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 1dmm_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFFRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.482 175.510 -0.046 0.000 1.280 2 N CA 0.000 53.029 53.050 -0.036 0.000 0.885 2 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 3 L N 2.194 123.388 121.223 -0.048 0.000 2.615 3 L HA 0.330 4.671 4.340 0.001 0.000 0.271 3 L C -1.629 175.214 176.870 -0.045 0.000 1.183 3 L CA -0.858 53.964 54.840 -0.031 0.000 0.933 3 L CB -0.089 41.961 42.059 -0.016 0.000 1.199 3 L HN 0.640 nan 8.230 nan 0.000 0.487 4 P HA 0.052 nan 4.420 nan 0.000 0.265 4 P C -0.429 176.818 177.300 -0.089 0.000 1.187 4 P CA -0.209 62.805 63.100 -0.143 0.000 0.766 4 P CB 0.055 31.553 31.700 -0.337 0.000 0.820 5 T N -1.216 113.296 114.554 -0.070 0.000 2.754 5 T HA 0.382 4.732 4.350 0.001 0.000 0.286 5 T C 1.579 176.260 174.700 -0.031 0.000 0.997 5 T CA -0.065 62.026 62.100 -0.014 0.000 0.982 5 T CB 0.335 69.201 68.868 -0.004 0.000 1.027 5 T HN 0.373 nan 8.240 nan 0.000 0.529 6 A N 0.006 122.840 122.820 0.023 0.000 1.908 6 A HA -0.154 4.166 4.320 0.001 0.000 0.218 6 A C 2.473 180.022 177.584 -0.057 0.000 1.181 6 A CA 1.946 53.956 52.037 -0.045 0.000 0.627 6 A CB -1.221 17.730 19.000 -0.082 0.000 0.818 6 A HN 0.925 nan 8.150 nan 0.000 0.445 7 Q N -0.836 118.944 119.800 -0.033 0.000 2.119 7 Q HA -0.181 4.160 4.340 0.001 0.000 0.201 7 Q C 1.999 177.954 176.000 -0.074 0.000 0.972 7 Q CA 1.641 57.418 55.803 -0.042 0.000 0.847 7 Q CB -0.096 28.628 28.738 -0.024 0.000 0.903 7 Q HN 0.800 nan 8.270 nan 0.000 0.433 8 E N -0.610 119.530 120.200 -0.100 0.000 2.107 8 E HA -0.138 4.212 4.350 0.001 0.000 0.191 8 E C 2.021 178.479 176.600 -0.237 0.000 0.982 8 E CA 1.067 57.378 56.400 -0.148 0.000 0.809 8 E CB 0.138 29.745 29.700 -0.156 0.000 0.756 8 E HN 0.128 nan 8.360 nan 0.000 0.459 9 V N 1.653 121.406 119.914 -0.269 0.000 2.332 9 V HA -0.306 3.815 4.120 0.001 0.000 0.248 9 V C 2.276 178.262 176.094 -0.179 0.000 1.055 9 V CA 1.852 63.938 62.300 -0.357 0.000 1.038 9 V CB -0.502 31.192 31.823 -0.214 0.000 0.651 9 V HN 0.280 nan 8.190 nan 0.000 0.450 10 Q N -0.174 119.565 119.800 -0.102 0.000 2.124 10 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 10 Q C 2.385 178.358 176.000 -0.045 0.000 0.977 10 Q CA 1.662 57.436 55.803 -0.048 0.000 0.850 10 Q CB -0.495 28.222 28.738 -0.035 0.000 0.901 10 Q HN 0.732 nan 8.270 nan 0.000 0.429 11 G N 0.743 109.501 108.800 -0.070 0.000 2.402 11 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 11 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 11 G C 1.410 176.279 174.900 -0.051 0.000 1.162 11 G CA 0.312 45.379 45.100 -0.054 0.000 0.777 11 G HN 0.151 nan 8.290 nan 0.000 0.539 12 L N -0.207 120.954 121.223 -0.104 0.000 2.056 12 L HA 0.005 4.345 4.340 0.001 0.000 0.207 12 L C 3.052 179.961 176.870 0.065 0.000 1.078 12 L CA 0.979 55.780 54.840 -0.065 0.000 0.749 12 L CB -0.242 41.661 42.059 -0.260 0.000 0.901 12 L HN 0.223 nan 8.230 nan 0.000 0.433 13 M N -1.162 118.479 119.600 0.068 0.000 2.254 13 M HA -0.107 4.373 4.480 0.001 0.000 0.265 13 M C 2.423 178.782 176.300 0.099 0.000 1.066 13 M CA 1.404 56.770 55.300 0.110 0.000 1.123 13 M CB -0.355 32.300 32.600 0.092 0.000 1.388 13 M HN 0.294 nan 8.290 nan 0.000 0.425 14 A N 0.433 123.285 122.820 0.052 0.000 1.898 14 A HA -0.156 4.165 4.320 0.001 0.000 0.216 14 A C 2.176 179.780 177.584 0.033 0.000 1.181 14 A CA 1.501 53.559 52.037 0.034 0.000 0.620 14 A CB -0.653 18.356 19.000 0.014 0.000 0.819 14 A HN 0.421 nan 8.150 nan 0.000 0.442 15 R N -1.843 118.680 120.500 0.037 0.000 2.083 15 R HA -0.219 4.121 4.340 0.001 0.000 0.237 15 R C 2.051 178.365 176.300 0.024 0.000 1.137 15 R CA 2.027 58.140 56.100 0.021 0.000 0.951 15 R CB -0.563 29.750 30.300 0.021 0.000 0.851 15 R HN 0.616 nan 8.270 nan 0.000 0.434 16 Y N 1.006 121.271 120.300 -0.059 0.000 2.102 16 Y HA -0.281 4.269 4.550 0.000 0.000 0.280 16 Y C 2.014 177.844 175.900 -0.117 0.000 1.178 16 Y CA 1.814 59.862 58.100 -0.085 0.000 1.146 16 Y CB -0.143 38.270 38.460 -0.078 0.000 0.968 16 Y HN 0.072 nan 8.280 nan 0.000 0.504 17 I N 0.327 120.869 120.570 -0.047 0.000 2.394 17 I HA -0.217 3.954 4.170 0.001 0.000 0.251 17 I C 2.195 178.219 176.117 -0.154 0.000 1.136 17 I CA 1.418 62.616 61.300 -0.170 0.000 1.425 17 I CB -1.194 36.734 38.000 -0.120 0.000 1.079 17 I HN 0.320 nan 8.210 nan 0.000 0.425 18 E N 0.951 121.089 120.200 -0.104 0.000 2.051 18 E HA -0.166 4.184 4.350 0.001 0.000 0.192 18 E C 2.366 178.895 176.600 -0.119 0.000 0.991 18 E CA 1.094 57.444 56.400 -0.083 0.000 0.799 18 E CB -0.170 29.498 29.700 -0.054 0.000 0.748 18 E HN 0.376 nan 8.360 nan 0.000 0.449 19 L N -0.438 120.681 121.223 -0.174 0.000 2.046 19 L HA -0.169 4.172 4.340 0.001 0.000 0.208 19 L C 2.319 179.051 176.870 -0.231 0.000 1.077 19 L CA 0.786 55.505 54.840 -0.203 0.000 0.747 19 L CB -0.494 41.409 42.059 -0.259 0.000 0.896 19 L HN 0.100 nan 8.230 nan 0.000 0.432 20 V N 0.067 119.790 119.914 -0.318 0.000 2.407 20 V HA -0.302 3.819 4.120 0.001 0.000 0.248 20 V C 2.191 178.219 176.094 -0.110 0.000 1.055 20 V CA 2.088 64.250 62.300 -0.231 0.000 1.049 20 V CB -0.458 31.214 31.823 -0.250 0.000 0.662 20 V HN 0.478 nan 8.190 nan 0.000 0.455 21 D N 0.454 120.795 120.400 -0.098 0.000 2.097 21 D HA -0.157 4.484 4.640 0.001 0.000 0.195 21 D C 2.033 178.307 176.300 -0.043 0.000 0.989 21 D CA 1.901 55.872 54.000 -0.049 0.000 0.827 21 D CB -0.079 40.698 40.800 -0.039 0.000 0.966 21 D HN 0.367 nan 8.370 nan 0.000 0.456 22 V N -3.011 116.870 119.914 -0.056 0.000 2.719 22 V HA 0.288 4.408 4.120 0.001 0.000 0.252 22 V C 1.695 177.763 176.094 -0.044 0.000 1.065 22 V CA 1.024 63.297 62.300 -0.044 0.000 1.086 22 V CB -0.685 31.111 31.823 -0.045 0.000 0.700 22 V HN 0.371 nan 8.190 nan 0.000 0.467 23 G N 0.585 109.349 108.800 -0.061 0.000 2.165 23 G HA2 -0.228 3.733 3.960 0.001 0.000 0.226 23 G HA3 -0.228 3.733 3.960 0.001 0.000 0.226 23 G C -0.125 174.742 174.900 -0.056 0.000 1.035 23 G CA 0.244 45.313 45.100 -0.052 0.000 0.744 23 G HN 0.630 nan 8.290 nan 0.000 0.501 24 D N 0.351 120.704 120.400 -0.078 0.000 2.508 24 D HA 0.366 5.006 4.640 0.001 0.000 0.224 24 D C 1.898 178.143 176.300 -0.091 0.000 1.171 24 D CA -0.488 53.470 54.000 -0.070 0.000 1.006 24 D CB -0.231 40.529 40.800 -0.068 0.000 1.073 24 D HN 0.336 nan 8.370 nan 0.000 0.513 25 I N 1.804 122.334 120.570 -0.066 0.000 2.151 25 I HA -0.301 3.869 4.170 0.001 0.000 0.243 25 I C 2.160 178.240 176.117 -0.061 0.000 1.080 25 I CA 1.229 62.489 61.300 -0.066 0.000 1.339 25 I CB 0.034 38.036 38.000 0.002 0.000 1.039 25 I HN 0.345 nan 8.210 nan 0.000 0.409 26 E N 0.474 120.654 120.200 -0.032 0.000 2.110 26 E HA -0.214 4.137 4.350 0.001 0.000 0.193 26 E C 2.300 178.884 176.600 -0.026 0.000 0.988 26 E CA 1.252 57.642 56.400 -0.018 0.000 0.804 26 E CB -0.197 29.498 29.700 -0.008 0.000 0.745 26 E HN 0.559 nan 8.360 nan 0.000 0.458 27 A N 0.706 123.499 122.820 -0.046 0.000 1.968 27 A HA -0.094 4.227 4.320 0.001 0.000 0.217 27 A C 2.097 179.645 177.584 -0.060 0.000 1.169 27 A CA 0.705 52.715 52.037 -0.045 0.000 0.638 27 A CB -0.339 18.629 19.000 -0.054 0.000 0.812 27 A HN 0.118 nan 8.150 nan 0.000 0.446 28 I N -0.440 120.054 120.570 -0.127 0.000 2.163 28 I HA -0.201 3.970 4.170 0.001 0.000 0.240 28 I C 2.321 178.431 176.117 -0.011 0.000 1.081 28 I CA 1.088 62.277 61.300 -0.185 0.000 1.353 28 I CB -0.339 37.369 38.000 -0.486 0.000 1.054 28 I HN 0.133 nan 8.210 nan 0.000 0.407 29 V N 0.387 120.284 119.914 -0.027 0.000 2.380 29 V HA -0.336 3.785 4.120 0.001 0.000 0.251 29 V C 2.345 178.529 176.094 0.151 0.000 1.063 29 V CA 2.030 64.383 62.300 0.089 0.000 1.055 29 V CB -0.684 31.167 31.823 0.047 0.000 0.657 29 V HN 0.469 nan 8.190 nan 0.000 0.455 30 Q N -1.148 118.701 119.800 0.082 0.000 2.435 30 Q HA 0.029 4.369 4.340 0.001 0.000 0.207 30 Q C 1.988 178.036 176.000 0.080 0.000 0.956 30 Q CA 0.973 56.819 55.803 0.072 0.000 0.917 30 Q CB -0.119 28.640 28.738 0.035 0.000 0.997 30 Q HN 0.582 nan 8.270 nan 0.000 0.497 31 M N -0.760 118.891 119.600 0.086 0.000 2.492 31 M HA -0.002 4.478 4.480 0.001 0.000 0.262 31 M C -0.406 175.863 176.300 -0.053 0.000 1.090 31 M CA 0.393 55.709 55.300 0.025 0.000 1.110 31 M CB 0.333 32.945 32.600 0.019 0.000 1.407 31 M HN 0.086 nan 8.290 nan 0.000 0.470 32 Y N 0.126 120.450 120.300 0.041 0.000 2.307 32 Y HA 0.418 4.968 4.550 0.000 0.000 0.324 32 Y C 0.708 176.614 175.900 0.010 0.000 1.238 32 Y CA -1.115 56.993 58.100 0.014 0.000 1.280 32 Y CB 0.555 39.025 38.460 0.016 0.000 1.248 32 Y HN 0.032 nan 8.280 nan 0.000 0.508 33 A N 1.784 124.695 122.820 0.152 0.000 2.425 33 A HA 0.020 4.340 4.320 0.001 0.000 0.242 33 A C 1.376 179.004 177.584 0.073 0.000 1.077 33 A CA 0.079 52.174 52.037 0.098 0.000 0.781 33 A CB -0.041 19.007 19.000 0.080 0.000 1.020 33 A HN 0.941 nan 8.150 nan 0.000 0.494 34 D N 0.630 121.056 120.400 0.044 0.000 2.182 34 D HA -0.211 4.429 4.640 0.001 0.000 0.201 34 D C 0.064 176.343 176.300 -0.034 0.000 0.986 34 D CA 1.602 55.613 54.000 0.018 0.000 0.847 34 D CB -0.149 40.665 40.800 0.022 0.000 0.942 34 D HN 0.628 nan 8.370 nan 0.000 0.467 35 D N 0.277 120.641 120.400 -0.060 0.000 2.593 35 D HA 0.336 4.976 4.640 0.001 0.000 0.241 35 D C 0.383 176.423 176.300 -0.432 0.000 1.257 35 D CA -0.611 53.252 54.000 -0.228 0.000 0.828 35 D CB -0.049 40.786 40.800 0.059 0.000 1.049 35 D HN 0.286 nan 8.370 nan 0.000 0.490 36 A N 0.677 123.363 122.820 -0.223 0.000 2.492 36 A HA 0.484 4.804 4.320 0.001 0.000 0.236 36 A C 0.724 178.161 177.584 -0.245 0.000 1.078 36 A CA 0.264 52.231 52.037 -0.117 0.000 0.773 36 A CB 0.092 19.162 19.000 0.117 0.000 1.023 36 A HN 0.400 nan 8.150 nan 0.000 0.504 37 T N -1.519 112.982 114.554 -0.088 0.000 2.887 37 T HA 0.634 4.985 4.350 0.001 0.000 0.288 37 T C -0.822 173.839 174.700 -0.065 0.000 1.021 37 T CA -0.662 61.397 62.100 -0.069 0.000 1.000 37 T CB 1.277 70.175 68.868 0.050 0.000 1.034 37 T HN 0.773 nan 8.240 nan 0.000 0.467 38 V N 2.397 122.228 119.914 -0.139 0.000 2.735 38 V HA 0.564 4.684 4.120 0.001 0.000 0.310 38 V C -0.592 175.394 176.094 -0.180 0.000 1.061 38 V CA -0.792 61.403 62.300 -0.176 0.000 0.913 38 V CB 2.003 33.588 31.823 -0.398 0.000 1.005 38 V HN 1.043 nan 8.190 nan 0.000 0.428 39 E N 2.894 123.025 120.200 -0.114 0.000 2.331 39 E HA 0.403 4.753 4.350 0.001 0.000 0.243 39 E C -1.557 174.992 176.600 -0.086 0.000 0.925 39 E CA -0.348 55.987 56.400 -0.108 0.000 0.760 39 E CB 1.432 31.116 29.700 -0.026 0.000 1.254 39 E HN 0.573 nan 8.360 nan 0.000 0.419 40 D N 4.030 124.362 120.400 -0.113 0.000 2.479 40 D HA 0.228 4.868 4.640 0.001 0.000 0.246 40 D C -2.555 173.787 176.300 0.070 0.000 1.336 40 D CA -1.902 52.126 54.000 0.047 0.000 0.967 40 D CB 1.682 42.557 40.800 0.125 0.000 1.275 40 D HN 0.135 nan 8.370 nan 0.000 0.577 41 P HA 0.264 nan 4.420 nan 0.000 0.276 41 P C -0.096 177.004 177.300 -0.333 0.000 1.244 41 P CA -0.624 62.217 63.100 -0.433 0.000 0.801 41 P CB 0.639 31.579 31.700 -1.267 0.000 1.006 42 F N 1.122 120.801 119.950 -0.452 0.000 2.608 42 F HA 0.332 4.860 4.527 0.000 0.000 0.380 42 F C 1.405 177.017 175.800 -0.313 0.000 1.083 42 F CA 2.077 59.821 58.000 -0.427 0.000 1.266 42 F CB -0.114 38.437 39.000 -0.748 0.000 1.076 42 F HN 0.716 nan 8.300 nan 0.000 0.574 43 G N 3.485 111.624 108.800 -1.102 0.000 2.284 43 G HA2 -0.197 3.763 3.960 0.001 0.000 0.201 43 G HA3 -0.197 3.763 3.960 0.001 0.000 0.201 43 G C -0.099 174.525 174.900 -0.461 0.000 0.998 43 G CA -0.149 44.502 45.100 -0.748 0.000 0.651 43 G HN 0.715 nan 8.290 nan 0.000 0.489 44 Q N 1.734 121.297 119.800 -0.395 0.000 2.227 44 Q HA 0.603 4.943 4.340 0.001 0.000 0.245 44 Q C -2.126 173.737 176.000 -0.228 0.000 0.926 44 Q CA -1.803 53.845 55.803 -0.259 0.000 0.895 44 Q CB 1.423 30.035 28.738 -0.210 0.000 1.230 44 Q HN 0.254 nan 8.270 nan 0.000 0.450 45 P HA 0.074 nan 4.420 nan 0.000 0.266 45 P C -2.528 174.698 177.300 -0.123 0.000 1.195 45 P CA -0.846 62.175 63.100 -0.130 0.000 0.768 45 P CB -0.203 31.441 31.700 -0.094 0.000 0.838 46 P HA 0.269 nan 4.420 nan 0.000 0.276 46 P C -0.231 177.020 177.300 -0.081 0.000 1.252 46 P CA -0.298 62.744 63.100 -0.096 0.000 0.802 46 P CB 0.669 32.338 31.700 -0.052 0.000 1.035 47 I N -1.473 119.025 120.570 -0.120 0.000 2.493 47 I HA 0.603 4.774 4.170 0.001 0.000 0.298 47 I C -0.663 175.425 176.117 -0.048 0.000 0.998 47 I CA -0.906 60.336 61.300 -0.096 0.000 1.137 47 I CB 1.751 39.644 38.000 -0.180 0.000 1.310 47 I HN 0.331 nan 8.210 nan 0.000 0.445 48 H N 3.925 122.945 119.070 -0.084 0.000 2.538 48 H HA 0.732 5.288 4.556 0.000 0.000 0.353 48 H C -0.067 175.236 175.328 -0.041 0.000 1.109 48 H CA 0.686 56.700 56.048 -0.058 0.000 1.192 48 H CB 1.672 31.413 29.762 -0.036 0.000 1.555 48 H HN 1.245 nan 8.280 nan 0.000 0.518 49 G N 3.090 111.594 108.800 -0.495 0.000 2.705 49 G HA2 -0.221 3.740 3.960 0.001 0.000 0.686 49 G HA3 -0.221 3.740 3.960 0.001 0.000 0.686 49 G C 0.431 175.262 174.900 -0.115 0.000 1.285 49 G CA -0.129 44.824 45.100 -0.243 0.000 0.800 49 G HN 0.786 nan 8.290 nan 0.000 0.611 50 R N 0.036 120.499 120.500 -0.061 0.000 2.105 50 R HA -0.101 4.240 4.340 0.001 0.000 0.239 50 R C 2.482 178.789 176.300 0.012 0.000 1.135 50 R CA 1.910 58.000 56.100 -0.016 0.000 0.967 50 R CB -0.142 30.168 30.300 0.016 0.000 0.861 50 R HN 0.755 nan 8.270 nan 0.000 0.442 51 E N 0.685 120.896 120.200 0.019 0.000 2.031 51 E HA -0.255 4.095 4.350 0.001 0.000 0.193 51 E C 1.877 178.502 176.600 0.041 0.000 0.994 51 E CA 1.412 57.833 56.400 0.034 0.000 0.800 51 E CB 0.096 29.817 29.700 0.034 0.000 0.752 51 E HN 0.391 nan 8.360 nan 0.000 0.447 52 Q N -0.050 119.767 119.800 0.028 0.000 2.167 52 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 52 Q C 2.260 178.289 176.000 0.048 0.000 0.970 52 Q CA 1.072 56.894 55.803 0.032 0.000 0.855 52 Q CB 0.026 28.772 28.738 0.012 0.000 0.911 52 Q HN 0.396 nan 8.270 nan 0.000 0.438 53 I N 0.147 120.725 120.570 0.014 0.000 2.353 53 I HA -0.225 3.945 4.170 0.001 0.000 0.248 53 I C 2.318 178.620 176.117 0.309 0.000 1.119 53 I CA 0.783 62.121 61.300 0.063 0.000 1.417 53 I CB -0.274 37.650 38.000 -0.126 0.000 1.078 53 I HN 0.145 nan 8.210 nan 0.000 0.421 54 A N 0.779 123.717 122.820 0.196 0.000 1.898 54 A HA -0.131 4.189 4.320 0.001 0.000 0.216 54 A C 2.548 180.248 177.584 0.193 0.000 1.181 54 A CA 1.724 53.886 52.037 0.208 0.000 0.620 54 A CB -0.786 18.280 19.000 0.109 0.000 0.819 54 A HN 0.407 nan 8.150 nan 0.000 0.442 55 A N -0.838 122.066 122.820 0.140 0.000 1.902 55 A HA -0.064 4.256 4.320 0.001 0.000 0.217 55 A C 2.064 179.708 177.584 0.100 0.000 1.181 55 A CA 1.652 53.748 52.037 0.099 0.000 0.623 55 A CB -0.785 18.260 19.000 0.076 0.000 0.818 55 A HN 0.813 nan 8.150 nan 0.000 0.443 56 F N -0.357 119.570 119.950 -0.038 0.000 2.069 56 F HA -0.176 4.351 4.527 0.000 0.000 0.298 56 F C 1.852 177.543 175.800 -0.183 0.000 1.113 56 F CA 1.912 59.826 58.000 -0.144 0.000 1.214 56 F CB -0.429 38.421 39.000 -0.251 0.000 0.978 56 F HN 0.179 nan 8.300 nan 0.000 0.474 57 F N 0.519 120.446 119.950 -0.039 0.000 2.234 57 F HA -0.020 4.508 4.527 0.001 0.000 0.299 57 F C 2.620 178.329 175.800 -0.152 0.000 1.087 57 F CA 1.406 59.309 58.000 -0.163 0.000 1.340 57 F CB -0.690 38.340 39.000 0.051 0.000 1.031 57 F HN -0.149 nan 8.300 nan 0.000 0.500 58 R N -0.074 120.473 120.500 0.079 0.000 2.066 58 R HA -0.204 4.137 4.340 0.001 0.000 0.232 58 R C 2.245 178.520 176.300 -0.043 0.000 1.131 58 R CA 1.502 57.618 56.100 0.027 0.000 0.955 58 R CB -0.420 29.901 30.300 0.036 0.000 0.851 58 R HN 0.158 nan 8.270 nan 0.000 0.432 59 Q N -0.727 119.019 119.800 -0.090 0.000 2.112 59 Q HA -0.125 4.216 4.340 0.001 0.000 0.206 59 Q C 1.736 177.633 176.000 -0.172 0.000 0.987 59 Q CA 2.160 57.890 55.803 -0.120 0.000 0.858 59 Q CB -0.361 28.294 28.738 -0.138 0.000 0.905 59 Q HN 0.439 nan 8.270 nan 0.000 0.420 60 G N -1.014 107.613 108.800 -0.287 0.000 2.441 60 G HA2 0.098 4.058 3.960 0.001 0.000 0.212 60 G HA3 0.098 4.058 3.960 0.001 0.000 0.212 60 G C 0.271 175.080 174.900 -0.152 0.000 1.164 60 G CA 0.033 44.959 45.100 -0.289 0.000 0.811 60 G HN 0.207 nan 8.290 nan 0.000 0.535 66 V N 3.654 123.568 119.914 -0.000 0.000 2.760 66 V HA 0.589 4.709 4.120 0.001 0.000 0.309 66 V C -0.703 175.394 176.094 0.004 0.000 1.077 66 V CA -0.846 61.454 62.300 0.000 0.000 0.910 66 V CB 2.093 33.912 31.823 -0.006 0.000 1.008 66 V HN 0.638 nan 8.190 nan 0.000 0.424 67 R N 3.472 123.979 120.500 0.012 0.000 2.750 67 R HA 0.960 5.300 4.340 0.001 0.000 0.281 67 R C -1.073 175.250 176.300 0.039 0.000 0.972 67 R CA -0.630 55.480 56.100 0.017 0.000 0.912 67 R CB 2.437 32.745 30.300 0.014 0.000 1.187 67 R HN 0.781 nan 8.270 nan 0.000 0.464 68 A N 1.750 124.596 122.820 0.044 0.000 2.435 68 A HA 0.764 5.084 4.320 0.001 0.000 0.304 68 A C -0.811 176.822 177.584 0.083 0.000 1.064 68 A CA -0.664 51.431 52.037 0.096 0.000 0.727 68 A CB 1.350 20.406 19.000 0.094 0.000 1.284 68 A HN 1.081 nan 8.150 nan 0.000 0.415 69 C N 0.610 119.994 119.300 0.141 0.000 2.985 69 C HA 0.748 5.208 4.460 0.001 0.000 0.314 69 C C -0.479 174.612 174.990 0.168 0.000 1.215 69 C CA -0.996 58.086 59.018 0.107 0.000 1.414 69 C CB -0.041 27.744 27.740 0.076 0.000 1.842 69 C HN 0.910 nan 8.230 nan 0.000 0.477 70 L N 2.763 124.059 121.223 0.123 0.000 2.410 70 L HA 0.315 4.655 4.340 0.001 0.000 0.273 70 L C 1.523 178.469 176.870 0.128 0.000 1.144 70 L CA 0.581 55.511 54.840 0.151 0.000 0.863 70 L CB 1.701 43.815 42.059 0.090 0.000 1.140 70 L HN 1.075 nan 8.230 nan 0.000 0.463 71 T N -1.072 113.567 114.554 0.142 0.000 3.134 71 T HA 0.444 4.795 4.350 0.001 0.000 0.260 71 T C 0.373 175.115 174.700 0.070 0.000 1.027 71 T CA 0.002 62.156 62.100 0.090 0.000 0.913 71 T CB 0.351 69.265 68.868 0.076 0.000 1.046 71 T HN 0.726 nan 8.240 nan 0.000 0.553 72 G N 1.448 110.294 108.800 0.077 0.000 2.466 72 G HA2 0.560 4.520 3.960 0.001 0.000 0.291 72 G HA3 0.560 4.520 3.960 0.001 0.000 0.291 72 G C -3.349 171.586 174.900 0.058 0.000 1.460 72 G CA -1.154 43.980 45.100 0.057 0.000 0.791 72 G HN 0.009 nan 8.290 nan 0.000 0.505 73 P HA 0.392 nan 4.420 nan 0.000 0.272 73 P C 0.007 177.332 177.300 0.041 0.000 1.230 73 P CA -0.400 62.720 63.100 0.035 0.000 0.788 73 P CB 0.983 32.695 31.700 0.020 0.000 0.949 74 V N 3.174 123.109 119.914 0.035 0.000 2.488 74 V HA 0.147 4.268 4.120 0.001 0.000 0.277 74 V C 0.872 176.975 176.094 0.016 0.000 1.046 74 V CA 0.000 62.322 62.300 0.037 0.000 0.986 74 V CB -0.018 31.824 31.823 0.031 0.000 0.989 74 V HN 0.426 nan 8.190 nan 0.000 0.475 75 R N 3.621 124.131 120.500 0.017 0.000 2.221 75 R HA 0.700 5.040 4.340 0.001 0.000 0.327 75 R C -0.145 176.146 176.300 -0.016 0.000 1.033 75 R CA 0.148 56.244 56.100 -0.006 0.000 0.887 75 R CB 1.301 31.598 30.300 -0.005 0.000 1.057 75 R HN 0.897 nan 8.270 nan 0.000 0.455 76 A N 1.708 124.499 122.820 -0.049 0.000 2.386 76 A HA 0.656 4.977 4.320 0.001 0.000 0.311 76 A C -0.388 177.109 177.584 -0.145 0.000 1.068 76 A CA -0.651 51.346 52.037 -0.066 0.000 0.743 76 A CB 1.386 20.346 19.000 -0.067 0.000 1.258 76 A HN 0.752 nan 8.150 nan 0.000 0.429 77 S N 0.477 116.098 115.700 -0.131 0.000 2.745 77 S HA 0.487 4.957 4.470 0.001 0.000 0.292 77 S C 0.241 174.700 174.600 -0.235 0.000 1.127 77 S CA -0.480 57.597 58.200 -0.206 0.000 1.007 77 S CB 0.418 63.571 63.200 -0.078 0.000 1.165 77 S HN 0.677 nan 8.310 nan 0.000 0.544 78 H N 0.506 119.577 119.070 0.001 0.000 2.551 78 H HA 0.219 4.775 4.556 0.001 0.000 0.271 78 H C 0.573 175.901 175.328 -0.001 0.000 0.984 78 H CA 0.616 56.661 56.048 -0.005 0.000 1.164 78 H CB -0.399 29.359 29.762 -0.007 0.000 1.437 78 H HN 0.842 nan 8.280 nan 0.000 0.550 79 N N -0.604 118.150 118.700 0.090 0.000 2.380 79 N HA 0.176 4.916 4.740 0.001 0.000 0.255 79 N C 0.747 176.295 175.510 0.064 0.000 1.158 79 N CA 0.236 53.326 53.050 0.067 0.000 0.878 79 N CB 0.763 39.283 38.487 0.054 0.000 1.138 79 N HN 0.069 nan 8.380 nan 0.000 0.509 80 G N -0.121 108.720 108.800 0.069 0.000 2.147 80 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 80 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 80 G C -0.130 174.894 174.900 0.206 0.000 1.005 80 G CA 0.029 45.202 45.100 0.121 0.000 0.713 80 G HN 0.487 nan 8.290 nan 0.000 0.515 81 C N -0.624 118.753 119.300 0.128 0.000 2.529 81 C HA 0.998 5.458 4.460 0.001 0.000 0.329 81 C C 0.781 175.837 174.990 0.110 0.000 1.194 81 C CA 0.323 59.410 59.018 0.116 0.000 1.779 81 C CB 1.460 29.229 27.740 0.048 0.000 2.322 81 C HN 1.252 nan 8.230 nan 0.000 0.500 82 G N 0.325 109.193 108.800 0.113 0.000 2.720 82 G HA2 0.808 4.768 3.960 0.001 0.000 0.295 82 G HA3 0.808 4.768 3.960 0.001 0.000 0.295 82 G C -1.837 173.103 174.900 0.066 0.000 1.437 82 G CA -0.061 45.095 45.100 0.094 0.000 0.886 82 G HN 1.206 nan 8.290 nan 0.000 0.509 83 A N 1.015 123.868 122.820 0.055 0.000 2.486 83 A HA 0.914 5.235 4.320 0.001 0.000 0.300 83 A C -0.423 177.214 177.584 0.087 0.000 1.048 83 A CA -0.526 51.551 52.037 0.066 0.000 0.696 83 A CB 1.604 20.622 19.000 0.031 0.000 1.278 83 A HN 1.832 nan 8.150 nan 0.000 0.405 84 M N 1.582 121.269 119.600 0.144 0.000 2.421 84 M HA 0.742 5.222 4.480 0.001 0.000 0.287 84 M C -3.212 173.255 176.300 0.278 0.000 1.183 84 M CA -1.780 53.627 55.300 0.179 0.000 0.916 84 M CB 2.972 35.673 32.600 0.169 0.000 1.701 84 M HN 0.317 nan 8.290 nan 0.000 0.470 85 P HA 0.606 nan 4.420 nan 0.000 0.300 85 P C -1.764 175.723 177.300 0.311 0.000 1.326 85 P CA -0.131 63.086 63.100 0.194 0.000 0.844 85 P CB 0.775 32.534 31.700 0.098 0.000 0.992 86 F N 0.115 120.107 119.950 0.069 0.000 2.711 86 F HA 0.765 5.292 4.527 0.001 0.000 0.313 86 F C -1.139 174.684 175.800 0.039 0.000 1.141 86 F CA -1.562 56.473 58.000 0.058 0.000 0.941 86 F CB 1.535 40.583 39.000 0.079 0.000 1.349 86 F HN 0.248 nan 8.300 nan 0.000 0.464 87 R N 1.224 121.816 120.500 0.153 0.000 2.740 87 R HA 0.864 5.205 4.340 0.001 0.000 0.282 87 R C -2.247 174.121 176.300 0.114 0.000 0.969 87 R CA -0.831 55.279 56.100 0.017 0.000 0.918 87 R CB 2.238 32.553 30.300 0.025 0.000 1.175 87 R HN 0.738 nan 8.270 nan 0.000 0.464 88 V N 3.349 123.266 119.914 0.006 0.000 2.487 88 V HA 0.359 4.479 4.120 0.001 0.000 0.298 88 V C -0.676 175.408 176.094 -0.017 0.000 1.028 88 V CA -0.714 61.604 62.300 0.030 0.000 0.860 88 V CB 1.737 33.549 31.823 -0.019 0.000 0.991 88 V HN 0.811 nan 8.190 nan 0.000 0.427 89 E N 6.334 126.537 120.200 0.006 0.000 2.158 89 E HA 0.652 5.002 4.350 0.001 0.000 0.271 89 E C -0.589 176.011 176.600 -0.000 0.000 0.911 89 E CA -0.508 55.893 56.400 0.001 0.000 0.767 89 E CB 2.255 31.963 29.700 0.014 0.000 1.120 89 E HN 0.686 nan 8.360 nan 0.000 0.405 90 M N -0.210 119.391 119.600 0.001 0.000 2.907 90 M HA 0.589 5.069 4.480 0.001 0.000 0.282 90 M C -1.355 174.974 176.300 0.048 0.000 1.259 90 M CA -1.033 54.275 55.300 0.013 0.000 0.753 90 M CB 1.361 33.953 32.600 -0.014 0.000 1.744 90 M HN 0.147 nan 8.290 nan 0.000 0.434 91 V N 1.804 121.762 119.914 0.073 0.000 2.385 91 V HA 0.234 4.354 4.120 0.001 0.000 0.277 91 V C -1.740 174.464 176.094 0.183 0.000 1.012 91 V CA -0.183 62.177 62.300 0.100 0.000 0.832 91 V CB 1.122 32.981 31.823 0.061 0.000 1.028 91 V HN 0.801 nan 8.190 nan 0.000 0.436 92 W N 6.205 127.494 121.300 -0.018 0.000 2.507 92 W HA 0.354 5.014 4.660 0.000 0.000 0.334 92 W C 0.801 177.314 176.519 -0.009 0.000 1.165 92 W CA -0.784 56.552 57.345 -0.016 0.000 1.460 92 W CB -0.592 28.860 29.460 -0.014 0.000 1.404 92 W HN 0.831 nan 8.180 nan 0.000 0.435 93 N N 4.710 123.482 118.700 0.120 0.000 2.648 93 N HA -0.222 4.518 4.740 0.001 0.000 0.265 93 N C 1.059 176.523 175.510 -0.076 0.000 1.100 93 N CA 0.729 53.740 53.050 -0.065 0.000 0.715 93 N CB -0.893 37.419 38.487 -0.292 0.000 0.881 93 N HN 0.941 nan 8.380 nan 0.000 0.548 94 G N 0.410 109.203 108.800 -0.011 0.000 2.674 94 G HA2 -0.429 3.532 3.960 0.001 0.000 0.236 94 G HA3 -0.429 3.532 3.960 0.001 0.000 0.236 94 G C 0.099 174.991 174.900 -0.012 0.000 1.178 94 G CA 0.943 46.033 45.100 -0.016 0.000 0.721 94 G HN 0.606 nan 8.290 nan 0.000 0.515 95 Q N 2.781 122.559 119.800 -0.036 0.000 2.293 95 Q HA 0.459 4.799 4.340 0.001 0.000 0.263 95 Q C -2.128 173.903 176.000 0.050 0.000 1.002 95 Q CA -1.665 54.127 55.803 -0.018 0.000 0.910 95 Q CB 1.295 29.988 28.738 -0.074 0.000 1.185 95 Q HN 0.389 nan 8.270 nan 0.000 0.401 96 P HA 0.136 nan 4.420 nan 0.000 0.279 96 P C -0.981 176.367 177.300 0.079 0.000 1.239 96 P CA -0.371 62.766 63.100 0.063 0.000 0.789 96 P CB 0.730 32.453 31.700 0.037 0.000 0.933 97 C N 0.189 119.541 119.300 0.086 0.000 3.173 97 C HA 0.950 5.410 4.460 0.001 0.000 0.310 97 C C -0.564 174.442 174.990 0.027 0.000 1.306 97 C CA -1.058 58.007 59.018 0.078 0.000 1.426 97 C CB 1.284 29.111 27.740 0.144 0.000 1.800 97 C HN 0.689 nan 8.230 nan 0.000 0.470 98 A N 0.925 123.750 122.820 0.008 0.000 2.401 98 A HA 0.917 5.237 4.320 0.001 0.000 0.310 98 A C -1.455 176.092 177.584 -0.063 0.000 1.075 98 A CA -0.479 51.542 52.037 -0.026 0.000 0.746 98 A CB 1.485 20.480 19.000 -0.010 0.000 1.277 98 A HN 1.661 nan 8.150 nan 0.000 0.425 99 L N 1.437 122.586 121.223 -0.123 0.000 2.409 99 L HA 0.545 4.885 4.340 0.001 0.000 0.272 99 L C -1.583 175.161 176.870 -0.211 0.000 0.980 99 L CA -0.227 54.494 54.840 -0.200 0.000 0.826 99 L CB 2.023 43.850 42.059 -0.388 0.000 1.268 99 L HN 0.646 nan 8.230 nan 0.000 0.407 100 D N 4.476 124.783 120.400 -0.154 0.000 2.232 100 D HA 0.561 5.202 4.640 0.001 0.000 0.242 100 D C -0.750 175.425 176.300 -0.209 0.000 1.093 100 D CA 0.059 53.960 54.000 -0.165 0.000 0.845 100 D CB 2.311 43.071 40.800 -0.067 0.000 1.124 100 D HN 0.295 nan 8.370 nan 0.000 0.467 101 V N 2.675 122.333 119.914 -0.426 0.000 3.007 101 V HA 0.506 4.626 4.120 0.001 0.000 0.311 101 V C -0.069 175.809 176.094 -0.360 0.000 1.120 101 V CA -0.833 61.212 62.300 -0.424 0.000 0.980 101 V CB 2.629 33.947 31.823 -0.841 0.000 1.033 101 V HN 0.400 nan 8.190 nan 0.000 0.429 102 I N 2.113 122.691 120.570 0.014 0.000 2.447 102 I HA 0.453 4.624 4.170 0.001 0.000 0.287 102 I C -1.256 175.066 176.117 0.342 0.000 1.023 102 I CA -0.339 61.059 61.300 0.163 0.000 1.083 102 I CB 2.021 40.100 38.000 0.133 0.000 1.245 102 I HN 0.570 nan 8.210 nan 0.000 0.434 103 D N 5.363 126.021 120.400 0.431 0.000 2.168 103 D HA 0.480 5.120 4.640 0.001 0.000 0.246 103 D C -0.767 175.669 176.300 0.227 0.000 1.050 103 D CA -0.051 54.170 54.000 0.368 0.000 0.857 103 D CB 2.499 43.528 40.800 0.381 0.000 1.169 103 D HN -0.005 nan 8.370 nan 0.000 0.453 104 V N 3.764 123.786 119.914 0.181 0.000 2.448 104 V HA 0.498 4.618 4.120 0.001 0.000 0.295 104 V C -0.086 176.011 176.094 0.005 0.000 1.025 104 V CA -0.521 61.840 62.300 0.102 0.000 0.859 104 V CB 1.333 33.240 31.823 0.140 0.000 0.988 104 V HN 0.451 nan 8.190 nan 0.000 0.431 105 M N 4.806 124.364 119.600 -0.070 0.000 2.464 105 M HA 0.627 5.108 4.480 0.001 0.000 0.308 105 M C -0.632 175.520 176.300 -0.247 0.000 1.127 105 M CA -0.590 54.563 55.300 -0.246 0.000 0.913 105 M CB 2.927 35.222 32.600 -0.508 0.000 1.689 105 M HN 0.550 nan 8.290 nan 0.000 0.445 106 R N 1.747 122.066 120.500 -0.303 0.000 2.437 106 R HA 0.682 5.022 4.340 0.001 0.000 0.310 106 R C -1.875 174.234 176.300 -0.317 0.000 0.955 106 R CA -0.305 55.694 56.100 -0.169 0.000 0.851 106 R CB 1.226 31.487 30.300 -0.064 0.000 1.161 106 R HN 0.536 nan 8.270 nan 0.000 0.446 107 F N 1.933 121.857 119.950 -0.044 0.000 2.403 107 F HA 0.275 4.803 4.527 0.000 0.000 0.326 107 F C 0.650 176.432 175.800 -0.030 0.000 1.081 107 F CA -0.216 57.756 58.000 -0.047 0.000 1.041 107 F CB 1.103 40.070 39.000 -0.054 0.000 1.234 107 F HN 0.629 nan 8.300 nan 0.000 0.503 108 D N -0.479 120.021 120.400 0.168 0.000 2.487 108 D HA 0.113 4.753 4.640 0.001 0.000 0.262 108 D C 0.678 176.981 176.300 0.005 0.000 1.130 108 D CA -0.585 53.456 54.000 0.069 0.000 1.038 108 D CB 0.220 41.063 40.800 0.071 0.000 1.142 108 D HN 0.572 nan 8.370 nan 0.000 0.575 109 E N -0.345 119.767 120.200 -0.147 0.000 2.510 109 E HA -0.239 4.111 4.350 0.001 0.000 0.202 109 E C 0.171 176.550 176.600 -0.370 0.000 1.072 109 E CA 1.133 57.372 56.400 -0.269 0.000 0.883 109 E CB -0.771 28.720 29.700 -0.348 0.000 0.818 109 E HN 0.668 nan 8.360 nan 0.000 0.548 110 H N -0.729 118.369 119.070 0.046 0.000 2.672 110 H HA 0.356 4.913 4.556 0.001 0.000 0.277 110 H C 0.975 176.328 175.328 0.042 0.000 1.074 110 H CA 0.079 56.150 56.048 0.037 0.000 1.173 110 H CB 1.243 31.027 29.762 0.037 0.000 1.558 110 H HN 0.320 nan 8.280 nan 0.000 0.539 111 G N 1.250 110.123 108.800 0.122 0.000 2.143 111 G HA2 -0.295 3.665 3.960 0.001 0.000 0.248 111 G HA3 -0.295 3.665 3.960 0.001 0.000 0.248 111 G C 0.134 175.169 174.900 0.225 0.000 0.991 111 G CA -0.250 44.908 45.100 0.098 0.000 0.689 111 G HN 0.331 nan 8.290 nan 0.000 0.522 112 R N -0.751 119.904 120.500 0.258 0.000 2.732 112 R HA 0.596 4.936 4.340 0.001 0.000 0.278 112 R C 0.492 176.852 176.300 0.100 0.000 0.976 112 R CA -1.066 55.150 56.100 0.193 0.000 0.963 112 R CB 1.228 31.608 30.300 0.134 0.000 1.150 112 R HN 0.224 nan 8.270 nan 0.000 0.478 113 I N 2.604 123.069 120.570 -0.175 0.000 2.494 113 I HA -0.086 4.084 4.170 0.001 0.000 0.289 113 I C 1.640 177.639 176.117 -0.197 0.000 1.106 113 I CA 0.486 61.477 61.300 -0.516 0.000 1.369 113 I CB 0.796 38.263 38.000 -0.889 0.000 1.410 113 I HN 0.610 nan 8.210 nan 0.000 0.523 114 Q N 3.630 123.334 119.800 -0.160 0.000 2.165 114 Q HA -0.011 4.330 4.340 0.001 0.000 0.197 114 Q C 0.572 176.563 176.000 -0.015 0.000 0.952 114 Q CA 0.872 56.654 55.803 -0.035 0.000 0.848 114 Q CB 0.601 29.328 28.738 -0.019 0.000 0.931 114 Q HN 0.722 nan 8.270 nan 0.000 0.470 115 T N -0.147 114.367 114.554 -0.068 0.000 2.956 115 T HA 0.489 4.840 4.350 0.001 0.000 0.312 115 T C -1.689 172.980 174.700 -0.051 0.000 1.151 115 T CA -0.721 61.367 62.100 -0.020 0.000 1.024 115 T CB 1.501 70.364 68.868 -0.009 0.000 1.140 115 T HN 0.125 nan 8.240 nan 0.000 0.473 116 M N 3.673 123.287 119.600 0.023 0.000 2.386 116 M HA 0.509 4.989 4.480 0.001 0.000 0.293 116 M C -1.871 174.452 176.300 0.038 0.000 1.120 116 M CA -0.381 54.934 55.300 0.024 0.000 0.909 116 M CB 2.095 34.775 32.600 0.133 0.000 1.661 116 M HN 0.819 nan 8.290 nan 0.000 0.452 117 Q N 2.272 122.095 119.800 0.038 0.000 2.337 117 Q HA 0.793 5.134 4.340 0.001 0.000 0.270 117 Q C -1.164 174.841 176.000 0.008 0.000 1.043 117 Q CA -0.563 55.239 55.803 -0.003 0.000 0.794 117 Q CB 2.579 31.269 28.738 -0.081 0.000 1.281 117 Q HN 0.773 nan 8.270 nan 0.000 0.446 118 A N 2.721 125.542 122.820 0.002 0.000 2.287 118 A HA 0.603 4.923 4.320 0.001 0.000 0.317 118 A C -1.599 176.002 177.584 0.029 0.000 1.220 118 A CA -0.379 51.762 52.037 0.174 0.000 0.835 118 A CB 0.353 19.592 19.000 0.398 0.000 1.180 118 A HN 0.676 nan 8.150 nan 0.000 0.500 119 Y N 3.813 124.247 120.300 0.224 0.000 2.341 119 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 119 Y C 0.216 176.271 175.900 0.259 0.000 0.997 119 Y CA 0.183 58.373 58.100 0.151 0.000 1.149 119 Y CB 0.800 39.296 38.460 0.061 0.000 1.171 119 Y HN 0.788 nan 8.280 nan 0.000 0.494 120 W N 1.232 122.608 121.300 0.127 0.000 3.138 120 W HA 0.537 5.197 4.660 0.000 0.000 0.332 120 W C -1.777 174.768 176.519 0.043 0.000 1.090 120 W CA -0.742 56.637 57.345 0.057 0.000 1.091 120 W CB 0.554 30.013 29.460 -0.001 0.000 1.445 120 W HN 0.582 nan 8.180 nan 0.000 0.559 121 S N -0.451 115.387 115.700 0.230 0.000 2.757 121 S HA 0.354 4.825 4.470 0.001 0.000 0.285 121 S C 0.143 174.905 174.600 0.271 0.000 1.196 121 S CA -0.249 57.961 58.200 0.018 0.000 0.856 121 S CB 2.054 65.221 63.200 -0.055 0.000 1.212 121 S HN 0.436 nan 8.310 nan 0.000 0.516 122 E N 0.874 121.171 120.200 0.162 0.000 2.331 122 E HA -0.064 4.286 4.350 0.001 0.000 0.199 122 E C 1.796 178.477 176.600 0.135 0.000 1.008 122 E CA 1.291 57.792 56.400 0.169 0.000 0.843 122 E CB -0.709 29.061 29.700 0.116 0.000 0.761 122 E HN 0.658 nan 8.360 nan 0.000 0.507 123 V N -1.596 118.386 119.914 0.115 0.000 3.141 123 V HA -0.090 4.030 4.120 0.001 0.000 0.265 123 V C 0.830 176.980 176.094 0.093 0.000 1.126 123 V CA 1.500 63.853 62.300 0.088 0.000 1.141 123 V CB -0.480 31.385 31.823 0.069 0.000 0.743 123 V HN 0.118 nan 8.190 nan 0.000 0.492 124 N N 0.005 118.783 118.700 0.129 0.000 2.230 124 N HA 0.395 5.135 4.740 0.001 0.000 0.202 124 N C -0.051 175.499 175.510 0.067 0.000 1.119 124 N CA -0.123 52.988 53.050 0.102 0.000 0.851 124 N CB 0.551 39.124 38.487 0.143 0.000 0.990 124 N HN 0.418 nan 8.380 nan 0.000 0.497 125 L N 0.611 121.885 121.223 0.085 0.000 2.307 125 L HA 0.381 4.722 4.340 0.001 0.000 0.282 125 L C -0.432 176.473 176.870 0.059 0.000 1.051 125 L CA -0.235 54.640 54.840 0.058 0.000 0.804 125 L CB 1.270 43.386 42.059 0.096 0.000 1.197 125 L HN -0.056 nan 8.230 nan 0.000 0.431 126 S N 2.989 118.717 115.700 0.046 0.000 2.395 126 S HA 0.340 4.810 4.470 0.001 0.000 0.207 126 S C -0.449 174.189 174.600 0.063 0.000 1.454 126 S CA -0.332 57.897 58.200 0.048 0.000 1.211 126 S CB 1.328 64.546 63.200 0.030 0.000 1.093 126 S HN 0.342 nan 8.310 nan 0.000 0.472 127 V N 0.000 119.969 119.914 0.091 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.369 62.300 0.114 0.000 1.235 127 V CB 0.000 31.954 31.823 0.218 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556