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 1upm_1_W 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Q N 2.323 122.159 119.800 0.060 0.000 2.245 2 Q HA 0.745 5.085 4.340 0.000 0.000 0.256 2 Q C -1.368 174.698 176.000 0.109 0.000 0.942 2 Q CA -0.665 55.187 55.803 0.081 0.000 0.896 2 Q CB 2.361 31.161 28.738 0.103 0.000 1.272 2 Q HN 0.618 nan 8.270 nan 0.000 0.442 3 V N 3.553 123.528 119.914 0.102 0.000 2.394 3 V HA 0.179 4.299 4.120 0.000 0.000 0.282 3 V C -0.521 175.682 176.094 0.181 0.000 1.031 3 V CA -0.711 61.662 62.300 0.121 0.000 0.881 3 V CB 0.992 32.855 31.823 0.066 0.000 0.982 3 V HN 0.777 nan 8.190 nan 0.000 0.451 4 W N 7.276 128.582 121.300 0.010 0.000 2.368 4 W HA 0.248 4.908 4.660 0.000 0.000 0.316 4 W C -2.094 174.430 176.519 0.007 0.000 1.375 4 W CA -1.444 55.910 57.345 0.015 0.000 1.261 4 W CB 1.160 30.636 29.460 0.026 0.000 1.298 4 W HN 0.469 nan 8.180 nan 0.000 0.539 5 P HA 0.002 nan 4.420 nan 0.000 0.271 5 P C 0.162 177.283 177.300 -0.299 0.000 1.238 5 P CA 0.174 63.057 63.100 -0.363 0.000 0.794 5 P CB 1.068 32.494 31.700 -0.456 0.000 0.959 6 I N -1.193 119.269 120.570 -0.180 0.000 4.530 6 I HA 0.182 4.352 4.170 0.000 0.000 0.318 6 I C -0.009 176.043 176.117 -0.107 0.000 1.257 6 I CA 0.368 61.608 61.300 -0.100 0.000 1.301 6 I CB 0.442 38.410 38.000 -0.053 0.000 1.297 6 I HN 0.102 nan 8.210 nan 0.000 0.451 7 L N 1.072 122.221 121.223 -0.124 0.000 2.317 7 L HA 0.390 4.730 4.340 0.000 0.000 0.281 7 L C -0.213 176.583 176.870 -0.122 0.000 1.024 7 L CA -0.589 54.188 54.840 -0.105 0.000 0.810 7 L CB 1.091 43.099 42.059 -0.086 0.000 1.240 7 L HN 0.218 nan 8.230 nan 0.000 0.427 8 N N 2.487 121.122 118.700 -0.109 0.000 2.714 8 N HA -0.221 4.519 4.740 0.000 0.000 0.253 8 N C -0.357 175.083 175.510 -0.116 0.000 1.024 8 N CA 0.185 53.173 53.050 -0.103 0.000 0.726 8 N CB -0.802 37.625 38.487 -0.100 0.000 0.908 8 N HN 0.389 nan 8.380 nan 0.000 0.542 9 L N -0.412 120.726 121.223 -0.142 0.000 3.288 9 L HA 0.213 4.553 4.340 0.000 0.000 0.293 9 L C -0.108 176.665 176.870 -0.161 0.000 1.294 9 L CA -0.216 54.528 54.840 -0.161 0.000 1.006 9 L CB 0.434 42.350 42.059 -0.237 0.000 1.407 9 L HN 0.032 nan 8.230 nan 0.000 0.592 10 K N 1.386 121.663 120.400 -0.205 0.000 2.489 10 K HA 0.180 4.500 4.320 0.000 0.000 0.278 10 K C -0.034 176.329 176.600 -0.396 0.000 1.000 10 K CA 0.206 56.256 56.287 -0.395 0.000 1.012 10 K CB 0.654 32.788 32.500 -0.611 0.000 0.903 10 K HN 0.003 nan 8.250 nan 0.000 0.485 11 K N 1.782 121.908 120.400 -0.457 0.000 2.352 11 K HA 0.354 4.674 4.320 0.000 0.000 0.240 11 K C -0.210 176.113 176.600 -0.462 0.000 1.017 11 K CA -0.684 55.378 56.287 -0.376 0.000 0.851 11 K CB 1.064 33.449 32.500 -0.191 0.000 1.261 11 K HN 0.450 nan 8.250 nan 0.000 0.451 12 Y N 0.579 120.964 120.300 0.141 0.000 2.712 12 Y HA 0.139 4.689 4.550 0.000 0.000 0.250 12 Y C 0.144 176.100 175.900 0.092 0.000 1.101 12 Y CA -0.387 57.794 58.100 0.134 0.000 1.118 12 Y CB 0.621 39.166 38.460 0.143 0.000 1.203 12 Y HN 0.556 nan 8.280 nan 0.000 0.587 13 E N -0.873 119.436 120.200 0.180 0.000 3.335 13 E HA -0.195 4.155 4.350 0.000 0.000 0.245 13 E C -0.232 176.464 176.600 0.161 0.000 1.424 13 E CA 1.085 57.561 56.400 0.126 0.000 2.044 13 E CB -0.934 28.790 29.700 0.040 0.000 2.060 13 E HN 0.265 nan 8.360 nan 0.000 0.514 14 T N 1.885 116.506 114.554 0.112 0.000 2.866 14 T HA 0.278 4.628 4.350 0.000 0.000 0.293 14 T C 1.475 176.260 174.700 0.141 0.000 1.005 14 T CA 1.253 63.418 62.100 0.107 0.000 1.162 14 T CB -0.210 68.701 68.868 0.072 0.000 0.968 14 T HN 0.434 nan 8.240 nan 0.000 0.530 15 L N 1.458 122.756 121.223 0.125 0.000 3.853 15 L HA -0.249 4.091 4.340 0.000 0.000 0.416 15 L C 1.965 178.930 176.870 0.158 0.000 0.766 15 L CA 0.914 55.814 54.840 0.099 0.000 2.383 15 L CB -2.138 39.932 42.059 0.019 0.000 1.276 15 L HN 0.753 nan 8.230 nan 0.000 0.597 16 S N -1.471 114.364 115.700 0.224 0.000 2.561 16 S HA 0.018 4.488 4.470 0.000 0.000 0.225 16 S C 1.195 175.859 174.600 0.106 0.000 0.977 16 S CA 0.726 59.050 58.200 0.208 0.000 0.926 16 S CB -0.289 63.080 63.200 0.282 0.000 0.769 16 S HN 0.557 nan 8.310 nan 0.000 0.533 17 Y N 1.622 121.995 120.300 0.121 0.000 2.490 17 Y HA 0.456 5.006 4.550 0.000 0.000 0.281 17 Y C 0.858 176.816 175.900 0.096 0.000 1.174 17 Y CA -0.410 57.761 58.100 0.119 0.000 1.295 17 Y CB -0.195 38.307 38.460 0.070 0.000 1.062 17 Y HN 0.230 nan 8.280 nan 0.000 0.522 18 L N 0.211 121.540 121.223 0.177 0.000 2.448 18 L HA 0.383 4.723 4.340 0.000 0.000 0.258 18 L C -1.885 175.038 176.870 0.089 0.000 1.104 18 L CA -2.332 52.575 54.840 0.112 0.000 0.800 18 L CB 0.081 42.180 42.059 0.067 0.000 1.241 18 L HN -0.126 nan 8.230 nan 0.000 0.472 19 P HA 0.140 nan 4.420 nan 0.000 0.269 19 P C -2.499 174.829 177.300 0.046 0.000 1.215 19 P CA -0.870 62.261 63.100 0.053 0.000 0.780 19 P CB -0.503 31.221 31.700 0.041 0.000 0.898 20 P HA 0.013 nan 4.420 nan 0.000 0.261 20 P C -0.266 177.054 177.300 0.033 0.000 1.183 20 P CA 0.314 63.439 63.100 0.041 0.000 0.761 20 P CB 0.099 31.819 31.700 0.034 0.000 0.785 21 L N 2.655 123.899 121.223 0.035 0.000 2.601 21 L HA 0.013 4.354 4.340 0.000 0.000 0.277 21 L C 1.552 178.441 176.870 0.030 0.000 1.219 21 L CA 0.072 54.926 54.840 0.022 0.000 0.915 21 L CB -0.563 41.512 42.059 0.025 0.000 1.160 21 L HN 0.493 nan 8.230 nan 0.000 0.494 22 T N -1.444 113.122 114.554 0.020 0.000 2.726 22 T HA 0.067 4.417 4.350 0.000 0.000 0.294 22 T C 1.453 176.171 174.700 0.030 0.000 1.013 22 T CA -0.171 61.943 62.100 0.023 0.000 0.996 22 T CB 0.941 69.819 68.868 0.016 0.000 1.016 22 T HN 0.772 nan 8.240 nan 0.000 0.529 23 T N -1.276 113.298 114.554 0.032 0.000 2.788 23 T HA -0.146 4.204 4.350 0.000 0.000 0.268 23 T C 1.450 176.170 174.700 0.033 0.000 1.044 23 T CA 1.389 63.512 62.100 0.037 0.000 1.139 23 T CB -0.630 68.258 68.868 0.033 0.000 0.867 23 T HN 0.640 nan 8.240 nan 0.000 0.454 24 D N 1.479 121.893 120.400 0.023 0.000 2.144 24 D HA -0.085 4.555 4.640 0.000 0.000 0.199 24 D C 2.444 178.751 176.300 0.012 0.000 0.984 24 D CA 1.117 55.128 54.000 0.018 0.000 0.834 24 D CB -0.176 40.632 40.800 0.013 0.000 0.955 24 D HN 0.591 nan 8.370 nan 0.000 0.465 25 Q N 0.059 119.861 119.800 0.003 0.000 2.079 25 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 25 Q C 2.281 178.263 176.000 -0.030 0.000 0.974 25 Q CA 0.518 56.308 55.803 -0.022 0.000 0.840 25 Q CB -0.081 28.639 28.738 -0.030 0.000 0.898 25 Q HN 0.166 nan 8.270 nan 0.000 0.430 26 L N 0.976 122.205 121.223 0.010 0.000 2.012 26 L HA -0.162 4.178 4.340 0.000 0.000 0.210 26 L C 2.215 179.135 176.870 0.084 0.000 1.073 26 L CA 2.182 57.058 54.840 0.060 0.000 0.748 26 L CB -0.902 41.230 42.059 0.121 0.000 0.891 26 L HN 0.136 nan 8.230 nan 0.000 0.431 27 A N -0.240 122.620 122.820 0.067 0.000 1.917 27 A HA -0.273 4.047 4.320 0.000 0.000 0.219 27 A C 2.432 180.056 177.584 0.067 0.000 1.182 27 A CA 2.187 54.266 52.037 0.069 0.000 0.633 27 A CB -0.651 18.378 19.000 0.049 0.000 0.819 27 A HN 0.569 nan 8.150 nan 0.000 0.448 28 R N -1.177 119.346 120.500 0.039 0.000 2.148 28 R HA -0.079 4.261 4.340 0.000 0.000 0.223 28 R C 2.275 178.612 176.300 0.062 0.000 1.088 28 R CA 1.103 57.227 56.100 0.039 0.000 0.985 28 R CB -0.201 30.102 30.300 0.005 0.000 0.880 28 R HN 0.535 nan 8.270 nan 0.000 0.451 29 Q N 0.270 120.080 119.800 0.017 0.000 2.079 29 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 29 Q C 2.322 178.465 176.000 0.238 0.000 0.974 29 Q CA 1.171 56.991 55.803 0.029 0.000 0.840 29 Q CB -0.306 28.221 28.738 -0.353 0.000 0.898 29 Q HN 0.184 nan 8.270 nan 0.000 0.430 30 V N 1.979 122.033 119.914 0.233 0.000 2.295 30 V HA -0.243 3.877 4.120 0.000 0.000 0.246 30 V C 1.811 178.004 176.094 0.165 0.000 1.049 30 V CA 1.995 64.430 62.300 0.225 0.000 1.024 30 V CB -0.642 31.289 31.823 0.180 0.000 0.648 30 V HN 0.240 nan 8.190 nan 0.000 0.447 31 D N -0.705 119.774 120.400 0.132 0.000 2.104 31 D HA -0.236 4.404 4.640 0.000 0.000 0.194 31 D C 1.973 178.336 176.300 0.105 0.000 0.994 31 D CA 1.899 55.957 54.000 0.097 0.000 0.830 31 D CB -0.419 40.429 40.800 0.079 0.000 0.959 31 D HN 0.591 nan 8.370 nan 0.000 0.452 32 Y N 1.703 122.024 120.300 0.035 0.000 2.165 32 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 32 Y C 2.110 178.034 175.900 0.041 0.000 1.155 32 Y CA 1.227 59.343 58.100 0.027 0.000 1.164 32 Y CB -0.416 38.074 38.460 0.051 0.000 0.978 32 Y HN -0.013 nan 8.280 nan 0.000 0.513 33 L N -0.125 121.132 121.223 0.057 0.000 2.017 33 L HA -0.147 4.193 4.340 0.000 0.000 0.208 33 L C 1.924 178.765 176.870 -0.048 0.000 1.073 33 L CA 1.722 56.620 54.840 0.096 0.000 0.745 33 L CB -1.524 40.712 42.059 0.294 0.000 0.894 33 L HN 0.279 nan 8.230 nan 0.000 0.432 34 L N 0.670 121.887 121.223 -0.011 0.000 2.046 34 L HA -0.159 4.181 4.340 0.000 0.000 0.208 34 L C 2.412 179.195 176.870 -0.145 0.000 1.077 34 L CA 1.463 56.278 54.840 -0.043 0.000 0.747 34 L CB -1.803 40.262 42.059 0.010 0.000 0.896 34 L HN 0.429 nan 8.230 nan 0.000 0.432 35 N N -0.227 118.364 118.700 -0.181 0.000 2.381 35 N HA -0.113 4.627 4.740 0.000 0.000 0.182 35 N C 1.237 176.522 175.510 -0.375 0.000 1.025 35 N CA 0.668 53.592 53.050 -0.210 0.000 0.888 35 N CB -0.281 38.122 38.487 -0.139 0.000 0.965 35 N HN 0.464 nan 8.380 nan 0.000 0.438 36 N N 1.074 119.375 118.700 -0.664 0.000 2.398 36 N HA 0.040 4.780 4.740 0.000 0.000 0.188 36 N C -0.381 174.569 175.510 -0.933 0.000 1.122 36 N CA 0.139 52.566 53.050 -1.038 0.000 0.866 36 N CB 0.398 37.605 38.487 -2.133 0.000 0.970 36 N HN 0.180 nan 8.380 nan 0.000 0.462 37 K N -0.011 120.090 120.400 -0.498 0.000 3.161 37 K HA -0.131 4.189 4.320 0.000 0.000 0.270 37 K C -0.952 175.600 176.600 -0.079 0.000 1.115 37 K CA 0.458 56.610 56.287 -0.225 0.000 0.789 37 K CB -1.101 31.303 32.500 -0.159 0.000 1.256 37 K HN 0.236 nan 8.250 nan 0.000 0.492 38 W N 0.326 121.621 121.300 -0.007 0.000 2.448 38 W HA 0.388 5.049 4.660 0.000 0.000 0.339 38 W C 0.618 177.169 176.519 0.053 0.000 1.124 38 W CA -0.995 56.367 57.345 0.027 0.000 1.262 38 W CB 0.632 30.086 29.460 -0.009 0.000 1.251 38 W HN -0.230 nan 8.180 nan 0.000 0.597 39 V N 4.960 125.076 119.914 0.336 0.000 2.432 39 V HA 0.150 4.270 4.120 0.000 0.000 0.271 39 V C -1.712 174.488 176.094 0.177 0.000 1.046 39 V CA -1.775 60.647 62.300 0.203 0.000 0.945 39 V CB 0.624 32.534 31.823 0.146 0.000 0.992 39 V HN 0.201 nan 8.190 nan 0.000 0.471 40 P HA 0.288 nan 4.420 nan 0.000 0.275 40 P C -0.666 176.665 177.300 0.050 0.000 1.227 40 P CA -0.256 62.883 63.100 0.064 0.000 0.781 40 P CB 1.230 32.970 31.700 0.067 0.000 0.906 41 C N 3.905 123.224 119.300 0.033 0.000 2.880 41 C HA 0.605 5.065 4.460 0.000 0.000 0.320 41 C C -1.182 173.845 174.990 0.062 0.000 1.176 41 C CA -0.515 58.555 59.018 0.087 0.000 1.390 41 C CB 0.628 28.493 27.740 0.209 0.000 1.846 41 C HN 0.412 nan 8.230 nan 0.000 0.478 42 L N 3.995 125.309 121.223 0.152 0.000 2.334 42 L HA 0.677 5.018 4.340 0.000 0.000 0.275 42 L C 0.115 177.138 176.870 0.255 0.000 1.036 42 L CA 0.471 55.401 54.840 0.150 0.000 0.807 42 L CB 1.393 43.530 42.059 0.130 0.000 1.231 42 L HN 0.670 nan 8.230 nan 0.000 0.438 43 E N 2.003 122.349 120.200 0.243 0.000 2.340 43 E HA 0.635 4.985 4.350 0.000 0.000 0.273 43 E C -1.574 175.305 176.600 0.465 0.000 0.891 43 E CA -0.612 55.979 56.400 0.319 0.000 0.757 43 E CB 2.692 32.529 29.700 0.229 0.000 1.231 43 E HN 0.361 nan 8.360 nan 0.000 0.439 44 F N -0.196 119.890 119.950 0.225 0.000 2.643 44 F HA 0.825 5.352 4.527 0.000 0.000 0.314 44 F C -1.101 174.532 175.800 -0.279 0.000 1.096 44 F CA -1.017 56.975 58.000 -0.014 0.000 0.953 44 F CB 1.807 40.694 39.000 -0.189 0.000 1.345 44 F HN 0.292 nan 8.300 nan 0.000 0.468 45 E N -0.146 119.770 120.200 -0.473 0.000 2.397 45 E HA 0.353 4.703 4.350 0.000 0.000 0.293 45 E C -0.661 175.724 176.600 -0.358 0.000 0.930 45 E CA -0.053 55.913 56.400 -0.723 0.000 0.793 45 E CB 1.733 30.409 29.700 -1.707 0.000 1.259 45 E HN 0.792 nan 8.360 nan 0.000 0.406 46 T N 0.542 114.984 114.554 -0.187 0.000 3.000 46 T HA 0.184 4.534 4.350 0.000 0.000 0.248 46 T C 0.673 175.313 174.700 -0.100 0.000 1.034 46 T CA 0.395 62.449 62.100 -0.078 0.000 1.060 46 T CB 0.092 68.979 68.868 0.032 0.000 0.983 46 T HN 0.264 nan 8.240 nan 0.000 0.482 47 D N 1.013 121.326 120.400 -0.146 0.000 2.566 47 D HA 0.133 4.773 4.640 0.000 0.000 0.253 47 D C 0.057 176.138 176.300 -0.364 0.000 0.992 47 D CA 0.791 54.659 54.000 -0.221 0.000 0.940 47 D CB 0.041 40.721 40.800 -0.200 0.000 1.095 47 D HN 0.489 nan 8.370 nan 0.000 0.480 48 H N -0.393 118.621 119.070 -0.094 0.000 2.539 48 H HA 0.413 4.969 4.556 0.000 0.000 0.247 48 H C 1.255 176.493 175.328 -0.150 0.000 1.363 48 H CA -0.311 55.693 56.048 -0.073 0.000 1.371 48 H CB 1.253 31.039 29.762 0.041 0.000 1.438 48 H HN 0.027 nan 8.280 nan 0.000 0.523 49 G N 1.995 110.639 108.800 -0.260 0.000 2.432 49 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 49 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 49 G C 0.092 174.417 174.900 -0.958 0.000 1.135 49 G CA 0.648 45.245 45.100 -0.837 0.000 0.767 49 G HN 0.276 nan 8.290 nan 0.000 0.550 50 F N -1.940 118.055 119.950 0.075 0.000 2.594 50 F HA 0.613 5.140 4.527 0.000 0.000 0.335 50 F C 0.265 176.211 175.800 0.243 0.000 1.058 50 F CA -1.315 56.750 58.000 0.109 0.000 0.981 50 F CB 1.428 40.448 39.000 0.034 0.000 1.289 50 F HN -0.212 nan 8.300 nan 0.000 0.490 51 V N 1.707 121.835 119.914 0.356 0.000 2.881 51 V HA 0.290 4.410 4.120 0.000 0.000 0.303 51 V C -0.901 175.410 176.094 0.361 0.000 1.070 51 V CA 0.079 62.533 62.300 0.257 0.000 1.074 51 V CB 0.946 32.792 31.823 0.039 0.000 1.012 51 V HN 0.709 nan 8.190 nan 0.000 0.482 52 Y N 2.890 123.268 120.300 0.130 0.000 2.764 52 Y HA 0.726 5.276 4.550 0.000 0.000 0.331 52 Y C -0.684 175.302 175.900 0.143 0.000 1.280 52 Y CA -1.856 56.315 58.100 0.117 0.000 1.065 52 Y CB 1.414 39.906 38.460 0.053 0.000 1.319 52 Y HN 0.350 nan 8.280 nan 0.000 0.453 53 R N 1.188 121.789 120.500 0.169 0.000 2.547 53 R HA 0.215 4.555 4.340 0.000 0.000 0.280 53 R C 0.023 176.372 176.300 0.082 0.000 1.630 53 R CA -0.262 55.888 56.100 0.084 0.000 1.470 53 R CB 1.284 31.637 30.300 0.089 0.000 1.178 53 R HN 0.971 nan 8.270 nan 0.000 0.591 54 E N 0.344 120.559 120.200 0.026 0.000 2.099 54 E HA -0.044 4.306 4.350 0.000 0.000 0.191 54 E C 0.481 176.918 176.600 -0.272 0.000 0.962 54 E CA 0.846 57.173 56.400 -0.122 0.000 0.826 54 E CB 0.352 29.935 29.700 -0.195 0.000 0.788 54 E HN 0.607 nan 8.360 nan 0.000 0.461 55 H N -1.459 117.673 119.070 0.104 0.000 2.592 55 H HA 0.308 4.864 4.556 0.000 0.000 0.265 55 H C 0.256 175.539 175.328 -0.075 0.000 0.955 55 H CA 0.586 56.654 56.048 0.033 0.000 1.175 55 H CB 0.582 30.383 29.762 0.066 0.000 1.433 55 H HN 0.053 nan 8.280 nan 0.000 0.537 56 H N -1.108 117.792 119.070 -0.284 0.000 2.967 56 H HA 0.211 4.767 4.556 0.000 0.000 0.318 56 H C -0.563 174.598 175.328 -0.277 0.000 1.375 56 H CA -0.540 55.219 56.048 -0.482 0.000 1.132 56 H CB 1.524 30.616 29.762 -1.118 0.000 1.848 56 H HN 0.070 nan 8.280 nan 0.000 0.524 57 N N 0.290 118.682 118.700 -0.514 0.000 2.036 57 N HA 0.004 4.744 4.740 0.000 0.000 0.228 57 N C -0.298 175.073 175.510 -0.231 0.000 1.368 57 N CA 0.191 53.075 53.050 -0.276 0.000 0.846 57 N CB 1.229 39.570 38.487 -0.243 0.000 1.145 57 N HN 0.496 nan 8.380 nan 0.000 0.502 58 S N 1.094 116.662 115.700 -0.220 0.000 2.624 58 S HA 0.472 4.942 4.470 0.000 0.000 0.263 58 S C -2.669 171.913 174.600 -0.030 0.000 1.287 58 S CA -0.896 57.255 58.200 -0.081 0.000 0.990 58 S CB 0.632 63.855 63.200 0.039 0.000 0.950 58 S HN -0.105 nan 8.310 nan 0.000 0.561 59 P HA 0.250 nan 4.420 nan 0.000 0.263 59 P C 0.988 178.283 177.300 -0.007 0.000 1.195 59 P CA 1.420 64.509 63.100 -0.018 0.000 0.762 59 P CB 0.001 31.704 31.700 0.006 0.000 0.799 60 G N 2.122 110.891 108.800 -0.051 0.000 2.176 60 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 60 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 60 G C -0.172 174.687 174.900 -0.068 0.000 0.979 60 G CA -0.272 44.836 45.100 0.013 0.000 0.641 60 G HN 0.560 nan 8.290 nan 0.000 0.530 61 Y N 1.049 121.169 120.300 -0.299 0.000 2.350 61 Y HA 0.639 5.189 4.550 0.000 0.000 0.340 61 Y C -0.266 175.288 175.900 -0.577 0.000 1.006 61 Y CA -1.052 56.896 58.100 -0.253 0.000 1.166 61 Y CB 0.463 38.885 38.460 -0.065 0.000 1.168 61 Y HN 0.167 nan 8.280 nan 0.000 0.502 62 Y N 3.509 123.509 120.300 -0.499 0.000 2.524 62 Y HA 0.314 4.864 4.550 0.000 0.000 0.347 62 Y C -0.322 175.215 175.900 -0.605 0.000 1.005 62 Y CA -1.371 56.521 58.100 -0.347 0.000 1.025 62 Y CB 1.421 39.750 38.460 -0.218 0.000 1.275 62 Y HN 0.520 nan 8.280 nan 0.000 0.460 63 D N 0.419 120.607 120.400 -0.353 0.000 2.348 63 D HA 0.411 5.051 4.640 0.000 0.000 0.249 63 D C 1.001 176.982 176.300 -0.531 0.000 1.110 63 D CA 0.968 54.643 54.000 -0.541 0.000 0.967 63 D CB 1.612 41.871 40.800 -0.901 0.000 1.139 63 D HN 0.887 nan 8.370 nan 0.000 0.466 64 G N 0.693 109.345 108.800 -0.246 0.000 2.175 64 G HA2 -0.335 3.625 3.960 0.000 0.000 0.244 64 G HA3 -0.335 3.625 3.960 0.000 0.000 0.244 64 G C 1.136 176.101 174.900 0.108 0.000 0.982 64 G CA 0.327 45.504 45.100 0.128 0.000 0.641 64 G HN 0.490 nan 8.290 nan 0.000 0.527 65 R N -1.054 119.398 120.500 -0.080 0.000 2.075 65 R HA 0.159 4.499 4.340 0.000 0.000 0.226 65 R C 0.523 176.700 176.300 -0.204 0.000 1.114 65 R CA 0.724 56.690 56.100 -0.222 0.000 0.972 65 R CB -0.039 30.031 30.300 -0.384 0.000 0.869 65 R HN 0.394 nan 8.270 nan 0.000 0.437 66 Y N 0.007 120.318 120.300 0.018 0.000 2.402 66 Y HA -0.038 4.512 4.550 0.000 0.000 0.333 66 Y C 0.385 176.438 175.900 0.254 0.000 1.076 66 Y CA -0.424 57.712 58.100 0.060 0.000 1.299 66 Y CB 0.263 38.744 38.460 0.036 0.000 1.197 66 Y HN -0.013 nan 8.280 nan 0.000 0.517 67 W N 0.494 121.838 121.300 0.073 0.000 2.848 67 W HA 0.490 5.150 4.660 0.000 0.000 0.396 67 W C 0.036 176.465 176.519 -0.149 0.000 1.553 67 W CA -1.249 56.058 57.345 -0.064 0.000 1.488 67 W CB 0.204 29.603 29.460 -0.103 0.000 1.732 67 W HN 0.247 nan 8.180 nan 0.000 0.681 68 T N 1.137 115.576 114.554 -0.193 0.000 2.824 68 T HA 0.485 4.836 4.350 0.000 0.000 0.280 68 T C -0.326 174.192 174.700 -0.303 0.000 0.995 68 T CA -0.753 61.129 62.100 -0.364 0.000 1.009 68 T CB 0.431 68.981 68.868 -0.530 0.000 0.955 68 T HN 0.370 nan 8.240 nan 0.000 0.452 69 M N 6.193 125.783 119.600 -0.017 0.000 2.246 69 M HA 0.219 4.699 4.480 0.000 0.000 0.350 69 M C -0.296 176.219 176.300 0.359 0.000 1.406 69 M CA -0.557 54.840 55.300 0.162 0.000 1.089 69 M CB 0.335 33.010 32.600 0.125 0.000 1.782 69 M HN 0.781 nan 8.290 nan 0.000 0.457 70 W N 9.000 130.477 121.300 0.294 0.000 2.437 70 W HA 0.192 4.852 4.660 0.000 0.000 0.312 70 W C -0.126 176.490 176.519 0.162 0.000 1.242 70 W CA -0.178 57.348 57.345 0.302 0.000 1.340 70 W CB 0.386 29.994 29.460 0.246 0.000 1.327 70 W HN 0.926 nan 8.180 nan 0.000 0.476 71 K N 2.011 122.244 120.400 -0.279 0.000 1.751 71 K HA -0.306 4.014 4.320 0.000 0.000 0.134 71 K C -0.322 176.255 176.600 -0.040 0.000 1.167 71 K CA 1.461 57.596 56.287 -0.253 0.000 0.330 71 K CB -1.383 30.891 32.500 -0.377 0.000 0.663 71 K HN 0.533 nan 8.250 nan 0.000 0.817 72 L N 1.104 122.326 121.223 -0.002 0.000 2.327 72 L HA 0.484 4.824 4.340 0.000 0.000 0.258 72 L C -2.441 174.426 176.870 -0.005 0.000 1.024 72 L CA -2.395 52.467 54.840 0.036 0.000 0.825 72 L CB 1.815 43.920 42.059 0.078 0.000 1.386 72 L HN 0.359 nan 8.230 nan 0.000 0.417 73 P HA 0.052 nan 4.420 nan 0.000 0.264 73 P C -0.662 176.345 177.300 -0.489 0.000 1.183 73 P CA 0.314 63.206 63.100 -0.348 0.000 0.763 73 P CB 0.257 31.525 31.700 -0.721 0.000 0.807 74 M N 2.948 122.389 119.600 -0.265 0.000 3.586 74 M HA 0.198 4.678 4.480 0.000 0.000 0.225 74 M C -0.364 175.885 176.300 -0.085 0.000 1.428 74 M CA -0.214 55.023 55.300 -0.105 0.000 1.613 74 M CB -0.934 31.669 32.600 0.005 0.000 1.063 74 M HN 0.163 nan 8.290 nan 0.000 0.593 75 F N 0.933 120.926 119.950 0.072 0.000 2.607 75 F HA 0.217 4.744 4.527 0.000 0.000 0.374 75 F C 1.672 177.502 175.800 0.050 0.000 1.104 75 F CA 1.157 59.192 58.000 0.058 0.000 1.296 75 F CB -0.050 38.969 39.000 0.031 0.000 1.085 75 F HN 0.770 nan 8.300 nan 0.000 0.584 76 G N 1.107 110.042 108.800 0.225 0.000 2.168 76 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 76 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 76 G C 0.314 175.271 174.900 0.094 0.000 0.977 76 G CA -0.113 45.068 45.100 0.134 0.000 0.659 76 G HN 0.972 nan 8.290 nan 0.000 0.533 77 C N 1.813 121.164 119.300 0.086 0.000 2.648 77 C HA 0.604 5.064 4.460 0.000 0.000 0.419 77 C C 1.960 176.982 174.990 0.054 0.000 1.352 77 C CA 1.325 60.382 59.018 0.065 0.000 1.816 77 C CB 0.001 27.777 27.740 0.060 0.000 2.598 77 C HN 0.943 nan 8.230 nan 0.000 0.598 78 T N -0.155 114.425 114.554 0.043 0.000 3.058 78 T HA 0.206 4.556 4.350 0.000 0.000 0.278 78 T C -0.415 174.303 174.700 0.030 0.000 0.974 78 T CA -0.061 62.057 62.100 0.030 0.000 0.893 78 T CB -0.121 68.760 68.868 0.023 0.000 1.138 78 T HN 0.720 nan 8.240 nan 0.000 0.529 79 D N 2.186 122.608 120.400 0.037 0.000 2.481 79 D HA 0.384 5.024 4.640 0.000 0.000 0.246 79 D C -1.795 174.532 176.300 0.044 0.000 1.109 79 D CA -2.560 51.462 54.000 0.037 0.000 0.845 79 D CB 2.572 43.393 40.800 0.035 0.000 1.160 79 D HN -0.127 nan 8.370 nan 0.000 0.534 80 P HA -0.080 nan 4.420 nan 0.000 0.220 80 P C 1.030 178.362 177.300 0.053 0.000 1.148 80 P CA 0.635 63.769 63.100 0.056 0.000 0.803 80 P CB 0.248 31.982 31.700 0.057 0.000 0.782 81 A N 0.304 123.150 122.820 0.044 0.000 1.933 81 A HA -0.221 4.099 4.320 0.000 0.000 0.218 81 A C 2.358 179.968 177.584 0.043 0.000 1.175 81 A CA 1.427 53.488 52.037 0.040 0.000 0.628 81 A CB -1.207 17.813 19.000 0.033 0.000 0.814 81 A HN 0.197 nan 8.150 nan 0.000 0.444 82 Q N -0.386 119.443 119.800 0.048 0.000 2.030 82 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 82 Q C 2.164 178.202 176.000 0.063 0.000 0.986 82 Q CA 1.894 57.731 55.803 0.056 0.000 0.843 82 Q CB -0.511 28.262 28.738 0.059 0.000 0.904 82 Q HN 0.490 nan 8.270 nan 0.000 0.420 83 V N 1.373 121.325 119.914 0.063 0.000 2.252 83 V HA -0.289 3.831 4.120 0.000 0.000 0.249 83 V C 2.258 178.379 176.094 0.046 0.000 1.056 83 V CA 1.801 64.138 62.300 0.063 0.000 1.022 83 V CB -0.696 31.169 31.823 0.070 0.000 0.641 83 V HN 0.351 nan 8.190 nan 0.000 0.445 84 L N 0.059 121.309 121.223 0.045 0.000 2.131 84 L HA -0.175 4.165 4.340 0.000 0.000 0.210 84 L C 2.528 179.403 176.870 0.008 0.000 1.092 84 L CA 1.537 56.395 54.840 0.029 0.000 0.759 84 L CB -0.753 41.328 42.059 0.038 0.000 0.903 84 L HN 0.440 nan 8.230 nan 0.000 0.435 85 N N -0.113 118.601 118.700 0.023 0.000 2.106 85 N HA -0.178 4.562 4.740 0.000 0.000 0.188 85 N C 1.746 177.271 175.510 0.025 0.000 1.029 85 N CA 1.116 54.179 53.050 0.022 0.000 0.848 85 N CB 0.154 38.665 38.487 0.041 0.000 1.007 85 N HN 0.290 nan 8.380 nan 0.000 0.423 86 E N 1.228 121.464 120.200 0.060 0.000 2.085 86 E HA -0.172 4.178 4.350 0.000 0.000 0.194 86 E C 2.026 178.547 176.600 -0.130 0.000 0.994 86 E CA 0.413 56.873 56.400 0.101 0.000 0.801 86 E CB -0.518 29.316 29.700 0.223 0.000 0.743 86 E HN 0.299 nan 8.360 nan 0.000 0.453 87 L N 1.806 122.949 121.223 -0.133 0.000 2.042 87 L HA -0.176 4.164 4.340 0.000 0.000 0.210 87 L C 1.941 178.653 176.870 -0.264 0.000 1.076 87 L CA 1.838 56.546 54.840 -0.220 0.000 0.749 87 L CB -0.362 41.631 42.059 -0.111 0.000 0.893 87 L HN -0.068 nan 8.230 nan 0.000 0.432 88 E N -0.163 119.936 120.200 -0.169 0.000 2.110 88 E HA -0.244 4.106 4.350 0.000 0.000 0.193 88 E C 2.135 178.614 176.600 -0.201 0.000 0.988 88 E CA 1.292 57.590 56.400 -0.170 0.000 0.804 88 E CB -0.166 29.480 29.700 -0.089 0.000 0.745 88 E HN 0.676 nan 8.360 nan 0.000 0.458 89 E N 0.035 120.138 120.200 -0.161 0.000 2.047 89 E HA -0.156 4.194 4.350 0.000 0.000 0.191 89 E C 2.198 178.566 176.600 -0.387 0.000 0.987 89 E CA 0.910 57.251 56.400 -0.100 0.000 0.799 89 E CB -0.083 29.724 29.700 0.179 0.000 0.752 89 E HN 0.202 nan 8.360 nan 0.000 0.449 90 C N 1.058 119.788 119.300 -0.950 0.000 2.413 90 C HA -0.134 4.326 4.460 0.000 0.000 0.276 90 C C 2.480 177.062 174.990 -0.679 0.000 1.248 90 C CA 1.137 59.321 59.018 -1.390 0.000 1.742 90 C CB -0.642 26.168 27.740 -1.550 0.000 2.017 90 C HN 0.348 nan 8.230 nan 0.000 0.481 91 K N 0.315 120.372 120.400 -0.572 0.000 2.063 91 K HA -0.202 4.118 4.320 0.000 0.000 0.208 91 K C 2.283 178.638 176.600 -0.408 0.000 1.048 91 K CA 1.737 57.666 56.287 -0.596 0.000 0.928 91 K CB -0.254 31.847 32.500 -0.666 0.000 0.713 91 K HN 0.535 nan 8.250 nan 0.000 0.442 92 K N 1.116 121.334 120.400 -0.304 0.000 2.097 92 K HA -0.210 4.111 4.320 0.000 0.000 0.205 92 K C 2.034 178.516 176.600 -0.197 0.000 1.050 92 K CA 1.634 57.800 56.287 -0.203 0.000 0.938 92 K CB 0.119 32.536 32.500 -0.139 0.000 0.718 92 K HN 0.087 nan 8.250 nan 0.000 0.442 93 E N -0.958 119.110 120.200 -0.221 0.000 2.158 93 E HA -0.111 4.239 4.350 0.000 0.000 0.191 93 E C -0.361 175.927 176.600 -0.521 0.000 0.982 93 E CA 0.776 56.998 56.400 -0.298 0.000 0.823 93 E CB 0.250 29.861 29.700 -0.148 0.000 0.766 93 E HN 0.270 nan 8.360 nan 0.000 0.468 94 Y N -0.034 120.108 120.300 -0.263 0.000 2.584 94 Y HA 0.280 4.830 4.550 0.000 0.000 0.358 94 Y C -1.999 173.782 175.900 -0.198 0.000 1.028 94 Y CA -2.076 55.889 58.100 -0.224 0.000 1.148 94 Y CB 1.614 39.884 38.460 -0.318 0.000 1.126 94 Y HN 0.126 nan 8.280 nan 0.000 0.658 95 P HA -0.106 nan 4.420 nan 0.000 0.229 95 P C 0.542 177.912 177.300 0.117 0.000 1.160 95 P CA 1.210 64.303 63.100 -0.012 0.000 0.777 95 P CB 0.435 32.114 31.700 -0.034 0.000 0.814 96 N N -0.307 118.433 118.700 0.066 0.000 2.322 96 N HA 0.134 4.874 4.740 0.000 0.000 0.194 96 N C 0.339 175.823 175.510 -0.043 0.000 1.126 96 N CA -0.202 52.858 53.050 0.018 0.000 0.845 96 N CB -0.018 38.485 38.487 0.026 0.000 0.976 96 N HN -0.028 nan 8.380 nan 0.000 0.475 97 A N 0.291 123.121 122.820 0.016 0.000 2.311 97 A HA 0.668 4.988 4.320 0.000 0.000 0.334 97 A C -0.807 176.668 177.584 -0.182 0.000 1.139 97 A CA -0.675 51.324 52.037 -0.063 0.000 0.830 97 A CB 0.533 19.566 19.000 0.055 0.000 1.234 97 A HN 0.108 nan 8.150 nan 0.000 0.483 98 F N 0.287 120.096 119.950 -0.234 0.000 2.412 98 F HA 0.496 5.023 4.527 0.000 0.000 0.348 98 F C 0.277 176.056 175.800 -0.034 0.000 1.102 98 F CA 0.399 58.272 58.000 -0.211 0.000 1.196 98 F CB 0.866 39.633 39.000 -0.389 0.000 1.144 98 F HN 0.225 nan 8.300 nan 0.000 0.541 99 I N 4.140 124.901 120.570 0.318 0.000 2.466 99 I HA 0.452 4.622 4.170 0.000 0.000 0.289 99 I C -0.564 175.711 176.117 0.264 0.000 1.026 99 I CA -0.844 60.633 61.300 0.295 0.000 1.078 99 I CB 1.849 39.925 38.000 0.128 0.000 1.249 99 I HN 0.606 nan 8.210 nan 0.000 0.429 100 R N 6.169 126.817 120.500 0.247 0.000 2.854 100 R HA 0.819 5.159 4.340 0.000 0.000 0.271 100 R C -1.434 174.764 176.300 -0.171 0.000 0.996 100 R CA -0.873 55.210 56.100 -0.028 0.000 0.961 100 R CB 2.132 32.359 30.300 -0.122 0.000 1.182 100 R HN 0.470 nan 8.270 nan 0.000 0.479 101 I N 3.326 123.628 120.570 -0.447 0.000 2.378 101 I HA 0.408 4.578 4.170 0.000 0.000 0.291 101 I C 0.155 176.028 176.117 -0.407 0.000 0.992 101 I CA -1.071 59.964 61.300 -0.441 0.000 1.154 101 I CB 1.689 39.303 38.000 -0.644 0.000 1.315 101 I HN 0.604 nan 8.210 nan 0.000 0.448 102 I N 2.064 122.473 120.570 -0.268 0.000 3.002 102 I HA 0.964 5.134 4.170 0.000 0.000 0.310 102 I C -0.346 175.606 176.117 -0.276 0.000 1.087 102 I CA -0.790 60.323 61.300 -0.311 0.000 1.017 102 I CB 2.368 40.101 38.000 -0.446 0.000 1.226 102 I HN 0.558 nan 8.210 nan 0.000 0.443 103 G N 2.868 111.475 108.800 -0.321 0.000 2.707 103 G HA2 0.650 4.610 3.960 0.000 0.000 0.299 103 G HA3 0.650 4.610 3.960 0.000 0.000 0.299 103 G C -1.610 173.084 174.900 -0.344 0.000 1.442 103 G CA -0.390 44.601 45.100 -0.181 0.000 1.009 103 G HN 0.441 nan 8.290 nan 0.000 0.515 104 F N 1.372 121.292 119.950 -0.052 0.000 2.399 104 F HA 0.373 4.900 4.527 0.000 0.000 0.334 104 F C 0.391 176.156 175.800 -0.058 0.000 1.097 104 F CA -0.730 57.219 58.000 -0.085 0.000 1.076 104 F CB 2.078 41.075 39.000 -0.004 0.000 1.162 104 F HN 0.278 nan 8.300 nan 0.000 0.495 105 D N 1.210 121.630 120.400 0.033 0.000 2.373 105 D HA 0.098 4.738 4.640 0.000 0.000 0.227 105 D C 0.788 177.194 176.300 0.176 0.000 1.091 105 D CA -0.101 53.989 54.000 0.150 0.000 0.840 105 D CB 1.436 42.247 40.800 0.017 0.000 1.060 105 D HN 0.555 nan 8.370 nan 0.000 0.502 106 S N 3.391 119.211 115.700 0.200 0.000 2.489 106 S HA -0.085 4.385 4.470 0.000 0.000 0.228 106 S C 1.280 175.939 174.600 0.099 0.000 0.995 106 S CA 0.247 58.527 58.200 0.135 0.000 0.934 106 S CB 0.041 63.321 63.200 0.133 0.000 0.771 106 S HN 0.398 nan 8.310 nan 0.000 0.522 107 N N 2.149 120.917 118.700 0.112 0.000 2.171 107 N HA 0.061 4.801 4.740 0.000 0.000 0.184 107 N C 1.765 177.317 175.510 0.070 0.000 1.021 107 N CA 1.059 54.160 53.050 0.085 0.000 0.854 107 N CB -0.232 38.312 38.487 0.094 0.000 0.994 107 N HN 0.538 nan 8.380 nan 0.000 0.426 108 R N 0.641 121.187 120.500 0.076 0.000 2.254 108 R HA 0.138 4.478 4.340 0.000 0.000 0.195 108 R C -0.160 176.167 176.300 0.045 0.000 0.957 108 R CA -0.086 56.045 56.100 0.052 0.000 1.024 108 R CB 0.298 30.624 30.300 0.044 0.000 0.952 108 R HN 0.194 nan 8.270 nan 0.000 0.484 109 E N 0.837 121.074 120.200 0.063 0.000 2.230 109 E HA -0.182 4.168 4.350 0.000 0.000 0.206 109 E C -1.604 175.037 176.600 0.070 0.000 1.309 109 E CA 0.087 56.532 56.400 0.074 0.000 0.697 109 E CB -0.544 29.186 29.700 0.050 0.000 1.146 109 E HN -0.011 nan 8.360 nan 0.000 0.363 110 V N 1.979 121.925 119.914 0.053 0.000 2.668 110 V HA 0.158 4.278 4.120 0.000 0.000 0.304 110 V C -0.057 175.981 176.094 -0.093 0.000 1.071 110 V CA -0.801 61.488 62.300 -0.018 0.000 0.894 110 V CB 2.027 33.813 31.823 -0.063 0.000 1.008 110 V HN 0.237 nan 8.190 nan 0.000 0.425 111 Q N 2.106 121.817 119.800 -0.147 0.000 2.297 111 Q HA 0.148 4.488 4.340 0.000 0.000 0.267 111 Q C 0.317 176.087 176.000 -0.382 0.000 1.006 111 Q CA -0.175 55.427 55.803 -0.334 0.000 0.896 111 Q CB 0.881 29.385 28.738 -0.389 0.000 1.186 111 Q HN 0.863 nan 8.270 nan 0.000 0.392 112 C N 3.083 122.017 119.300 -0.610 0.000 2.926 112 C HA 0.307 4.767 4.460 0.000 0.000 0.272 112 C C 0.279 174.993 174.990 -0.461 0.000 1.249 112 C CA -0.186 58.389 59.018 -0.738 0.000 1.691 112 C CB 0.035 26.754 27.740 -1.702 0.000 1.983 112 C HN 0.640 nan 8.230 nan 0.000 0.615 113 I N 0.276 120.657 120.570 -0.316 0.000 2.619 113 I HA 0.459 4.629 4.170 0.000 0.000 0.292 113 I C -0.498 175.579 176.117 -0.067 0.000 1.100 113 I CA 0.216 61.494 61.300 -0.036 0.000 1.043 113 I CB 1.655 39.747 38.000 0.152 0.000 1.239 113 I HN -0.035 nan 8.210 nan 0.000 0.420 114 S N 6.863 122.594 115.700 0.052 0.000 2.605 114 S HA 0.793 5.263 4.470 0.000 0.000 0.279 114 S C -1.462 173.216 174.600 0.129 0.000 1.166 114 S CA -0.468 57.708 58.200 -0.040 0.000 0.975 114 S CB 0.695 63.806 63.200 -0.148 0.000 1.111 114 S HN 0.490 nan 8.310 nan 0.000 0.465 115 F N 2.392 122.318 119.950 -0.041 0.000 2.678 115 F HA 0.699 5.226 4.527 0.000 0.000 0.308 115 F C -1.316 174.494 175.800 0.017 0.000 1.118 115 F CA -1.316 56.685 58.000 0.002 0.000 0.959 115 F CB 0.501 39.517 39.000 0.028 0.000 1.305 115 F HN 0.406 nan 8.300 nan 0.000 0.443 116 I N 2.943 123.621 120.570 0.179 0.000 2.533 116 I HA 0.529 4.699 4.170 0.000 0.000 0.284 116 I C 0.630 176.840 176.117 0.155 0.000 1.109 116 I CA 0.357 61.713 61.300 0.094 0.000 1.412 116 I CB 1.338 39.358 38.000 0.034 0.000 1.396 116 I HN 0.878 nan 8.210 nan 0.000 0.543 117 A N 6.724 129.588 122.820 0.074 0.000 2.259 117 A HA 0.226 4.546 4.320 0.000 0.000 0.213 117 A C -0.110 177.581 177.584 0.179 0.000 1.209 117 A CA 0.169 52.286 52.037 0.134 0.000 0.910 117 A CB 0.048 19.059 19.000 0.018 0.000 0.946 117 A HN 0.687 nan 8.150 nan 0.000 0.497 118 Y N -0.263 120.036 120.300 -0.003 0.000 2.519 118 Y HA 0.578 5.128 4.550 0.000 0.000 0.336 118 Y C -1.500 174.356 175.900 -0.072 0.000 1.089 118 Y CA -0.975 57.102 58.100 -0.039 0.000 1.025 118 Y CB 1.193 39.612 38.460 -0.068 0.000 1.318 118 Y HN -0.048 nan 8.280 nan 0.000 0.452 119 K N 6.995 126.847 120.400 -0.914 0.000 2.427 119 K HA 0.471 4.791 4.320 0.000 0.000 0.252 119 K C -2.780 173.155 176.600 -1.107 0.000 0.931 119 K CA -2.019 53.772 56.287 -0.825 0.000 0.793 119 K CB 2.360 34.625 32.500 -0.392 0.000 1.211 119 K HN 0.401 nan 8.250 nan 0.000 0.426 120 P HA 0.044 nan 4.420 nan 0.000 0.277 120 P C -0.766 176.418 177.300 -0.193 0.000 1.276 120 P CA -0.492 62.323 63.100 -0.475 0.000 0.788 120 P CB 0.341 31.780 31.700 -0.434 0.000 1.114 121 A N -0.399 122.385 122.820 -0.060 0.000 2.548 121 A HA 0.394 4.714 4.320 0.000 0.000 0.247 121 A C 1.378 178.983 177.584 0.036 0.000 1.067 121 A CA 0.798 52.830 52.037 -0.008 0.000 0.757 121 A CB -1.766 17.233 19.000 -0.001 0.000 0.996 121 A HN 0.921 nan 8.150 nan 0.000 0.504 122 G N 0.838 109.618 108.800 -0.033 0.000 2.157 122 G HA2 -0.227 3.734 3.960 0.000 0.000 0.239 122 G HA3 -0.227 3.734 3.960 0.000 0.000 0.239 122 G C -0.098 174.633 174.900 -0.283 0.000 0.982 122 G CA 0.636 45.645 45.100 -0.152 0.000 0.650 122 G HN 0.856 nan 8.290 nan 0.000 0.527 123 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 123 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 123 Y CA 0.000 58.146 58.100 0.076 0.000 1.940 123 Y CB 0.000 38.540 38.460 0.134 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758