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 1fkq_1_A DATA FIRST_RESID 0 DATA SEQUENCE MEQLTKcEVF QKLKDLKDYG GVSLPEWVcV AFHTSGYDTQ AIVQNNDSTE DATA SEQUENCE YGLFQINNKI WcKDDQNPHS RNIcNIScDK FLDDDLTDDI VcAKKILDKV DATA SEQUENCE GINYWLAHKA LcSEKLDQWL cEKL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.325 176.300 0.041 0.000 1.140 0 M CA 0.000 55.319 55.300 0.032 0.000 0.988 0 M CB 0.000 32.617 32.600 0.028 0.000 1.302 1 E N 3.268 123.494 120.200 0.043 0.000 2.271 1 E HA -0.087 4.264 4.350 0.002 0.000 0.215 1 E C -1.109 175.526 176.600 0.060 0.000 1.256 1 E CA 0.615 57.044 56.400 0.047 0.000 0.678 1 E CB -0.901 28.825 29.700 0.044 0.000 1.187 1 E HN 0.799 nan 8.360 nan 0.000 0.392 2 Q N 1.104 120.947 119.800 0.073 0.000 2.256 2 Q HA 0.531 4.872 4.340 0.002 0.000 0.254 2 Q C 0.769 176.834 176.000 0.108 0.000 0.916 2 Q CA -0.398 55.472 55.803 0.112 0.000 0.932 2 Q CB 1.127 29.946 28.738 0.135 0.000 1.207 2 Q HN 0.276 nan 8.270 nan 0.000 0.426 3 L N 0.884 122.173 121.223 0.109 0.000 2.469 3 L HA 0.451 4.792 4.340 0.002 0.000 0.253 3 L C 0.814 177.682 176.870 -0.002 0.000 1.143 3 L CA -0.729 54.124 54.840 0.023 0.000 0.804 3 L CB 0.611 42.640 42.059 -0.049 0.000 1.214 3 L HN 0.669 nan 8.230 nan 0.000 0.476 4 T N -3.616 110.886 114.554 -0.088 0.000 2.927 4 T HA 0.208 4.560 4.350 0.002 0.000 0.281 4 T C 0.764 175.260 174.700 -0.341 0.000 0.998 4 T CA -0.833 61.207 62.100 -0.100 0.000 1.019 4 T CB 1.639 70.487 68.868 -0.034 0.000 1.061 4 T HN 0.571 nan 8.240 nan 0.000 0.518 5 K N -0.293 119.949 120.400 -0.264 0.000 2.063 5 K HA -0.124 4.198 4.320 0.002 0.000 0.208 5 K C 2.070 178.612 176.600 -0.095 0.000 1.048 5 K CA 1.487 57.623 56.287 -0.251 0.000 0.928 5 K CB -0.644 31.885 32.500 0.049 0.000 0.713 5 K HN 0.755 nan 8.250 nan 0.000 0.442 6 c N 0.964 119.530 118.600 -0.056 0.000 2.440 6 c HA -0.027 4.544 4.570 0.002 0.000 0.278 6 c C 2.376 176.489 174.090 0.038 0.000 1.295 6 c CA 0.634 56.965 56.329 0.002 0.000 1.738 6 c CB -0.621 41.874 42.510 -0.026 0.000 1.987 6 c HN 0.551 nan 8.230 nan 0.000 0.492 7 E N 0.139 120.319 120.200 -0.033 0.000 2.072 7 E HA -0.165 4.186 4.350 0.002 0.000 0.191 7 E C 2.152 178.729 176.600 -0.038 0.000 0.985 7 E CA 1.217 57.599 56.400 -0.030 0.000 0.801 7 E CB -0.122 29.545 29.700 -0.055 0.000 0.750 7 E HN 0.448 nan 8.360 nan 0.000 0.452 8 V N 0.953 120.798 119.914 -0.115 0.000 2.343 8 V HA -0.242 3.879 4.120 0.002 0.000 0.247 8 V C 1.968 178.065 176.094 0.005 0.000 1.051 8 V CA 1.660 63.891 62.300 -0.116 0.000 1.036 8 V CB -0.467 31.179 31.823 -0.295 0.000 0.654 8 V HN 0.253 nan 8.190 nan 0.000 0.451 9 F N 0.729 120.643 119.950 -0.060 0.000 2.126 9 F HA -0.250 4.278 4.527 0.002 0.000 0.299 9 F C 2.510 178.308 175.800 -0.003 0.000 1.096 9 F CA 2.011 60.013 58.000 0.004 0.000 1.255 9 F CB -0.053 38.960 39.000 0.022 0.000 0.997 9 F HN 0.170 nan 8.300 nan 0.000 0.479 10 Q N -0.158 119.711 119.800 0.115 0.000 2.137 10 Q HA -0.144 4.197 4.340 0.002 0.000 0.198 10 Q C 2.070 178.038 176.000 -0.054 0.000 0.960 10 Q CA 1.315 57.135 55.803 0.030 0.000 0.847 10 Q CB -0.124 28.657 28.738 0.071 0.000 0.915 10 Q HN 0.395 nan 8.270 nan 0.000 0.448 11 K N 0.377 120.747 120.400 -0.050 0.000 2.217 11 K HA -0.010 4.311 4.320 0.002 0.000 0.202 11 K C 1.500 178.043 176.600 -0.095 0.000 1.051 11 K CA 0.677 56.927 56.287 -0.062 0.000 0.952 11 K CB 0.196 32.668 32.500 -0.048 0.000 0.736 11 K HN 0.188 nan 8.250 nan 0.000 0.453 12 L N 0.835 121.980 121.223 -0.129 0.000 2.611 12 L HA 0.049 4.390 4.340 0.002 0.000 0.229 12 L C 2.002 178.731 176.870 -0.234 0.000 1.137 12 L CA -0.091 54.647 54.840 -0.171 0.000 0.901 12 L CB -0.164 41.818 42.059 -0.129 0.000 1.098 12 L HN 0.060 nan 8.230 nan 0.000 0.456 13 K N 1.128 121.398 120.400 -0.217 0.000 2.097 13 K HA -0.265 4.057 4.320 0.002 0.000 0.214 13 K C 1.099 177.594 176.600 -0.175 0.000 1.052 13 K CA 2.016 58.178 56.287 -0.207 0.000 0.932 13 K CB -0.087 32.326 32.500 -0.145 0.000 0.716 13 K HN 0.339 nan 8.250 nan 0.000 0.455 14 D N 0.359 120.654 120.400 -0.175 0.000 2.384 14 D HA -0.106 4.535 4.640 0.002 0.000 0.222 14 D C 1.628 177.789 176.300 -0.232 0.000 0.976 14 D CA 0.530 54.427 54.000 -0.172 0.000 0.915 14 D CB 0.043 40.740 40.800 -0.171 0.000 0.896 14 D HN 0.279 nan 8.370 nan 0.000 0.523 15 L N -0.038 120.985 121.223 -0.334 0.000 2.529 15 L HA 0.057 4.398 4.340 0.002 0.000 0.223 15 L C 1.102 177.900 176.870 -0.119 0.000 1.113 15 L CA -0.162 54.383 54.840 -0.493 0.000 0.861 15 L CB 0.085 41.417 42.059 -1.210 0.000 1.012 15 L HN -0.194 nan 8.230 nan 0.000 0.461 16 K N 1.603 121.979 120.400 -0.041 0.000 2.440 16 K HA -0.174 4.147 4.320 0.002 0.000 0.275 16 K C -0.060 176.638 176.600 0.163 0.000 1.082 16 K CA 0.582 56.923 56.287 0.091 0.000 1.135 16 K CB 0.090 32.594 32.500 0.007 0.000 0.864 16 K HN 0.143 nan 8.250 nan 0.000 0.479 17 D N 1.559 122.097 120.400 0.229 0.000 2.978 17 D HA -0.280 4.362 4.640 0.002 0.000 0.205 17 D C -0.522 175.888 176.300 0.183 0.000 1.093 17 D CA 1.007 55.106 54.000 0.165 0.000 1.006 17 D CB -1.535 39.320 40.800 0.092 0.000 1.116 17 D HN 0.633 nan 8.370 nan 0.000 0.419 18 Y N 1.252 121.669 120.300 0.196 0.000 2.650 18 Y HA 0.314 4.865 4.550 0.003 0.000 0.331 18 Y C 1.638 177.658 175.900 0.201 0.000 1.165 18 Y CA 1.638 59.834 58.100 0.159 0.000 1.473 18 Y CB 0.337 38.858 38.460 0.102 0.000 1.224 18 Y HN 0.237 nan 8.280 nan 0.000 0.533 19 G N 3.538 111.984 108.800 -0.590 0.000 2.166 19 G HA2 -0.154 3.808 3.960 0.002 0.000 0.260 19 G HA3 -0.154 3.808 3.960 0.002 0.000 0.260 19 G C 0.981 175.800 174.900 -0.135 0.000 0.986 19 G CA 0.674 45.554 45.100 -0.367 0.000 0.683 19 G HN 2.105 nan 8.290 nan 0.000 0.527 20 G N -2.800 105.952 108.800 -0.080 0.000 2.157 20 G HA2 -0.003 3.959 3.960 0.002 0.000 0.248 20 G HA3 -0.003 3.959 3.960 0.002 0.000 0.248 20 G C 0.312 175.188 174.900 -0.039 0.000 0.979 20 G CA 0.499 45.573 45.100 -0.043 0.000 0.650 20 G HN 1.655 nan 8.290 nan 0.000 0.529 21 V N 2.511 122.415 119.914 -0.018 0.000 2.364 21 V HA 0.574 4.695 4.120 0.002 0.000 0.272 21 V C 1.192 177.270 176.094 -0.026 0.000 1.036 21 V CA -0.089 62.108 62.300 -0.172 0.000 0.880 21 V CB 1.144 32.624 31.823 -0.571 0.000 0.991 21 V HN 0.888 nan 8.190 nan 0.000 0.460 22 S N 5.056 120.725 115.700 -0.052 0.000 2.589 22 S HA 0.183 4.655 4.470 0.002 0.000 0.265 22 S C 0.984 175.680 174.600 0.160 0.000 1.342 22 S CA -0.404 57.835 58.200 0.066 0.000 1.005 22 S CB 0.832 64.061 63.200 0.050 0.000 0.909 22 S HN 0.534 nan 8.310 nan 0.000 0.555 23 L N 2.118 123.458 121.223 0.195 0.000 1.994 23 L HA 0.092 4.433 4.340 0.002 0.000 0.208 23 L C -0.836 176.156 176.870 0.203 0.000 1.071 23 L CA 1.686 56.636 54.840 0.183 0.000 0.745 23 L CB -1.808 40.210 42.059 -0.069 0.000 0.892 23 L HN 0.592 nan 8.230 nan 0.000 0.431 24 P HA -0.241 nan 4.420 nan 0.000 0.216 24 P C 1.419 178.759 177.300 0.067 0.000 1.150 24 P CA 1.743 65.029 63.100 0.310 0.000 0.843 24 P CB -0.027 31.881 31.700 0.347 0.000 0.787 25 E N -0.974 119.200 120.200 -0.042 0.000 2.150 25 E HA -0.172 4.179 4.350 0.002 0.000 0.193 25 E C 1.836 178.255 176.600 -0.303 0.000 0.985 25 E CA 0.861 57.111 56.400 -0.249 0.000 0.814 25 E CB -0.547 28.970 29.700 -0.305 0.000 0.752 25 E HN 0.226 nan 8.360 nan 0.000 0.466 26 W N -0.062 121.164 121.300 -0.123 0.000 2.388 26 W HA -0.115 4.546 4.660 0.002 0.000 0.294 26 W C 2.206 178.653 176.519 -0.121 0.000 1.212 26 W CA 0.466 57.739 57.345 -0.121 0.000 1.271 26 W CB -0.065 29.349 29.460 -0.076 0.000 1.126 26 W HN -0.025 nan 8.180 nan 0.000 0.535 27 V N -0.561 119.436 119.914 0.138 0.000 2.427 27 V HA -0.343 3.778 4.120 0.002 0.000 0.248 27 V C 2.121 178.130 176.094 -0.141 0.000 1.051 27 V CA 1.685 64.064 62.300 0.131 0.000 1.048 27 V CB -1.134 30.878 31.823 0.314 0.000 0.666 27 V HN 0.428 nan 8.190 nan 0.000 0.456 28 c N -0.441 117.736 118.600 -0.706 0.000 2.429 28 c HA -0.099 4.473 4.570 0.002 0.000 0.277 28 c C 2.737 176.551 174.090 -0.460 0.000 1.262 28 c CA 1.173 56.708 56.329 -1.323 0.000 1.733 28 c CB -0.799 40.782 42.510 -1.547 0.000 2.010 28 c HN 0.398 nan 8.230 nan 0.000 0.483 29 V N 1.582 121.332 119.914 -0.274 0.000 2.287 29 V HA -0.171 3.950 4.120 0.002 0.000 0.248 29 V C 2.915 178.983 176.094 -0.045 0.000 1.053 29 V CA 2.309 64.539 62.300 -0.117 0.000 1.027 29 V CB -1.278 30.436 31.823 -0.181 0.000 0.646 29 V HN 0.700 nan 8.190 nan 0.000 0.447 30 A N -0.593 122.198 122.820 -0.049 0.000 1.877 30 A HA -0.259 4.062 4.320 0.002 0.000 0.216 30 A C 2.121 179.680 177.584 -0.041 0.000 1.186 30 A CA 2.163 54.145 52.037 -0.091 0.000 0.620 30 A CB -0.752 18.229 19.000 -0.032 0.000 0.822 30 A HN 0.533 nan 8.150 nan 0.000 0.443 31 F N 0.105 119.947 119.950 -0.180 0.000 2.134 31 F HA -0.169 4.359 4.527 0.002 0.000 0.299 31 F C 2.192 177.865 175.800 -0.212 0.000 1.097 31 F CA 2.234 59.953 58.000 -0.469 0.000 1.264 31 F CB -0.634 38.117 39.000 -0.415 0.000 1.001 31 F HN 0.497 nan 8.300 nan 0.000 0.479 32 H N -0.586 118.357 119.070 -0.212 0.000 2.387 32 H HA -0.119 4.438 4.556 0.003 0.000 0.299 32 H C 2.348 177.569 175.328 -0.177 0.000 1.090 32 H CA 2.441 58.378 56.048 -0.186 0.000 1.332 32 H CB -0.322 29.413 29.762 -0.045 0.000 1.386 32 H HN 0.376 nan 8.280 nan 0.000 0.516 33 T N -3.114 111.362 114.554 -0.130 0.000 3.009 33 T HA 0.008 4.359 4.350 0.002 0.000 0.258 33 T C 1.731 176.346 174.700 -0.141 0.000 1.063 33 T CA 0.972 63.023 62.100 -0.081 0.000 1.139 33 T CB -0.177 68.819 68.868 0.212 0.000 0.890 33 T HN 0.362 nan 8.240 nan 0.000 0.471 34 S N -0.969 114.616 115.700 -0.191 0.000 2.817 34 S HA 0.484 4.955 4.470 0.002 0.000 0.262 34 S C 1.601 176.061 174.600 -0.233 0.000 1.051 34 S CA 0.441 58.543 58.200 -0.164 0.000 1.185 34 S CB -0.082 63.073 63.200 -0.075 0.000 1.152 34 S HN 1.307 nan 8.310 nan 0.000 0.653 35 G N 1.488 110.016 108.800 -0.454 0.000 2.225 35 G HA2 -0.346 3.615 3.960 0.002 0.000 0.267 35 G HA3 -0.346 3.615 3.960 0.002 0.000 0.267 35 G C 0.350 175.137 174.900 -0.188 0.000 1.024 35 G CA 0.325 45.065 45.100 -0.601 0.000 0.784 35 G HN 1.030 nan 8.290 nan 0.000 0.507 36 Y N -2.846 117.462 120.300 0.013 0.000 4.841 36 Y HA -0.238 4.313 4.550 0.002 0.000 0.242 36 Y C 0.949 176.850 175.900 0.001 0.000 1.002 36 Y CA 0.345 58.464 58.100 0.032 0.000 2.011 36 Y CB -1.491 37.044 38.460 0.127 0.000 1.554 36 Y HN 0.522 nan 8.280 nan 0.000 0.618 37 D N 1.795 122.256 120.400 0.101 0.000 2.374 37 D HA 0.136 4.777 4.640 0.002 0.000 0.240 37 D C 1.232 177.562 176.300 0.050 0.000 1.229 37 D CA 0.764 54.804 54.000 0.066 0.000 0.895 37 D CB 1.037 41.853 40.800 0.028 0.000 1.046 37 D HN 0.317 nan 8.370 nan 0.000 0.498 38 T N 0.935 115.523 114.554 0.057 0.000 2.977 38 T HA -0.177 4.175 4.350 0.002 0.000 0.271 38 T C 1.138 175.891 174.700 0.088 0.000 1.105 38 T CA 1.052 63.188 62.100 0.060 0.000 1.116 38 T CB -0.067 68.835 68.868 0.056 0.000 0.878 38 T HN 0.438 nan 8.240 nan 0.000 0.509 39 Q N 0.650 120.496 119.800 0.076 0.000 2.188 39 Q HA 0.558 4.899 4.340 0.002 0.000 0.212 39 Q C 0.393 176.435 176.000 0.069 0.000 0.846 39 Q CA -0.464 55.391 55.803 0.087 0.000 0.989 39 Q CB 0.640 29.419 28.738 0.069 0.000 1.114 39 Q HN 0.631 nan 8.270 nan 0.000 0.488 40 A N 1.343 124.196 122.820 0.054 0.000 2.488 40 A HA 0.398 4.720 4.320 0.002 0.000 0.249 40 A C -0.272 177.312 177.584 0.001 0.000 1.083 40 A CA 0.202 52.250 52.037 0.018 0.000 0.768 40 A CB 0.110 19.111 19.000 0.001 0.000 1.017 40 A HN 0.370 nan 8.150 nan 0.000 0.496 41 I N 2.712 123.245 120.570 -0.063 0.000 2.499 41 I HA 0.405 4.577 4.170 0.002 0.000 0.288 41 I C -0.937 175.089 176.117 -0.152 0.000 1.048 41 I CA -0.598 60.588 61.300 -0.190 0.000 1.062 41 I CB 2.254 40.110 38.000 -0.239 0.000 1.238 41 I HN 0.326 nan 8.210 nan 0.000 0.426 42 V N 4.804 124.621 119.914 -0.162 0.000 2.709 42 V HA 0.336 4.457 4.120 0.002 0.000 0.308 42 V C -0.423 175.611 176.094 -0.101 0.000 1.062 42 V CA -0.762 61.476 62.300 -0.104 0.000 0.901 42 V CB 2.103 33.884 31.823 -0.071 0.000 1.003 42 V HN 0.684 nan 8.190 nan 0.000 0.425 43 Q N 3.726 123.482 119.800 -0.074 0.000 2.295 43 Q HA 0.371 4.713 4.340 0.002 0.000 0.259 43 Q C -0.440 175.538 176.000 -0.036 0.000 0.976 43 Q CA 0.498 56.270 55.803 -0.052 0.000 0.923 43 Q CB 0.680 29.394 28.738 -0.040 0.000 1.185 43 Q HN 0.762 nan 8.270 nan 0.000 0.410 44 N N 1.898 120.584 118.700 -0.023 0.000 2.563 44 N HA 0.320 5.061 4.740 0.002 0.000 0.288 44 N C 0.303 175.806 175.510 -0.011 0.000 1.246 44 N CA -0.601 52.437 53.050 -0.020 0.000 0.946 44 N CB 0.684 39.161 38.487 -0.017 0.000 1.213 44 N HN 0.666 nan 8.380 nan 0.000 0.578 45 N N -0.495 118.197 118.700 -0.013 0.000 2.132 45 N HA -0.197 4.545 4.740 0.002 0.000 0.191 45 N C -0.522 174.988 175.510 -0.001 0.000 1.015 45 N CA 1.511 54.556 53.050 -0.009 0.000 0.864 45 N CB 0.033 38.513 38.487 -0.012 0.000 1.006 45 N HN 0.589 nan 8.380 nan 0.000 0.430 46 D N -1.506 118.898 120.400 0.006 0.000 2.602 46 D HA 0.101 4.742 4.640 0.002 0.000 0.265 46 D C -0.557 175.761 176.300 0.030 0.000 1.454 46 D CA -0.310 53.699 54.000 0.014 0.000 0.795 46 D CB -0.126 40.681 40.800 0.012 0.000 1.140 46 D HN 0.118 nan 8.370 nan 0.000 0.486 47 S N -1.835 113.886 115.700 0.036 0.000 2.615 47 S HA 0.625 5.097 4.470 0.002 0.000 0.268 47 S C -1.090 173.545 174.600 0.058 0.000 1.146 47 S CA -0.740 57.500 58.200 0.067 0.000 0.818 47 S CB 1.466 64.727 63.200 0.101 0.000 1.111 47 S HN -0.087 nan 8.310 nan 0.000 0.465 48 T N 1.800 116.410 114.554 0.093 0.000 2.823 48 T HA 0.582 4.933 4.350 0.002 0.000 0.279 48 T C -1.037 173.704 174.700 0.069 0.000 0.998 48 T CA -0.657 61.451 62.100 0.013 0.000 0.994 48 T CB 1.178 70.031 68.868 -0.024 0.000 0.960 48 T HN 0.607 nan 8.240 nan 0.000 0.448 49 E N 1.976 122.152 120.200 -0.040 0.000 2.183 49 E HA 0.407 4.759 4.350 0.002 0.000 0.271 49 E C -1.254 175.328 176.600 -0.029 0.000 0.919 49 E CA -0.706 55.757 56.400 0.104 0.000 0.781 49 E CB 1.899 31.659 29.700 0.100 0.000 1.140 49 E HN 0.582 nan 8.360 nan 0.000 0.402 50 Y N 0.327 120.758 120.300 0.218 0.000 2.429 50 Y HA 0.485 5.036 4.550 0.002 0.000 0.342 50 Y C 0.978 177.010 175.900 0.220 0.000 1.004 50 Y CA -0.097 58.140 58.100 0.229 0.000 1.075 50 Y CB 2.178 40.831 38.460 0.323 0.000 1.214 50 Y HN 0.858 nan 8.280 nan 0.000 0.455 51 G N 1.377 110.367 108.800 0.316 0.000 2.697 51 G HA2 -0.335 3.626 3.960 0.002 0.000 0.240 51 G HA3 -0.335 3.626 3.960 0.002 0.000 0.240 51 G C 0.458 175.422 174.900 0.106 0.000 1.346 51 G CA 0.143 45.373 45.100 0.217 0.000 0.887 51 G HN 0.842 nan 8.290 nan 0.000 0.569 52 L N -1.384 119.846 121.223 0.011 0.000 2.043 52 L HA 0.127 4.469 4.340 0.002 0.000 0.212 52 L C 2.351 179.065 176.870 -0.260 0.000 1.075 52 L CA 2.750 57.483 54.840 -0.178 0.000 0.752 52 L CB -0.303 41.544 42.059 -0.354 0.000 0.891 52 L HN 0.501 nan 8.230 nan 0.000 0.432 53 F N -0.645 119.358 119.950 0.088 0.000 2.693 53 F HA 0.205 4.733 4.527 0.003 0.000 0.303 53 F C 0.791 176.852 175.800 0.436 0.000 1.097 53 F CA -0.580 57.559 58.000 0.232 0.000 1.330 53 F CB -0.206 38.872 39.000 0.130 0.000 1.067 53 F HN 0.024 nan 8.300 nan 0.000 0.565 54 Q N 1.128 121.156 119.800 0.379 0.000 2.431 54 Q HA -0.220 4.121 4.340 0.002 0.000 0.344 54 Q C -0.244 176.011 176.000 0.425 0.000 1.384 54 Q CA 0.653 56.657 55.803 0.335 0.000 0.984 54 Q CB -1.791 27.100 28.738 0.255 0.000 1.204 54 Q HN 0.461 nan 8.270 nan 0.000 0.392 55 I N 1.808 122.588 120.570 0.350 0.000 2.416 55 I HA 0.048 4.219 4.170 0.002 0.000 0.288 55 I C 1.408 177.829 176.117 0.508 0.000 1.051 55 I CA -0.094 61.385 61.300 0.297 0.000 1.375 55 I CB 0.507 38.465 38.000 -0.070 0.000 1.407 55 I HN 0.263 nan 8.210 nan 0.000 0.516 56 N N 5.789 124.847 118.700 0.596 0.000 2.493 56 N HA 0.062 4.804 4.740 0.002 0.000 0.275 56 N C 0.072 175.848 175.510 0.444 0.000 1.186 56 N CA -0.656 52.701 53.050 0.512 0.000 0.978 56 N CB 0.883 39.619 38.487 0.415 0.000 1.184 56 N HN 0.631 nan 8.380 nan 0.000 0.487 57 N N 0.572 119.491 118.700 0.364 0.000 2.313 57 N HA -0.059 4.682 4.740 0.002 0.000 0.207 57 N C 0.519 176.111 175.510 0.136 0.000 1.141 57 N CA 0.168 53.364 53.050 0.244 0.000 0.830 57 N CB 0.254 38.912 38.487 0.284 0.000 1.008 57 N HN 0.656 nan 8.380 nan 0.000 0.481 58 K N -0.065 120.400 120.400 0.108 0.000 2.287 58 K HA 0.199 4.520 4.320 0.002 0.000 0.199 58 K C 0.721 177.271 176.600 -0.084 0.000 1.061 58 K CA 0.288 56.592 56.287 0.028 0.000 0.976 58 K CB 0.370 32.893 32.500 0.039 0.000 0.898 58 K HN 0.016 nan 8.250 nan 0.000 0.492 59 I N -1.083 119.360 120.570 -0.211 0.000 3.971 59 I HA 0.031 4.202 4.170 0.002 0.000 0.303 59 I C 1.359 177.042 176.117 -0.723 0.000 1.233 59 I CA 0.377 61.330 61.300 -0.579 0.000 1.346 59 I CB -0.847 36.580 38.000 -0.954 0.000 1.273 59 I HN 0.186 nan 8.210 nan 0.000 0.448 60 W N 1.871 123.212 121.300 0.067 0.000 2.580 60 W HA 0.069 4.730 4.660 0.002 0.000 0.287 60 W C 1.358 177.945 176.519 0.112 0.000 1.175 60 W CA 0.229 57.616 57.345 0.069 0.000 1.409 60 W CB -0.242 29.245 29.460 0.044 0.000 1.101 60 W HN 0.152 nan 8.180 nan 0.000 0.558 61 c N -0.445 118.337 118.600 0.304 0.000 3.044 61 c HA 0.842 5.413 4.570 0.002 0.000 0.315 61 c C -0.555 173.569 174.090 0.057 0.000 1.320 61 c CA -1.537 54.894 56.329 0.171 0.000 1.582 61 c CB 1.364 43.987 42.510 0.188 0.000 2.039 61 c HN 0.037 nan 8.230 nan 0.000 0.466 62 K N 1.200 121.587 120.400 -0.022 0.000 2.221 62 K HA 0.688 5.010 4.320 0.002 0.000 0.258 62 K C -0.691 175.862 176.600 -0.077 0.000 0.944 62 K CA 0.075 56.346 56.287 -0.027 0.000 0.823 62 K CB 1.008 33.496 32.500 -0.020 0.000 1.113 62 K HN 0.986 nan 8.250 nan 0.000 0.431 63 D N 0.792 121.169 120.400 -0.038 0.000 2.714 63 D HA 0.178 4.819 4.640 0.002 0.000 0.278 63 D C 0.119 176.420 176.300 0.002 0.000 1.102 63 D CA -0.557 53.417 54.000 -0.042 0.000 1.108 63 D CB 0.322 41.114 40.800 -0.013 0.000 1.444 63 D HN 0.468 nan 8.370 nan 0.000 0.568 64 D N -0.622 119.788 120.400 0.017 0.000 2.178 64 D HA -0.209 4.432 4.640 0.002 0.000 0.202 64 D C 1.621 177.931 176.300 0.016 0.000 0.974 64 D CA 1.543 55.551 54.000 0.015 0.000 0.841 64 D CB -0.479 40.334 40.800 0.021 0.000 0.953 64 D HN 0.530 nan 8.370 nan 0.000 0.478 65 Q N -0.506 119.320 119.800 0.043 0.000 2.079 65 Q HA -0.057 4.285 4.340 0.002 0.000 0.200 65 Q C 0.440 176.441 176.000 0.000 0.000 0.974 65 Q CA 1.128 56.950 55.803 0.031 0.000 0.840 65 Q CB -0.155 28.623 28.738 0.068 0.000 0.898 65 Q HN 0.118 nan 8.270 nan 0.000 0.430 66 N N -0.084 118.625 118.700 0.015 0.000 2.746 66 N HA 0.180 4.921 4.740 0.002 0.000 0.250 66 N C -2.457 173.057 175.510 0.007 0.000 1.146 66 N CA -2.143 50.901 53.050 -0.009 0.000 0.828 66 N CB 1.284 39.790 38.487 0.031 0.000 1.158 66 N HN -0.164 nan 8.380 nan 0.000 0.519 67 P HA 0.038 nan 4.420 nan 0.000 0.242 67 P C 0.225 177.639 177.300 0.191 0.000 1.197 67 P CA 0.745 63.874 63.100 0.049 0.000 0.765 67 P CB 0.223 31.939 31.700 0.025 0.000 0.936 68 H N -1.648 117.418 119.070 -0.008 0.000 2.526 68 H HA 0.193 4.750 4.556 0.003 0.000 0.274 68 H C 0.620 175.933 175.328 -0.026 0.000 0.999 68 H CA -0.632 55.407 56.048 -0.016 0.000 1.157 68 H CB -0.629 29.125 29.762 -0.014 0.000 1.407 68 H HN 0.035 nan 8.280 nan 0.000 0.568 69 S N 0.542 116.297 115.700 0.092 0.000 2.558 69 S HA -0.064 4.408 4.470 0.002 0.000 0.288 69 S C 1.774 176.362 174.600 -0.019 0.000 1.318 69 S CA -0.358 57.856 58.200 0.024 0.000 1.056 69 S CB 0.712 63.926 63.200 0.023 0.000 0.853 69 S HN 0.552 nan 8.310 nan 0.000 0.505 70 R N 3.321 123.775 120.500 -0.076 0.000 2.237 70 R HA -0.110 4.232 4.340 0.002 0.000 0.219 70 R C 0.596 176.845 176.300 -0.086 0.000 1.080 70 R CA 1.042 57.080 56.100 -0.103 0.000 0.995 70 R CB -0.372 29.824 30.300 -0.173 0.000 0.875 70 R HN 0.868 nan 8.270 nan 0.000 0.462 71 N N 0.444 119.103 118.700 -0.068 0.000 2.705 71 N HA -0.213 4.529 4.740 0.002 0.000 0.255 71 N C 0.276 175.787 175.510 0.000 0.000 1.008 71 N CA 0.592 53.633 53.050 -0.014 0.000 0.742 71 N CB -1.194 37.290 38.487 -0.005 0.000 0.906 71 N HN 0.429 nan 8.380 nan 0.000 0.541 72 I N -1.249 119.302 120.570 -0.031 0.000 2.286 72 I HA -0.303 3.869 4.170 0.002 0.000 0.248 72 I C 1.956 178.163 176.117 0.149 0.000 1.115 72 I CA 1.166 62.481 61.300 0.026 0.000 1.392 72 I CB -0.225 37.738 38.000 -0.061 0.000 1.065 72 I HN 0.456 nan 8.210 nan 0.000 0.418 73 c N 0.303 119.045 118.600 0.237 0.000 2.576 73 c HA 0.035 4.607 4.570 0.002 0.000 0.267 73 c C 1.293 175.461 174.090 0.129 0.000 1.364 73 c CA -0.096 56.368 56.329 0.224 0.000 1.723 73 c CB -2.256 40.456 42.510 0.336 0.000 1.778 73 c HN 0.638 nan 8.230 nan 0.000 0.572 74 N N 0.626 119.375 118.700 0.083 0.000 2.696 74 N HA -0.209 4.533 4.740 0.002 0.000 0.256 74 N C -0.669 174.843 175.510 0.004 0.000 1.031 74 N CA 0.368 53.437 53.050 0.031 0.000 0.730 74 N CB -0.718 37.783 38.487 0.025 0.000 0.894 74 N HN 0.701 nan 8.380 nan 0.000 0.544 75 I N -0.253 120.304 120.570 -0.020 0.000 2.984 75 I HA 0.193 4.365 4.170 0.002 0.000 0.303 75 I C -0.542 175.464 176.117 -0.185 0.000 1.381 75 I CA -0.670 60.563 61.300 -0.112 0.000 0.988 75 I CB 2.060 39.964 38.000 -0.159 0.000 1.307 75 I HN 0.124 nan 8.210 nan 0.000 0.460 76 S N 3.095 118.648 115.700 -0.244 0.000 2.548 76 S HA 0.154 4.625 4.470 0.002 0.000 0.277 76 S C 1.031 175.349 174.600 -0.470 0.000 1.315 76 S CA -0.500 57.540 58.200 -0.267 0.000 1.050 76 S CB 0.839 63.916 63.200 -0.204 0.000 0.918 76 S HN 0.749 nan 8.310 nan 0.000 0.497 77 c N 3.339 121.651 118.600 -0.480 0.000 2.413 77 c HA -0.076 4.495 4.570 0.002 0.000 0.277 77 c C 2.361 176.065 174.090 -0.643 0.000 1.265 77 c CA 0.944 56.852 56.329 -0.702 0.000 1.752 77 c CB -1.345 40.468 42.510 -1.162 0.000 1.998 77 c HN 1.011 nan 8.230 nan 0.000 0.489 78 D N 0.778 120.918 120.400 -0.434 0.000 2.354 78 D HA -0.167 4.475 4.640 0.002 0.000 0.216 78 D C 1.656 177.859 176.300 -0.162 0.000 0.970 78 D CA 1.067 54.954 54.000 -0.187 0.000 0.905 78 D CB -0.529 40.211 40.800 -0.100 0.000 0.903 78 D HN 0.286 nan 8.370 nan 0.000 0.508 79 K N -0.217 119.978 120.400 -0.341 0.000 2.439 79 K HA 0.024 4.345 4.320 0.002 0.000 0.197 79 K C 1.078 177.590 176.600 -0.147 0.000 1.041 79 K CA 0.148 56.259 56.287 -0.293 0.000 0.970 79 K CB -0.330 31.915 32.500 -0.425 0.000 0.773 79 K HN 0.401 nan 8.250 nan 0.000 0.479 80 F N -0.156 119.814 119.950 0.034 0.000 2.660 80 F HA 0.151 4.679 4.527 0.002 0.000 0.302 80 F C 1.342 177.216 175.800 0.124 0.000 1.103 80 F CA -0.241 57.817 58.000 0.096 0.000 1.340 80 F CB 0.282 39.369 39.000 0.146 0.000 1.048 80 F HN -0.171 nan 8.300 nan 0.000 0.551 81 L N -0.168 121.196 121.223 0.235 0.000 2.693 81 L HA 0.136 4.477 4.340 0.002 0.000 0.235 81 L C 0.326 177.270 176.870 0.124 0.000 1.127 81 L CA -0.298 54.657 54.840 0.192 0.000 0.914 81 L CB -0.349 41.823 42.059 0.189 0.000 1.193 81 L HN 0.093 nan 8.230 nan 0.000 0.502 82 D N -2.161 118.303 120.400 0.106 0.000 2.539 82 D HA 0.016 4.657 4.640 0.002 0.000 0.280 82 D C 0.529 176.872 176.300 0.071 0.000 1.208 82 D CA -0.504 53.540 54.000 0.072 0.000 1.088 82 D CB 0.550 41.379 40.800 0.049 0.000 1.149 82 D HN -0.219 nan 8.370 nan 0.000 0.596 83 D N -1.562 118.867 120.400 0.050 0.000 2.350 83 D HA -0.040 4.601 4.640 0.002 0.000 0.213 83 D C -0.536 175.785 176.300 0.035 0.000 1.031 83 D CA 0.220 54.244 54.000 0.039 0.000 0.861 83 D CB 0.214 41.030 40.800 0.028 0.000 0.926 83 D HN 0.297 nan 8.370 nan 0.000 0.520 84 D N 1.081 121.506 120.400 0.042 0.000 2.380 84 D HA 0.021 4.662 4.640 0.002 0.000 0.230 84 D C 0.862 177.197 176.300 0.058 0.000 1.154 84 D CA -0.467 53.555 54.000 0.036 0.000 0.859 84 D CB 0.989 41.806 40.800 0.029 0.000 1.045 84 D HN -0.132 nan 8.370 nan 0.000 0.495 85 L N 3.566 124.815 121.223 0.043 0.000 2.599 85 L HA 0.025 4.367 4.340 0.002 0.000 0.230 85 L C 2.168 179.066 176.870 0.048 0.000 1.141 85 L CA 0.654 55.530 54.840 0.061 0.000 0.877 85 L CB -1.093 40.986 42.059 0.032 0.000 1.009 85 L HN 0.402 nan 8.230 nan 0.000 0.447 86 T N 0.147 114.716 114.554 0.026 0.000 2.684 86 T HA -0.193 4.159 4.350 0.002 0.000 0.267 86 T C 1.380 176.090 174.700 0.017 0.000 1.036 86 T CA 1.805 63.904 62.100 -0.002 0.000 1.148 86 T CB -0.196 68.667 68.868 -0.008 0.000 0.863 86 T HN 0.481 nan 8.240 nan 0.000 0.436 87 D N 1.463 121.912 120.400 0.081 0.000 2.194 87 D HA -0.053 4.588 4.640 0.002 0.000 0.204 87 D C 1.394 177.840 176.300 0.244 0.000 0.964 87 D CA 0.739 54.825 54.000 0.143 0.000 0.846 87 D CB -0.711 40.181 40.800 0.152 0.000 0.962 87 D HN 0.297 nan 8.370 nan 0.000 0.490 88 D N 0.652 121.202 120.400 0.249 0.000 2.104 88 D HA -0.109 4.533 4.640 0.002 0.000 0.194 88 D C 2.039 178.260 176.300 -0.132 0.000 0.994 88 D CA 0.911 54.951 54.000 0.066 0.000 0.830 88 D CB -0.239 40.672 40.800 0.184 0.000 0.959 88 D HN 0.250 nan 8.370 nan 0.000 0.452 89 I N 0.170 120.670 120.570 -0.118 0.000 2.286 89 I HA -0.223 3.949 4.170 0.002 0.000 0.248 89 I C 2.173 178.070 176.117 -0.367 0.000 1.115 89 I CA 0.595 61.696 61.300 -0.331 0.000 1.392 89 I CB -0.082 37.758 38.000 -0.267 0.000 1.065 89 I HN -0.049 nan 8.210 nan 0.000 0.418 90 V N -0.123 119.664 119.914 -0.211 0.000 2.343 90 V HA -0.348 3.773 4.120 0.002 0.000 0.247 90 V C 2.534 178.518 176.094 -0.183 0.000 1.051 90 V CA 1.970 64.159 62.300 -0.186 0.000 1.036 90 V CB -0.493 31.285 31.823 -0.076 0.000 0.654 90 V HN 0.652 nan 8.190 nan 0.000 0.451 91 c N 0.205 118.723 118.600 -0.136 0.000 2.446 91 c HA -0.007 4.565 4.570 0.002 0.000 0.277 91 c C 3.074 176.952 174.090 -0.353 0.000 1.275 91 c CA 0.669 56.909 56.329 -0.149 0.000 1.727 91 c CB -1.177 41.306 42.510 -0.045 0.000 2.010 91 c HN 0.584 nan 8.230 nan 0.000 0.486 92 A N 0.285 122.826 122.820 -0.464 0.000 1.940 92 A HA -0.196 4.126 4.320 0.002 0.000 0.219 92 A C 2.189 179.579 177.584 -0.323 0.000 1.176 92 A CA 1.844 53.581 52.037 -0.501 0.000 0.631 92 A CB -0.545 17.799 19.000 -1.094 0.000 0.814 92 A HN 0.769 nan 8.150 nan 0.000 0.446 93 K N -0.376 119.780 120.400 -0.406 0.000 2.097 93 K HA -0.109 4.212 4.320 0.002 0.000 0.205 93 K C 2.050 178.597 176.600 -0.088 0.000 1.050 93 K CA 1.559 57.650 56.287 -0.327 0.000 0.938 93 K CB -0.136 31.934 32.500 -0.717 0.000 0.718 93 K HN 0.398 nan 8.250 nan 0.000 0.442 94 K N 0.780 121.085 120.400 -0.158 0.000 2.097 94 K HA -0.074 4.248 4.320 0.002 0.000 0.206 94 K C 1.992 178.463 176.600 -0.214 0.000 1.049 94 K CA 1.127 57.364 56.287 -0.083 0.000 0.933 94 K CB -0.035 32.454 32.500 -0.019 0.000 0.717 94 K HN 0.078 nan 8.250 nan 0.000 0.442 95 I N 0.446 120.675 120.570 -0.568 0.000 2.202 95 I HA -0.265 3.906 4.170 0.002 0.000 0.242 95 I C 2.201 178.107 176.117 -0.352 0.000 1.091 95 I CA 0.712 61.444 61.300 -0.947 0.000 1.368 95 I CB -0.152 36.978 38.000 -1.451 0.000 1.058 95 I HN 0.108 nan 8.210 nan 0.000 0.410 96 L N 0.820 122.024 121.223 -0.032 0.000 2.042 96 L HA -0.269 4.072 4.340 0.002 0.000 0.210 96 L C 1.955 178.899 176.870 0.122 0.000 1.076 96 L CA 2.028 56.982 54.840 0.190 0.000 0.749 96 L CB -0.637 41.693 42.059 0.452 0.000 0.893 96 L HN 0.198 nan 8.230 nan 0.000 0.432 97 D N -0.608 119.870 120.400 0.130 0.000 2.117 97 D HA -0.166 4.475 4.640 0.002 0.000 0.197 97 D C 2.167 178.520 176.300 0.088 0.000 0.987 97 D CA 1.163 55.232 54.000 0.115 0.000 0.829 97 D CB 0.025 40.908 40.800 0.139 0.000 0.961 97 D HN 0.198 nan 8.370 nan 0.000 0.460 98 K N -0.261 120.196 120.400 0.095 0.000 2.166 98 K HA 0.031 4.352 4.320 0.002 0.000 0.201 98 K C 1.872 178.549 176.600 0.128 0.000 1.052 98 K CA 0.476 56.850 56.287 0.145 0.000 0.969 98 K CB 0.171 32.853 32.500 0.303 0.000 0.761 98 K HN 0.203 nan 8.250 nan 0.000 0.459 99 V N -4.531 115.438 119.914 0.091 0.000 3.548 99 V HA 0.507 4.629 4.120 0.002 0.000 0.279 99 V C 0.741 176.862 176.094 0.044 0.000 1.446 99 V CA 0.052 62.403 62.300 0.084 0.000 1.023 99 V CB -0.197 31.710 31.823 0.140 0.000 0.820 99 V HN 0.227 nan 8.190 nan 0.000 0.438 100 G N 0.763 109.583 108.800 0.033 0.000 2.710 100 G HA2 -0.165 3.796 3.960 0.002 0.000 0.668 100 G HA3 -0.165 3.796 3.960 0.002 0.000 0.668 100 G C -0.033 174.922 174.900 0.091 0.000 1.320 100 G CA -0.075 45.060 45.100 0.058 0.000 0.860 100 G HN 0.530 nan 8.290 nan 0.000 0.538 101 I N 0.768 121.414 120.570 0.127 0.000 2.700 101 I HA -0.058 4.114 4.170 0.002 0.000 0.261 101 I C 2.126 178.357 176.117 0.191 0.000 1.219 101 I CA 1.483 62.913 61.300 0.217 0.000 1.463 101 I CB -0.159 37.883 38.000 0.070 0.000 1.092 101 I HN 0.493 nan 8.210 nan 0.000 0.452 102 N N -0.730 118.016 118.700 0.077 0.000 2.550 102 N HA -0.208 4.533 4.740 0.002 0.000 0.186 102 N C 1.577 177.079 175.510 -0.013 0.000 1.110 102 N CA 0.623 53.686 53.050 0.022 0.000 0.912 102 N CB -0.264 38.212 38.487 -0.018 0.000 0.968 102 N HN 0.520 nan 8.380 nan 0.000 0.448 103 Y N -0.164 120.008 120.300 -0.213 0.000 2.200 103 Y HA -0.157 4.395 4.550 0.002 0.000 0.290 103 Y C 1.785 177.460 175.900 -0.375 0.000 1.137 103 Y CA 1.594 59.428 58.100 -0.444 0.000 1.163 103 Y CB -0.043 37.834 38.460 -0.972 0.000 0.988 103 Y HN 0.073 nan 8.280 nan 0.000 0.518 104 W N -0.398 120.998 121.300 0.159 0.000 2.640 104 W HA 0.275 4.936 4.660 0.002 0.000 0.271 104 W C -0.287 176.280 176.519 0.081 0.000 1.218 104 W CA 0.058 57.479 57.345 0.127 0.000 1.382 104 W CB -0.161 29.432 29.460 0.222 0.000 1.067 104 W HN -0.153 nan 8.180 nan 0.000 0.590 105 L N 0.395 121.758 121.223 0.234 0.000 2.313 105 L HA 0.441 4.783 4.340 0.002 0.000 0.283 105 L C 1.350 178.210 176.870 -0.017 0.000 1.013 105 L CA -0.509 54.364 54.840 0.055 0.000 0.816 105 L CB 1.607 43.654 42.059 -0.019 0.000 1.236 105 L HN -0.243 nan 8.230 nan 0.000 0.419 106 A N 2.564 125.364 122.820 -0.033 0.000 1.933 106 A HA -0.054 4.267 4.320 0.002 0.000 0.218 106 A C 0.680 178.025 177.584 -0.398 0.000 1.175 106 A CA 1.270 53.218 52.037 -0.149 0.000 0.628 106 A CB -0.203 18.774 19.000 -0.038 0.000 0.814 106 A HN 0.717 nan 8.150 nan 0.000 0.444 107 H N -1.815 117.242 119.070 -0.022 0.000 2.966 107 H HA 0.178 4.735 4.556 0.002 0.000 0.347 107 H C 0.304 175.602 175.328 -0.049 0.000 1.048 107 H CA 0.025 56.058 56.048 -0.025 0.000 1.295 107 H CB 1.638 31.389 29.762 -0.018 0.000 1.744 107 H HN 0.455 nan 8.280 nan 0.000 0.513 108 K N 1.044 121.482 120.400 0.064 0.000 2.281 108 K HA -0.037 4.285 4.320 0.002 0.000 0.203 108 K C 1.650 178.247 176.600 -0.006 0.000 1.046 108 K CA 1.478 57.766 56.287 0.000 0.000 0.938 108 K CB 0.121 32.614 32.500 -0.011 0.000 0.737 108 K HN 0.351 nan 8.250 nan 0.000 0.458 109 A N 1.744 124.583 122.820 0.032 0.000 2.024 109 A HA -0.072 4.249 4.320 0.002 0.000 0.220 109 A C 2.113 179.704 177.584 0.011 0.000 1.164 109 A CA 1.176 53.222 52.037 0.015 0.000 0.643 109 A CB -0.669 18.335 19.000 0.006 0.000 0.806 109 A HN 0.347 nan 8.150 nan 0.000 0.451 110 L N -1.556 119.666 121.223 -0.002 0.000 2.081 110 L HA -0.268 4.073 4.340 0.002 0.000 0.212 110 L C 1.927 178.791 176.870 -0.011 0.000 1.080 110 L CA 1.461 56.285 54.840 -0.026 0.000 0.754 110 L CB -0.275 41.692 42.059 -0.152 0.000 0.893 110 L HN 0.532 nan 8.230 nan 0.000 0.433 111 c N -2.146 116.417 118.600 -0.061 0.000 3.491 111 c HA 0.117 4.689 4.570 0.002 0.000 0.298 111 c C 2.138 176.196 174.090 -0.054 0.000 1.424 111 c CA 0.076 56.355 56.329 -0.083 0.000 1.772 111 c CB -0.265 42.106 42.510 -0.231 0.000 2.447 111 c HN 0.529 nan 8.230 nan 0.000 0.670 112 S N -0.152 115.529 115.700 -0.032 0.000 2.660 112 S HA 0.264 4.736 4.470 0.002 0.000 0.227 112 S C -0.262 174.352 174.600 0.022 0.000 0.948 112 S CA 0.144 58.330 58.200 -0.022 0.000 0.948 112 S CB -0.012 63.167 63.200 -0.034 0.000 0.779 112 S HN 0.632 nan 8.310 nan 0.000 0.487 113 E N 0.996 121.233 120.200 0.061 0.000 2.393 113 E HA 0.505 4.856 4.350 0.002 0.000 0.273 113 E C -0.964 175.713 176.600 0.128 0.000 0.918 113 E CA -0.965 55.481 56.400 0.076 0.000 0.773 113 E CB 1.169 30.903 29.700 0.057 0.000 1.275 113 E HN 0.120 nan 8.360 nan 0.000 0.451 114 K N 1.655 122.111 120.400 0.093 0.000 3.311 114 K HA -0.243 4.079 4.320 0.002 0.000 0.270 114 K C 0.503 177.193 176.600 0.150 0.000 0.927 114 K CA 0.105 56.443 56.287 0.084 0.000 0.706 114 K CB -1.416 31.116 32.500 0.054 0.000 1.418 114 K HN 0.532 nan 8.250 nan 0.000 0.459 115 L N -0.327 121.007 121.223 0.186 0.000 2.201 115 L HA -0.176 4.166 4.340 0.002 0.000 0.212 115 L C 2.018 179.029 176.870 0.235 0.000 1.105 115 L CA 1.290 56.311 54.840 0.302 0.000 0.775 115 L CB -0.243 41.938 42.059 0.202 0.000 0.913 115 L HN 0.264 nan 8.230 nan 0.000 0.440 116 D N 0.073 120.530 120.400 0.095 0.000 2.265 116 D HA -0.232 4.410 4.640 0.002 0.000 0.208 116 D C 2.215 178.482 176.300 -0.055 0.000 0.977 116 D CA 0.843 54.861 54.000 0.030 0.000 0.871 116 D CB 0.121 40.920 40.800 -0.002 0.000 0.925 116 D HN 0.498 nan 8.370 nan 0.000 0.485 117 Q N -1.344 118.357 119.800 -0.166 0.000 2.435 117 Q HA -0.098 4.244 4.340 0.002 0.000 0.207 117 Q C 0.987 176.688 176.000 -0.499 0.000 0.956 117 Q CA 0.576 56.145 55.803 -0.390 0.000 0.917 117 Q CB -0.412 27.982 28.738 -0.574 0.000 0.997 117 Q HN 0.444 nan 8.270 nan 0.000 0.497 118 W N 0.451 121.756 121.300 0.008 0.000 3.278 118 W HA 0.303 4.964 4.660 0.002 0.000 0.308 118 W C -0.511 176.028 176.519 0.033 0.000 1.253 118 W CA -0.988 56.389 57.345 0.053 0.000 1.759 118 W CB 0.692 30.223 29.460 0.119 0.000 1.093 118 W HN 0.018 nan 8.180 nan 0.000 0.648 119 L N 0.923 122.177 121.223 0.051 0.000 2.305 119 L HA 0.151 4.492 4.340 0.002 0.000 0.281 119 L C 0.460 177.070 176.870 -0.433 0.000 1.085 119 L CA -1.301 53.377 54.840 -0.269 0.000 0.813 119 L CB 0.174 42.132 42.059 -0.167 0.000 1.157 119 L HN -0.097 nan 8.230 nan 0.000 0.436 120 c N 4.112 122.205 118.600 -0.846 0.000 2.624 120 c HA 0.152 4.723 4.570 0.002 0.000 0.397 120 c C 1.593 175.474 174.090 -0.348 0.000 1.331 120 c CA -0.592 55.444 56.329 -0.490 0.000 1.716 120 c CB -0.845 41.391 42.510 -0.457 0.000 2.452 120 c HN 0.949 nan 8.230 nan 0.000 0.586 121 E N 3.006 123.079 120.200 -0.211 0.000 2.153 121 E HA -0.115 4.237 4.350 0.002 0.000 0.194 121 E C 1.346 177.880 176.600 -0.109 0.000 0.988 121 E CA 1.190 57.502 56.400 -0.146 0.000 0.811 121 E CB -0.052 29.581 29.700 -0.112 0.000 0.746 121 E HN 0.629 nan 8.360 nan 0.000 0.466 122 K N 0.401 120.742 120.400 -0.098 0.000 2.546 122 K HA 0.144 4.466 4.320 0.002 0.000 0.198 122 K C -0.106 176.463 176.600 -0.051 0.000 1.028 122 K CA 0.003 56.252 56.287 -0.062 0.000 1.150 122 K CB 0.062 32.534 32.500 -0.047 0.000 0.876 122 K HN 0.086 nan 8.250 nan 0.000 0.508 123 L N 0.000 121.180 121.223 -0.072 0.000 2.949 123 L HA 0.000 4.341 4.340 0.002 0.000 0.249 123 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 123 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502