.953 176.977 174.990 0.056 0.000 1.334 77 C CA 1.584 60.643 59.018 0.067 0.000 1.885 77 C CB 0.181 27.958 27.740 0.061 0.000 2.645 77 C HN 0.996 nan 8.230 nan 0.000 0.601 78 T N -0.141 114.440 114.554 0.045 0.000 3.087 78 T HA 0.192 4.559 4.350 0.028 0.000 0.283 78 T C -0.427 174.291 174.700 0.031 0.000 0.956 78 T CA -0.042 62.078 62.100 0.032 0.000 0.894 78 T CB -0.181 68.702 68.868 0.025 0.000 1.160 78 T HN 0.704 nan 8.240 nan 0.000 0.532 79 D N 2.226 122.649 120.400 0.037 0.000 2.349 79 D HA 0.443 5.100 4.640 0.028 0.000 0.232 79 D C -1.931 174.396 176.300 0.045 0.000 1.071 79 D CA -2.547 51.475 54.000 0.037 0.000 0.832 79 D CB 2.196 43.017 40.800 0.035 0.000 1.086 79 D HN -0.124 nan 8.370 nan 0.000 0.504 80 P HA -0.072 nan 4.420 nan 0.000 0.220 80 P C 0.898 178.231 177.300 0.056 0.000 1.148 80 P CA 0.939 64.074 63.100 0.057 0.000 0.803 80 P CB 0.250 31.984 31.700 0.057 0.000 0.782 81 A N -0.285 122.563 122.820 0.046 0.000 1.972 81 A HA -0.257 4.080 4.320 0.028 0.000 0.219 81 A C 2.197 179.808 177.584 0.046 0.000 1.169 81 A CA 1.462 53.524 52.037 0.042 0.000 0.635 81 A CB -1.127 17.893 19.000 0.034 0.000 0.810 81 A HN 0.210 nan 8.150 nan 0.000 0.446 82 Q N -0.421 119.409 119.800 0.050 0.000 2.050 82 Q HA -0.140 4.217 4.340 0.028 0.000 0.202 82 Q C 2.164 178.204 176.000 0.067 0.000 0.980 82 Q CA 1.835 57.672 55.803 0.057 0.000 0.840 82 Q CB -0.454 28.319 28.738 0.058 0.000 0.898 82 Q HN 0.511 nan 8.270 nan 0.000 0.424 83 V N 1.321 121.275 119.914 0.067 0.000 2.295 83 V HA -0.261 3.876 4.120 0.028 0.000 0.246 83 V C 2.242 178.369 176.094 0.055 0.000 1.049 83 V CA 1.635 63.977 62.300 0.070 0.000 1.024 83 V CB -0.647 31.221 31.823 0.075 0.000 0.648 83 V HN 0.337 nan 8.190 nan 0.000 0.447 84 L N 0.128 121.382 121.223 0.052 0.000 2.131 84 L HA -0.160 4.196 4.340 0.028 0.000 0.210 84 L C 2.418 179.298 176.870 0.015 0.000 1.092 84 L CA 1.458 56.320 54.840 0.037 0.000 0.759 84 L CB -0.725 41.360 42.059 0.044 0.000 0.903 84 L HN 0.419 nan 8.230 nan 0.000 0.435 85 N N -0.421 118.295 118.700 0.028 0.000 2.300 85 N HA -0.131 4.626 4.740 0.028 0.000 0.179 85 N C 1.713 177.240 175.510 0.029 0.000 1.016 85 N CA 0.809 53.873 53.050 0.024 0.000 0.876 85 N CB 0.143 38.652 38.487 0.037 0.000 0.979 85 N HN 0.333 nan 8.380 nan 0.000 0.432 86 E N 1.181 121.418 120.200 0.063 0.000 2.150 86 E HA -0.115 4.252 4.350 0.028 0.000 0.193 86 E C 1.994 178.536 176.600 -0.098 0.000 0.985 86 E CA 0.266 56.739 56.400 0.121 0.000 0.814 86 E CB -0.253 29.590 29.700 0.238 0.000 0.752 86 E HN 0.223 nan 8.360 nan 0.000 0.466 87 L N 1.801 122.959 121.223 -0.109 0.000 2.017 87 L HA -0.162 4.195 4.340 0.028 0.000 0.208 87 L C 1.950 178.666 176.870 -0.256 0.000 1.073 87 L CA 1.827 56.548 54.840 -0.198 0.000 0.745 87 L CB -0.382 41.624 42.059 -0.087 0.000 0.894 87 L HN -0.082 nan 8.230 nan 0.000 0.432 88 E N -0.159 119.944 120.200 -0.162 0.000 2.077 88 E HA -0.276 4.091 4.350 0.028 0.000 0.193 88 E C 2.096 178.574 176.600 -0.204 0.000 0.989 88 E CA 1.426 57.726 56.400 -0.166 0.000 0.800 88 E CB -0.182 29.466 29.700 -0.087 0.000 0.746 88 E HN 0.716 nan 8.360 nan 0.000 0.452 89 E N 0.174 120.281 120.200 -0.155 0.000 2.077 89 E HA -0.178 4.189 4.350 0.028 0.000 0.193 89 E C 2.215 178.597 176.600 -0.363 0.000 0.989 89 E CA 1.239 57.578 56.400 -0.103 0.000 0.800 89 E CB -0.129 29.653 29.700 0.138 0.000 0.746 89 E HN 0.212 nan 8.360 nan 0.000 0.452 90 C N 0.845 119.657 119.300 -0.814 0.000 2.446 90 C HA -0.050 4.427 4.460 0.028 0.000 0.277 90 C C 2.495 177.058 174.990 -0.713 0.000 1.275 90 C CA 1.147 59.342 59.018 -1.372 0.000 1.727 90 C CB -0.736 26.040 27.740 -1.607 0.000 2.010 90 C HN 0.396 nan 8.230 nan 0.000 0.486 91 K N 0.804 120.851 120.400 -0.588 0.000 2.057 91 K HA -0.186 4.151 4.320 0.028 0.000 0.207 91 K C 2.035 178.378 176.600 -0.429 0.000 1.049 91 K CA 2.074 57.992 56.287 -0.615 0.000 0.931 91 K CB -0.086 32.018 32.500 -0.659 0.000 0.714 91 K HN 0.652 nan 8.250 nan 0.000 0.440 92 K N 0.897 121.108 120.400 -0.315 0.000 2.148 92 K HA -0.136 4.201 4.320 0.028 0.000 0.204 92 K C 1.740 178.209 176.600 -0.218 0.000 1.050 92 K CA 1.613 57.770 56.287 -0.216 0.000 0.942 92 K CB -0.127 32.286 32.500 -0.145 0.000 0.724 92 K HN 0.120 nan 8.250 nan 0.000 0.446 93 E N -0.904 119.148 120.200 -0.246 0.000 2.230 93 E HA -0.009 4.357 4.350 0.028 0.000 0.192 93 E C -0.398 175.852 176.600 -0.584 0.000 0.987 93 E CA 0.405 56.622 56.400 -0.305 0.000 0.841 93 E CB 0.288 29.925 29.700 -0.105 0.000 0.783 93 E HN 0.429 nan 8.360 nan 0.000 0.481 94 Y N -0.281 119.829 120.300 -0.317 0.000 2.535 94 Y HA 0.235 4.802 4.550 0.027 0.000 0.351 94 Y C -2.025 173.732 175.900 -0.238 0.000 1.050 94 Y CA -1.764 56.173 58.100 -0.270 0.000 1.168 94 Y CB 1.572 39.800 38.460 -0.387 0.000 1.116 94 Y HN 0.091 nan 8.280 nan 0.000 0.654 95 P HA -0.094 nan 4.420 nan 0.000 0.233 95 P C 0.432 177.809 177.300 0.128 0.000 1.167 95 P CA 1.148 64.220 63.100 -0.046 0.000 0.770 95 P CB 0.444 32.108 31.700 -0.060 0.000 0.837 96 N N -0.399 118.347 118.700 0.076 0.000 2.280 96 N HA 0.144 4.901 4.740 0.028 0.000 0.192 96 N C 0.344 175.859 175.510 0.009 0.000 1.109 96 N CA -0.220 52.857 53.050 0.045 0.000 0.855 96 N CB 0.198 38.709 38.487 0.039 0.000 0.974 96 N HN -0.038 nan 8.380 nan 0.000 0.482 97 A N 0.335 123.202 122.820 0.077 0.000 2.299 97 A HA 0.688 5.025 4.320 0.028 0.000 0.332 97 A C -0.940 176.613 177.584 -0.051 0.000 1.131 97 A CA -0.633 51.416 52.037 0.019 0.000 0.844 97 A CB 0.648 19.722 19.000 0.124 0.000 1.251 97 A HN 0.098 nan 8.150 nan 0.000 0.486 98 F N 0.100 119.951 119.950 -0.166 0.000 2.384 98 F HA 0.578 5.121 4.527 0.026 0.000 0.338 98 F C 0.231 176.032 175.800 0.002 0.000 1.103 98 F CA 0.169 58.075 58.000 -0.157 0.000 1.157 98 F CB 1.218 40.011 39.000 -0.344 0.000 1.167 98 F HN 0.231 nan 8.300 nan 0.000 0.529 99 I N 3.842 124.628 120.570 0.360 0.000 2.478 99 I HA 0.434 4.621 4.170 0.028 0.000 0.287 99 I C -0.728 175.556 176.117 0.278 0.000 1.042 99 I CA -0.835 60.656 61.300 0.319 0.000 1.067 99 I CB 1.976 40.065 38.000 0.150 0.000 1.233 99 I HN 0.596 nan 8.210 nan 0.000 0.431 100 R N 6.278 126.936 120.500 0.263 0.000 2.803 100 R HA 0.822 5.179 4.340 0.028 0.000 0.276 100 R C -1.481 174.714 176.300 -0.176 0.000 0.978 100 R CA -0.848 55.243 56.100 -0.015 0.000 0.939 100 R CB 2.177 32.415 30.300 -0.103 0.000 1.179 100 R HN 0.474 nan 8.270 nan 0.000 0.472 101 I N 3.659 123.934 120.570 -0.491 0.000 2.377 101 I HA 0.405 4.592 4.170 0.028 0.000 0.293 101 I C 0.167 175.989 176.117 -0.491 0.000 0.987 101 I CA -1.126 59.874 61.300 -0.499 0.000 1.185 101 I CB 1.694 39.288 38.000 -0.677 0.000 1.341 101 I HN 0.627 nan 8.210 nan 0.000 0.455 102 I N 1.984 122.360 120.570 -0.323 0.000 2.846 102 I HA 0.928 5.114 4.170 0.028 0.000 0.307 102 I C -0.331 175.591 176.117 -0.326 0.000 1.053 102 I CA -0.715 60.372 61.300 -0.355 0.000 1.050 102 I CB 2.332 40.046 38.000 -0.476 0.000 1.239 102 I HN 0.560 nan 8.210 nan 0.000 0.439 103 G N 3.902 112.509 108.800 -0.321 0.000 2.702 103 G HA2 0.639 4.616 3.960 0.028 0.000 0.295 103 G HA3 0.639 4.616 3.960 0.028 0.000 0.295 103 G C -1.444 173.274 174.900 -0.303 0.000 1.446 103 G CA -0.371 44.629 45.100 -0.167 0.000 0.983 103 G HN 0.432 nan 8.290 nan 0.000 0.520 104 F N 1.470 121.405 119.950 -0.026 0.000 2.396 104 F HA 0.339 4.883 4.527 0.030 0.000 0.343 104 F C 0.435 176.194 175.800 -0.068 0.000 1.104 104 F CA -0.795 57.164 58.000 -0.068 0.000 1.161 104 F CB 1.969 40.980 39.000 0.020 0.000 1.146 104 F HN 0.287 nan 8.300 nan 0.000 0.522 105 D N 1.310 121.718 120.400 0.013 0.000 2.454 105 D HA 0.119 4.776 4.640 0.028 0.000 0.225 105 D C 0.880 177.261 176.300 0.135 0.000 1.081 105 D CA -0.171 53.854 54.000 0.042 0.000 0.864 105 D CB 1.203 41.893 40.800 -0.183 0.000 1.040 105 D HN 0.515 nan 8.370 nan 0.000 0.517 106 S N 3.504 119.315 115.700 0.186 0.000 2.423 106 S HA -0.161 4.326 4.470 0.028 0.000 0.231 106 S C 1.405 176.054 174.600 0.082 0.000 1.014 106 S CA 0.465 58.735 58.200 0.117 0.000 0.965 106 S CB -0.109 63.161 63.200 0.117 0.000 0.785 106 S HN 0.467 nan 8.310 nan 0.000 0.495 107 N N 2.174 120.935 118.700 0.102 0.000 2.120 107 N HA -0.047 4.710 4.740 0.028 0.000 0.188 107 N C 1.844 177.388 175.510 0.057 0.000 1.024 107 N CA 1.322 54.418 53.050 0.076 0.000 0.852 107 N CB -0.274 38.268 38.487 0.092 0.000 1.003 107 N HN 0.537 nan 8.380 nan 0.000 0.424 108 R N 0.524 121.059 120.500 0.059 0.000 2.265 108 R HA 0.094 4.450 4.340 0.028 0.000 0.194 108 R C -0.077 176.240 176.300 0.028 0.000 0.931 108 R CA -0.044 56.078 56.100 0.036 0.000 1.032 108 R CB 0.289 30.605 30.300 0.026 0.000 0.980 108 R HN 0.224 nan 8.270 nan 0.000 0.497 109 E N 0.769 120.993 120.200 0.040 0.000 2.287 109 E HA -0.148 4.219 4.350 0.028 0.000 0.229 109 E C -1.262 175.369 176.600 0.051 0.000 1.194 109 E CA 0.327 56.755 56.400 0.047 0.000 0.704 109 E CB -0.832 28.883 29.700 0.026 0.000 1.216 109 E HN 0.205 nan 8.360 nan 0.000 0.381 110 V N -1.458 118.476 119.914 0.033 0.000 2.841 110 V HA 0.505 4.642 4.120 0.028 0.000 0.310 110 V C -0.119 175.932 176.094 -0.073 0.000 1.090 110 V CA -1.040 61.253 62.300 -0.013 0.000 0.930 110 V CB 1.920 33.706 31.823 -0.062 0.000 1.014 110 V HN 0.176 nan 8.190 nan 0.000 0.425 111 Q N 1.944 121.681 119.800 -0.104 0.000 2.296 111 Q HA 0.296 4.653 4.340 0.028 0.000 0.263 111 Q C 0.230 176.028 176.000 -0.337 0.000 1.026 111 Q CA -0.288 55.359 55.803 -0.260 0.000 0.912 111 Q CB 1.292 29.854 28.738 -0.293 0.000 1.198 111 Q HN 0.945 nan 8.270 nan 0.000 0.407 112 C N 3.394 122.356 119.300 -0.564 0.000 2.696 112 C HA 0.261 4.738 4.460 0.028 0.000 0.264 112 C C 0.459 175.209 174.990 -0.401 0.000 1.288 112 C CA -0.120 58.484 59.018 -0.691 0.000 1.717 112 C CB -0.147 26.630 27.740 -1.605 0.000 1.893 112 C HN 0.638 nan 8.230 nan 0.000 0.577 113 I N -0.050 120.369 120.570 -0.253 0.000 2.686 113 I HA 0.450 4.637 4.170 0.028 0.000 0.295 113 I C -0.449 175.636 176.117 -0.053 0.000 1.114 113 I CA 0.197 61.506 61.300 0.016 0.000 1.038 113 I CB 1.681 39.798 38.000 0.195 0.000 1.238 113 I HN -0.071 nan 8.210 nan 0.000 0.420 114 S N 6.354 122.087 115.700 0.056 0.000 2.511 114 S HA 0.682 5.169 4.470 0.028 0.000 0.283 114 S C -1.466 173.192 174.600 0.096 0.000 1.078 114 S CA -0.500 57.660 58.200 -0.066 0.000 0.994 114 S CB 0.364 63.475 63.200 -0.148 0.000 1.171 114 S HN 0.489 nan 8.310 nan 0.000 0.444 115 F N 2.400 122.332 119.950 -0.030 0.000 2.641 115 F HA 0.732 5.278 4.527 0.032 0.000 0.308 115 F C -1.196 174.619 175.800 0.025 0.000 1.105 115 F CA -1.318 56.688 58.000 0.010 0.000 0.964 115 F CB 0.474 39.496 39.000 0.036 0.000 1.294 115 F HN 0.333 nan 8.300 nan 0.000 0.442 116 I N 2.927 123.621 120.570 0.207 0.000 2.533 116 I HA 0.482 4.669 4.170 0.028 0.000 0.284 116 I C 0.754 176.996 176.117 0.209 0.000 1.109 116 I CA 0.372 61.751 61.300 0.131 0.000 1.412 116 I CB 1.296 39.332 38.000 0.061 0.000 1.396 116 I HN 0.880 nan 8.210 nan 0.000 0.543 117 A N 6.668 129.568 122.820 0.134 0.000 2.259 117 A HA 0.206 4.543 4.320 0.028 0.000 0.213 117 A C -0.105 177.595 177.584 0.193 0.000 1.209 117 A CA 0.205 52.357 52.037 0.191 0.000 0.910 117 A CB 0.069 19.137 19.000 0.113 0.000 0.946 117 A HN 0.640 nan 8.150 nan 0.000 0.497 118 Y N -0.334 119.970 120.300 0.007 0.000 2.519 118 Y HA 0.581 5.148 4.550 0.029 0.000 0.336 118 Y C -1.398 174.451 175.900 -0.085 0.000 1.089 118 Y CA -0.981 57.093 58.100 -0.043 0.000 1.025 118 Y CB 1.253 39.673 38.460 -0.067 0.000 1.318 118 Y HN -0.028 nan 8.280 nan 0.000 0.452 119 K N 7.394 127.204 120.400 -0.984 0.000 2.443 119 K HA 0.466 4.803 4.320 0.028 0.000 0.252 119 K C -2.792 173.135 176.600 -1.121 0.000 0.933 119 K CA -2.078 53.684 56.287 -0.875 0.000 0.792 119 K CB 2.282 34.496 32.500 -0.477 0.000 1.185 119 K HN 0.380 nan 8.250 nan 0.000 0.425 120 P HA 0.011 nan 4.420 nan 0.000 0.273 120 P C -0.697 176.486 177.300 -0.194 0.000 1.250 120 P CA -0.411 62.419 63.100 -0.450 0.000 0.793 120 P CB 0.500 31.984 31.700 -0.360 0.000 1.011 121 A N 0.194 122.962 122.820 -0.087 0.000 2.540 121 A HA 0.395 4.732 4.320 0.028 0.000 0.239 121 A C 1.396 178.960 177.584 -0.034 0.000 1.061 121 A CA 0.865 52.873 52.037 -0.048 0.000 0.758 121 A CB -1.544 17.436 19.000 -0.032 0.000 0.991 121 A HN 0.920 nan 8.150 nan 0.000 0.502 122 G N 0.246 108.990 108.800 -0.093 0.000 2.179 122 G HA2 -0.180 3.797 3.960 0.028 0.000 0.220 122 G HA3 -0.180 3.797 3.960 0.028 0.000 0.220 122 G C -0.126 174.498 174.900 -0.459 0.000 0.990 122 G CA 0.488 45.434 45.100 -0.256 0.000 0.646 122 G HN 0.952 nan 8.290 nan 0.000 0.517 123 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 123 Y HA 0.000 4.566 4.550 0.026 0.000 0.201 123 Y CA 0.000 58.150 58.100 0.084 0.000 1.940 123 Y CB 0.000 38.558 38.460 0.164 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758