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 2xcd_1_F DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.667 174.700 -0.055 0.000 1.109 2 T CA 0.000 62.076 62.100 -0.039 0.000 1.349 2 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 3 M N 2.841 122.392 119.600 -0.081 0.000 2.149 3 M HA 0.491 4.971 4.480 0.000 0.000 0.342 3 M C -0.909 175.338 176.300 -0.089 0.000 1.068 3 M CA -0.647 54.587 55.300 -0.109 0.000 0.991 3 M CB 1.693 34.174 32.600 -0.199 0.000 1.596 3 M HN 0.160 nan 8.290 nan 0.000 0.439 4 Q N 3.774 123.533 119.800 -0.068 0.000 2.293 4 Q HA 0.572 4.912 4.340 0.000 0.000 0.251 4 Q C -0.676 175.291 176.000 -0.054 0.000 0.930 4 Q CA 0.179 55.952 55.803 -0.051 0.000 0.893 4 Q CB 1.622 30.338 28.738 -0.037 0.000 1.215 4 Q HN 0.687 nan 8.270 nan 0.000 0.425 5 I N 1.033 121.576 120.570 -0.045 0.000 2.447 5 I HA 0.171 4.342 4.170 0.000 0.000 0.287 5 I C -0.301 175.777 176.117 -0.065 0.000 1.023 5 I CA -0.831 60.442 61.300 -0.046 0.000 1.083 5 I CB 1.818 39.804 38.000 -0.024 0.000 1.245 5 I HN 0.101 nan 8.210 nan 0.000 0.434 6 K N 6.074 126.427 120.400 -0.078 0.000 2.276 6 K HA 0.535 4.855 4.320 0.000 0.000 0.283 6 K C -0.513 175.985 176.600 -0.169 0.000 1.044 6 K CA -0.342 55.886 56.287 -0.097 0.000 0.944 6 K CB 1.833 34.282 32.500 -0.084 0.000 1.012 6 K HN 0.559 nan 8.250 nan 0.000 0.472 7 I N 1.570 122.021 120.570 -0.199 0.000 2.436 7 I HA 0.393 4.563 4.170 0.000 0.000 0.289 7 I C -0.480 175.408 176.117 -0.383 0.000 1.010 7 I CA -0.545 60.532 61.300 -0.373 0.000 1.098 7 I CB 1.150 38.879 38.000 -0.451 0.000 1.266 7 I HN 0.473 nan 8.210 nan 0.000 0.434 8 K N 7.041 127.179 120.400 -0.436 0.000 2.244 8 K HA 0.387 4.708 4.320 0.000 0.000 0.260 8 K C -1.844 174.583 176.600 -0.289 0.000 0.951 8 K CA -0.464 55.656 56.287 -0.279 0.000 0.826 8 K CB 1.224 33.599 32.500 -0.209 0.000 1.108 8 K HN 0.512 nan 8.250 nan 0.000 0.433 9 Y N 2.535 122.869 120.300 0.058 0.000 2.376 9 Y HA 0.116 4.666 4.550 0.000 0.000 0.325 9 Y C 1.241 177.246 175.900 0.175 0.000 1.199 9 Y CA -0.698 57.465 58.100 0.105 0.000 1.206 9 Y CB 1.171 39.639 38.460 0.015 0.000 1.229 9 Y HN 0.556 nan 8.280 nan 0.000 0.480 10 L N 1.399 122.750 121.223 0.214 0.000 2.131 10 L HA -0.086 4.255 4.340 0.000 0.000 0.210 10 L C -0.217 176.644 176.870 -0.014 0.000 1.092 10 L CA 1.916 56.689 54.840 -0.111 0.000 0.759 10 L CB -0.628 41.207 42.059 -0.373 0.000 0.903 10 L HN 0.958 nan 8.230 nan 0.000 0.435 11 D N -4.634 115.791 120.400 0.042 0.000 2.808 11 D HA 0.019 4.659 4.640 0.000 0.000 0.294 11 D C 0.046 176.346 176.300 -0.000 0.000 1.278 11 D CA -0.023 53.985 54.000 0.012 0.000 0.756 11 D CB -0.080 40.705 40.800 -0.026 0.000 1.271 11 D HN 0.077 nan 8.370 nan 0.000 0.425 12 E N -0.809 119.376 120.200 -0.024 0.000 2.427 12 E HA -0.082 4.268 4.350 0.000 0.000 0.196 12 E C 1.213 177.764 176.600 -0.080 0.000 1.028 12 E CA 1.288 57.654 56.400 -0.056 0.000 0.864 12 E CB -0.367 29.308 29.700 -0.042 0.000 0.813 12 E HN 0.583 nan 8.360 nan 0.000 0.514 13 T N -1.202 113.315 114.554 -0.062 0.000 3.055 13 T HA -0.060 4.290 4.350 0.000 0.000 0.265 13 T C 0.971 175.625 174.700 -0.076 0.000 1.111 13 T CA -0.066 61.996 62.100 -0.063 0.000 1.118 13 T CB 0.019 68.860 68.868 -0.045 0.000 0.909 13 T HN -0.094 nan 8.240 nan 0.000 0.501 14 Q N 2.585 122.337 119.800 -0.081 0.000 2.330 14 Q HA 0.166 4.506 4.340 0.000 0.000 0.279 14 Q C -0.192 175.705 176.000 -0.172 0.000 1.024 14 Q CA 0.456 56.213 55.803 -0.075 0.000 0.900 14 Q CB 0.362 29.120 28.738 0.033 0.000 1.221 14 Q HN 0.292 nan 8.270 nan 0.000 0.396 15 T N 4.300 118.790 114.554 -0.107 0.000 2.751 15 T HA 0.148 4.498 4.350 0.000 0.000 0.290 15 T C 0.358 174.948 174.700 -0.182 0.000 0.919 15 T CA -0.494 61.531 62.100 -0.125 0.000 1.136 15 T CB 0.124 68.963 68.868 -0.047 0.000 0.875 15 T HN 0.193 nan 8.240 nan 0.000 0.532 16 R N 2.762 123.055 120.500 -0.345 0.000 2.585 16 R HA 0.135 4.475 4.340 0.000 0.000 0.275 16 R C 1.436 177.725 176.300 -0.019 0.000 1.018 16 R CA -0.300 55.606 56.100 -0.323 0.000 1.072 16 R CB -0.155 29.953 30.300 -0.321 0.000 0.953 16 R HN 0.756 nan 8.270 nan 0.000 0.419 17 I N -1.771 118.884 120.570 0.141 0.000 4.081 17 I HA 0.300 4.470 4.170 0.000 0.000 0.333 17 I C -0.325 175.853 176.117 0.102 0.000 1.413 17 I CA -0.334 61.040 61.300 0.124 0.000 1.110 17 I CB 0.801 38.898 38.000 0.162 0.000 1.082 17 I HN 0.130 nan 8.210 nan 0.000 0.402 18 S N 3.786 119.545 115.700 0.098 0.000 2.516 18 S HA 0.339 4.809 4.470 0.000 0.000 0.282 18 S C -0.091 174.530 174.600 0.035 0.000 1.286 18 S CA -0.128 58.110 58.200 0.064 0.000 1.066 18 S CB 0.399 63.635 63.200 0.061 0.000 0.884 18 S HN 0.619 nan 8.310 nan 0.000 0.491 19 K N 1.542 121.958 120.400 0.026 0.000 2.578 19 K HA 0.465 4.785 4.320 0.000 0.000 0.287 19 K C -1.351 175.253 176.600 0.007 0.000 1.010 19 K CA -1.012 55.283 56.287 0.014 0.000 0.889 19 K CB 0.661 33.170 32.500 0.015 0.000 1.514 19 K HN 0.353 nan 8.250 nan 0.000 0.424 20 I N 2.525 123.097 120.570 0.003 0.000 2.587 20 I HA 0.020 4.191 4.170 0.000 0.000 0.284 20 I C 0.171 176.285 176.117 -0.005 0.000 1.134 20 I CA 0.165 61.464 61.300 -0.003 0.000 1.410 20 I CB 0.339 38.337 38.000 -0.003 0.000 1.392 20 I HN 0.413 nan 8.210 nan 0.000 0.545 21 E N 6.631 126.823 120.200 -0.014 0.000 2.242 21 E HA 0.277 4.628 4.350 0.000 0.000 0.275 21 E C -0.371 176.216 176.600 -0.022 0.000 1.002 21 E CA -0.365 56.021 56.400 -0.022 0.000 0.841 21 E CB 1.727 31.402 29.700 -0.043 0.000 1.109 21 E HN 0.539 nan 8.360 nan 0.000 0.394 22 Q N 0.093 119.882 119.800 -0.017 0.000 2.086 22 Q HA 0.275 4.615 4.340 0.000 0.000 0.220 22 Q C 0.503 176.497 176.000 -0.010 0.000 0.792 22 Q CA 0.209 56.006 55.803 -0.011 0.000 1.062 22 Q CB 1.293 30.031 28.738 -0.000 0.000 1.198 22 Q HN 0.902 nan 8.270 nan 0.000 0.466 23 G N 0.642 109.426 108.800 -0.025 0.000 2.211 23 G HA2 -0.168 3.793 3.960 0.000 0.000 0.201 23 G HA3 -0.168 3.793 3.960 0.000 0.000 0.201 23 G C -0.129 174.774 174.900 0.005 0.000 0.997 23 G CA -0.442 44.642 45.100 -0.028 0.000 0.652 23 G HN 0.278 nan 8.290 nan 0.000 0.500 24 D N 0.215 120.635 120.400 0.034 0.000 2.419 24 D HA 0.284 4.924 4.640 0.000 0.000 0.236 24 D C 0.830 177.196 176.300 0.109 0.000 1.165 24 D CA 0.134 54.200 54.000 0.109 0.000 0.882 24 D CB 0.355 41.202 40.800 0.078 0.000 1.201 24 D HN 0.240 nan 8.370 nan 0.000 0.443 25 W N 0.726 121.974 121.300 -0.085 0.000 2.112 25 W HA 0.237 4.898 4.660 0.001 0.000 0.349 25 W C 0.562 176.986 176.519 -0.158 0.000 1.289 25 W CA -0.133 57.127 57.345 -0.141 0.000 1.256 25 W CB 0.067 29.493 29.460 -0.056 0.000 1.148 25 W HN 0.094 nan 8.180 nan 0.000 0.590 26 I N 2.561 123.097 120.570 -0.057 0.000 2.406 26 I HA 0.110 4.280 4.170 0.000 0.000 0.290 26 I C -0.558 175.665 176.117 0.177 0.000 0.999 26 I CA -1.098 60.177 61.300 -0.042 0.000 1.124 26 I CB 1.238 39.085 38.000 -0.254 0.000 1.289 26 I HN 0.088 nan 8.210 nan 0.000 0.441 27 D N 7.096 127.602 120.400 0.176 0.000 2.351 27 D HA 0.420 5.060 4.640 0.000 0.000 0.251 27 D C -0.245 176.175 176.300 0.200 0.000 1.137 27 D CA 0.166 54.279 54.000 0.188 0.000 0.879 27 D CB 1.284 42.155 40.800 0.118 0.000 1.181 27 D HN 0.263 nan 8.370 nan 0.000 0.448 28 L N 2.460 123.804 121.223 0.202 0.000 2.334 28 L HA 0.587 4.927 4.340 0.000 0.000 0.272 28 L C 0.271 177.176 176.870 0.059 0.000 1.020 28 L CA -0.915 54.010 54.840 0.143 0.000 0.812 28 L CB 1.212 43.383 42.059 0.187 0.000 1.264 28 L HN 0.104 nan 8.230 nan 0.000 0.439 29 R N 0.902 121.421 120.500 0.031 0.000 2.750 29 R HA 0.642 4.982 4.340 0.000 0.000 0.281 29 R C -0.723 175.555 176.300 -0.037 0.000 0.972 29 R CA -0.669 55.423 56.100 -0.012 0.000 0.912 29 R CB 1.711 32.014 30.300 0.005 0.000 1.187 29 R HN 0.685 nan 8.270 nan 0.000 0.464 30 A N 1.287 124.060 122.820 -0.078 0.000 2.546 30 A HA 0.353 4.673 4.320 0.000 0.000 0.243 30 A C 0.998 178.548 177.584 -0.057 0.000 1.063 30 A CA 0.501 52.489 52.037 -0.081 0.000 0.757 30 A CB -0.018 18.909 19.000 -0.122 0.000 0.991 30 A HN 0.916 nan 8.150 nan 0.000 0.503 31 A N 2.144 124.927 122.820 -0.061 0.000 2.169 31 A HA 0.306 4.626 4.320 0.000 0.000 0.212 31 A C 0.765 178.316 177.584 -0.055 0.000 1.153 31 A CA 1.230 53.228 52.037 -0.065 0.000 0.756 31 A CB -0.276 18.658 19.000 -0.110 0.000 0.813 31 A HN 1.004 nan 8.150 nan 0.000 0.471 32 E N -1.272 118.900 120.200 -0.046 0.000 2.439 32 E HA 0.282 4.632 4.350 0.000 0.000 0.279 32 E C -2.028 174.552 176.600 -0.033 0.000 1.077 32 E CA -1.058 55.321 56.400 -0.035 0.000 0.849 32 E CB 0.039 29.722 29.700 -0.028 0.000 1.408 32 E HN -0.064 nan 8.360 nan 0.000 0.457 33 D N 0.508 120.893 120.400 -0.025 0.000 2.455 33 D HA 0.289 4.930 4.640 0.000 0.000 0.241 33 D C -0.660 175.625 176.300 -0.024 0.000 1.138 33 D CA 0.229 54.216 54.000 -0.023 0.000 0.877 33 D CB 1.321 42.114 40.800 -0.012 0.000 1.187 33 D HN 0.244 nan 8.370 nan 0.000 0.451 34 V N 2.711 122.604 119.914 -0.035 0.000 2.482 34 V HA 0.265 4.385 4.120 0.000 0.000 0.295 34 V C 0.106 176.181 176.094 -0.031 0.000 1.026 34 V CA -0.648 61.631 62.300 -0.035 0.000 0.856 34 V CB 2.141 33.935 31.823 -0.048 0.000 1.001 34 V HN 0.461 nan 8.190 nan 0.000 0.424 35 T N 6.757 121.298 114.554 -0.022 0.000 2.758 35 T HA 0.694 5.045 4.350 0.000 0.000 0.285 35 T C -0.306 174.378 174.700 -0.027 0.000 0.981 35 T CA -0.062 62.028 62.100 -0.016 0.000 0.965 35 T CB 0.564 69.428 68.868 -0.008 0.000 0.927 35 T HN 0.416 nan 8.240 nan 0.000 0.448 36 I N 2.949 123.501 120.570 -0.031 0.000 2.509 36 I HA 0.443 4.614 4.170 0.000 0.000 0.293 36 I C 0.142 176.232 176.117 -0.045 0.000 1.020 36 I CA -1.133 60.137 61.300 -0.050 0.000 1.088 36 I CB 2.054 40.009 38.000 -0.074 0.000 1.267 36 I HN 0.286 nan 8.210 nan 0.000 0.430 37 K N 4.126 124.496 120.400 -0.051 0.000 2.154 37 K HA 0.238 4.558 4.320 0.000 0.000 0.264 37 K C 0.021 176.576 176.600 -0.075 0.000 1.008 37 K CA -0.758 55.502 56.287 -0.044 0.000 0.937 37 K CB 0.864 33.346 32.500 -0.030 0.000 1.002 37 K HN 0.446 nan 8.250 nan 0.000 0.469 38 K N 2.263 122.634 120.400 -0.048 0.000 2.550 38 K HA -0.209 4.111 4.320 0.000 0.000 0.280 38 K C -0.644 175.908 176.600 -0.079 0.000 0.987 38 K CA 0.817 57.077 56.287 -0.046 0.000 1.048 38 K CB 0.147 32.649 32.500 0.002 0.000 0.879 38 K HN 0.648 nan 8.250 nan 0.000 0.491 39 D N 1.577 121.892 120.400 -0.142 0.000 3.012 39 D HA -0.170 4.471 4.640 0.000 0.000 0.222 39 D C -0.717 175.428 176.300 -0.260 0.000 1.167 39 D CA 1.288 55.207 54.000 -0.135 0.000 0.854 39 D CB -0.651 40.207 40.800 0.098 0.000 1.107 39 D HN 0.665 nan 8.370 nan 0.000 0.421 40 E N -0.961 119.000 120.200 -0.398 0.000 2.281 40 E HA 0.661 5.011 4.350 0.000 0.000 0.262 40 E C -0.549 175.900 176.600 -0.253 0.000 0.933 40 E CA -0.889 55.382 56.400 -0.215 0.000 0.809 40 E CB 1.984 31.637 29.700 -0.078 0.000 1.242 40 E HN 0.023 nan 8.360 nan 0.000 0.418 41 F N 0.914 120.780 119.950 -0.140 0.000 2.540 41 F HA 0.495 5.022 4.527 0.000 0.000 0.317 41 F C -1.175 174.626 175.800 0.002 0.000 1.104 41 F CA -0.488 57.498 58.000 -0.023 0.000 0.913 41 F CB 1.268 40.341 39.000 0.121 0.000 1.170 41 F HN 0.123 nan 8.300 nan 0.000 0.450 42 K N 6.700 126.579 120.400 -0.869 0.000 2.525 42 K HA 0.384 4.705 4.320 0.000 0.000 0.254 42 K C -1.550 174.556 176.600 -0.824 0.000 0.934 42 K CA -0.837 55.057 56.287 -0.655 0.000 0.802 42 K CB 2.629 34.974 32.500 -0.257 0.000 1.295 42 K HN 0.649 nan 8.250 nan 0.000 0.433 43 L N 2.923 123.847 121.223 -0.498 0.000 2.418 43 L HA 0.164 4.504 4.340 0.000 0.000 0.274 43 L C -0.061 176.853 176.870 0.073 0.000 1.135 43 L CA -0.589 54.159 54.840 -0.154 0.000 0.870 43 L CB 0.656 42.682 42.059 -0.056 0.000 1.154 43 L HN 0.214 nan 8.230 nan 0.000 0.462 44 V N 6.503 126.518 119.914 0.168 0.000 2.385 44 V HA 0.226 4.346 4.120 0.000 0.000 0.269 44 V C -1.822 174.417 176.094 0.242 0.000 1.043 44 V CA -1.639 60.768 62.300 0.179 0.000 0.906 44 V CB 1.051 32.958 31.823 0.140 0.000 0.995 44 V HN 0.598 nan 8.190 nan 0.000 0.467 45 P HA 0.169 nan 4.420 nan 0.000 0.271 45 P C 0.311 177.518 177.300 -0.154 0.000 1.216 45 P CA 0.034 63.017 63.100 -0.194 0.000 0.771 45 P CB 1.047 32.663 31.700 -0.139 0.000 0.864 46 L N 1.560 122.661 121.223 -0.202 0.000 2.607 46 L HA 0.239 4.580 4.340 0.000 0.000 0.228 46 L C 1.774 178.602 176.870 -0.070 0.000 1.123 46 L CA 0.565 55.367 54.840 -0.062 0.000 0.890 46 L CB -0.620 41.473 42.059 0.056 0.000 1.103 46 L HN 0.647 nan 8.230 nan 0.000 0.468 47 G N 1.326 110.047 108.800 -0.132 0.000 2.155 47 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 47 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 47 G C 0.230 175.179 174.900 0.082 0.000 0.983 47 G CA 0.415 45.466 45.100 -0.082 0.000 0.676 47 G HN 0.328 nan 8.290 nan 0.000 0.528 48 V N -3.352 116.599 119.914 0.061 0.000 2.735 48 V HA 0.998 5.119 4.120 0.000 0.000 0.310 48 V C -0.017 175.929 176.094 -0.246 0.000 1.061 48 V CA -0.443 61.751 62.300 -0.177 0.000 0.913 48 V CB 1.902 33.412 31.823 -0.522 0.000 1.005 48 V HN 1.795 nan 8.190 nan 0.000 0.428 49 A N 5.547 128.063 122.820 -0.507 0.000 2.401 49 A HA 1.000 5.321 4.320 0.000 0.000 0.310 49 A C -0.647 176.605 177.584 -0.553 0.000 1.075 49 A CA -0.843 50.827 52.037 -0.611 0.000 0.746 49 A CB 1.937 20.353 19.000 -0.974 0.000 1.277 49 A HN 1.012 nan 8.150 nan 0.000 0.425 50 M N 0.983 120.368 119.600 -0.359 0.000 2.484 50 M HA 0.373 4.854 4.480 0.000 0.000 0.289 50 M C -0.817 175.436 176.300 -0.078 0.000 1.206 50 M CA -0.243 54.891 55.300 -0.277 0.000 0.892 50 M CB 2.639 35.000 32.600 -0.398 0.000 1.712 50 M HN 0.841 nan 8.290 nan 0.000 0.462 51 E N 3.208 123.357 120.200 -0.086 0.000 2.073 51 E HA 0.487 4.837 4.350 0.000 0.000 0.269 51 E C -1.379 175.224 176.600 0.005 0.000 0.917 51 E CA -0.346 56.038 56.400 -0.027 0.000 0.757 51 E CB 0.973 30.644 29.700 -0.048 0.000 1.111 51 E HN 0.594 nan 8.360 nan 0.000 0.410 52 L N 4.849 126.111 121.223 0.064 0.000 2.466 52 L HA 0.340 4.680 4.340 0.000 0.000 0.257 52 L C -1.907 174.998 176.870 0.057 0.000 1.189 52 L CA -2.027 52.862 54.840 0.083 0.000 0.813 52 L CB 0.210 42.362 42.059 0.155 0.000 1.118 52 L HN 0.478 nan 8.230 nan 0.000 0.471 53 P HA 0.059 nan 4.420 nan 0.000 0.268 53 P C -0.868 176.525 177.300 0.155 0.000 1.205 53 P CA -0.217 62.895 63.100 0.020 0.000 0.771 53 P CB 0.409 32.003 31.700 -0.176 0.000 0.858 54 E N 1.118 121.394 120.200 0.127 0.000 2.442 54 E HA 0.207 4.557 4.350 0.000 0.000 0.262 54 E C 1.260 177.978 176.600 0.197 0.000 1.004 54 E CA 1.031 57.508 56.400 0.128 0.000 0.928 54 E CB -0.179 29.567 29.700 0.077 0.000 0.937 54 E HN 0.765 nan 8.360 nan 0.000 0.446 55 G N 1.793 110.656 108.800 0.105 0.000 2.168 55 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 55 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 55 G C -0.470 174.352 174.900 -0.131 0.000 0.977 55 G CA 0.327 45.426 45.100 -0.001 0.000 0.659 55 G HN 0.439 nan 8.290 nan 0.000 0.533 56 Y N 0.723 121.024 120.300 0.002 0.000 2.528 56 Y HA 0.624 5.175 4.550 0.000 0.000 0.335 56 Y C 0.545 176.443 175.900 -0.002 0.000 1.093 56 Y CA -0.534 57.560 58.100 -0.009 0.000 1.134 56 Y CB 1.381 39.836 38.460 -0.010 0.000 1.253 56 Y HN 0.414 nan 8.280 nan 0.000 0.478 57 E N 0.845 121.111 120.200 0.110 0.000 2.392 57 E HA 0.895 5.246 4.350 0.000 0.000 0.269 57 E C -1.721 174.891 176.600 0.020 0.000 0.924 57 E CA -1.470 54.966 56.400 0.060 0.000 0.784 57 E CB 2.291 32.011 29.700 0.033 0.000 1.292 57 E HN 0.591 nan 8.360 nan 0.000 0.447 58 A N 1.254 124.101 122.820 0.045 0.000 2.337 58 A HA 0.563 4.883 4.320 0.000 0.000 0.331 58 A C -1.280 176.358 177.584 0.090 0.000 1.137 58 A CA -0.616 51.471 52.037 0.084 0.000 0.807 58 A CB 0.671 19.867 19.000 0.327 0.000 1.250 58 A HN 0.706 nan 8.150 nan 0.000 0.468 59 H N -0.415 118.724 119.070 0.114 0.000 2.495 59 H HA 0.582 5.138 4.556 0.000 0.000 0.348 59 H C -1.098 174.406 175.328 0.292 0.000 1.113 59 H CA -1.005 55.124 56.048 0.135 0.000 1.195 59 H CB 2.078 31.925 29.762 0.141 0.000 1.521 59 H HN 0.398 nan 8.280 nan 0.000 0.509 60 V N 4.046 124.220 119.914 0.433 0.000 2.495 60 V HA 0.388 4.509 4.120 0.000 0.000 0.298 60 V C -0.221 176.160 176.094 0.478 0.000 1.031 60 V CA -0.729 61.883 62.300 0.519 0.000 0.871 60 V CB 1.640 33.714 31.823 0.418 0.000 0.988 60 V HN 0.604 nan 8.190 nan 0.000 0.432 61 V N 2.931 123.161 119.914 0.527 0.000 3.102 61 V HA 0.805 4.925 4.120 0.000 0.000 0.312 61 V C -2.916 173.398 176.094 0.366 0.000 1.135 61 V CA -2.933 59.583 62.300 0.360 0.000 1.022 61 V CB 2.235 34.173 31.823 0.191 0.000 1.056 61 V HN 0.638 nan 8.190 nan 0.000 0.436 62 P HA 0.278 nan 4.420 nan 0.000 0.269 62 P C -0.512 176.857 177.300 0.115 0.000 1.217 62 P CA -0.049 63.209 63.100 0.264 0.000 0.783 62 P CB 0.292 32.184 31.700 0.321 0.000 0.898 63 R N 0.792 121.331 120.500 0.066 0.000 2.707 63 R HA 0.156 4.496 4.340 0.000 0.000 0.270 63 R C 1.726 178.053 176.300 0.046 0.000 1.083 63 R CA -0.158 55.966 56.100 0.039 0.000 1.182 63 R CB -0.206 30.121 30.300 0.045 0.000 1.084 63 R HN 0.446 nan 8.270 nan 0.000 0.528 64 S N 0.676 116.382 115.700 0.011 0.000 2.368 64 S HA -0.214 4.256 4.470 0.000 0.000 0.226 64 S C 1.765 176.400 174.600 0.057 0.000 1.044 64 S CA 2.132 60.344 58.200 0.019 0.000 1.062 64 S CB -0.252 62.944 63.200 -0.007 0.000 0.931 64 S HN 0.815 nan 8.310 nan 0.000 0.440 65 S N 0.595 116.327 115.700 0.053 0.000 2.603 65 S HA 0.054 4.524 4.470 0.000 0.000 0.220 65 S C 1.463 176.114 174.600 0.085 0.000 0.967 65 S CA 0.622 58.854 58.200 0.053 0.000 0.920 65 S CB -0.534 62.675 63.200 0.015 0.000 0.773 65 S HN 0.389 nan 8.310 nan 0.000 0.529 66 T N 1.215 115.856 114.554 0.145 0.000 2.746 66 T HA -0.105 4.245 4.350 0.000 0.000 0.267 66 T C 1.263 176.104 174.700 0.234 0.000 1.039 66 T CA 1.702 63.942 62.100 0.234 0.000 1.142 66 T CB -0.521 68.449 68.868 0.170 0.000 0.866 66 T HN 0.645 nan 8.240 nan 0.000 0.444 67 Y N 1.892 122.276 120.300 0.139 0.000 2.163 67 Y HA -0.056 4.494 4.550 0.000 0.000 0.288 67 Y C 2.519 178.461 175.900 0.071 0.000 1.136 67 Y CA 1.636 59.813 58.100 0.128 0.000 1.147 67 Y CB -0.187 38.337 38.460 0.107 0.000 0.987 67 Y HN 0.010 nan 8.280 nan 0.000 0.509 68 K N 0.295 120.750 120.400 0.091 0.000 2.059 68 K HA -0.276 4.044 4.320 0.000 0.000 0.212 68 K C 1.631 178.120 176.600 -0.184 0.000 1.050 68 K CA 2.394 58.675 56.287 -0.011 0.000 0.927 68 K CB -0.410 32.102 32.500 0.021 0.000 0.714 68 K HN 0.549 nan 8.250 nan 0.000 0.447 69 N N -1.638 116.905 118.700 -0.262 0.000 2.333 69 N HA -0.039 4.701 4.740 0.000 0.000 0.178 69 N C 0.820 175.901 175.510 -0.715 0.000 1.018 69 N CA 0.836 53.550 53.050 -0.560 0.000 0.882 69 N CB 0.165 38.166 38.487 -0.809 0.000 0.984 69 N HN 0.120 nan 8.380 nan 0.000 0.434 70 F N -1.109 118.743 119.950 -0.164 0.000 2.831 70 F HA 0.343 4.870 4.527 0.001 0.000 0.334 70 F C 1.367 177.030 175.800 -0.228 0.000 1.071 70 F CA -0.160 57.749 58.000 -0.152 0.000 1.172 70 F CB 0.472 39.415 39.000 -0.096 0.000 1.054 70 F HN -0.116 nan 8.300 nan 0.000 0.572 71 G N 2.116 110.708 108.800 -0.346 0.000 2.283 71 G HA2 -0.169 3.792 3.960 0.000 0.000 0.280 71 G HA3 -0.169 3.792 3.960 0.000 0.000 0.280 71 G C -0.056 174.734 174.900 -0.184 0.000 1.029 71 G CA 0.430 45.108 45.100 -0.703 0.000 0.840 71 G HN 0.567 nan 8.290 nan 0.000 0.505 72 V N -2.019 117.934 119.914 0.065 0.000 2.815 72 V HA 0.915 5.035 4.120 0.000 0.000 0.314 72 V C 0.520 176.904 176.094 0.482 0.000 1.064 72 V CA -1.166 61.314 62.300 0.300 0.000 0.952 72 V CB 2.097 34.098 31.823 0.296 0.000 1.020 72 V HN 0.911 nan 8.190 nan 0.000 0.439 73 I N -0.151 120.690 120.570 0.452 0.000 2.910 73 I HA 0.618 4.788 4.170 0.000 0.000 0.310 73 I C -0.365 175.904 176.117 0.253 0.000 1.043 73 I CA -0.916 60.608 61.300 0.373 0.000 1.053 73 I CB 2.097 40.258 38.000 0.268 0.000 1.242 73 I HN 0.783 nan 8.210 nan 0.000 0.452 74 Q N 2.044 121.924 119.800 0.133 0.000 2.349 74 Q HA 0.191 4.532 4.340 0.000 0.000 0.254 74 Q C 0.856 176.826 176.000 -0.050 0.000 0.980 74 Q CA -0.134 55.567 55.803 -0.170 0.000 0.924 74 Q CB 1.347 29.951 28.738 -0.223 0.000 1.209 74 Q HN 0.947 nan 8.270 nan 0.000 0.445 75 T N 0.704 115.253 114.554 -0.009 0.000 2.788 75 T HA -0.177 4.174 4.350 0.000 0.000 0.268 75 T C 1.123 175.795 174.700 -0.047 0.000 1.044 75 T CA 1.546 63.651 62.100 0.009 0.000 1.139 75 T CB -0.163 68.736 68.868 0.052 0.000 0.867 75 T HN 0.706 nan 8.240 nan 0.000 0.454 76 N N 1.259 119.927 118.700 -0.054 0.000 2.449 76 N HA 0.068 4.808 4.740 0.000 0.000 0.191 76 N C 0.866 176.351 175.510 -0.042 0.000 1.161 76 N CA 0.708 53.723 53.050 -0.058 0.000 0.863 76 N CB -0.206 38.245 38.487 -0.060 0.000 0.980 76 N HN 0.520 nan 8.380 nan 0.000 0.458 77 S N -0.714 114.969 115.700 -0.028 0.000 2.557 77 S HA -0.322 4.148 4.470 0.000 0.000 0.240 77 S C 0.177 174.797 174.600 0.032 0.000 1.210 77 S CA 1.606 59.807 58.200 0.001 0.000 2.526 77 S CB -1.126 62.068 63.200 -0.010 0.000 1.373 77 S HN 0.686 nan 8.310 nan 0.000 0.497 78 M N 1.914 121.526 119.600 0.019 0.000 2.204 78 M HA 0.569 5.050 4.480 0.000 0.000 0.293 78 M C -0.089 176.227 176.300 0.027 0.000 0.994 78 M CA -0.182 55.153 55.300 0.057 0.000 0.925 78 M CB 1.802 34.423 32.600 0.036 0.000 1.577 78 M HN 0.479 nan 8.290 nan 0.000 0.439 79 G N 3.489 112.329 108.800 0.067 0.000 2.403 79 G HA2 0.507 4.468 3.960 0.000 0.000 0.259 79 G HA3 0.507 4.468 3.960 0.000 0.000 0.259 79 G C -0.994 173.911 174.900 0.007 0.000 1.244 79 G CA -0.386 44.716 45.100 0.003 0.000 0.849 79 G HN 0.583 nan 8.290 nan 0.000 0.532 80 V N 3.843 123.725 119.914 -0.054 0.000 2.495 80 V HA 0.397 4.517 4.120 0.000 0.000 0.298 80 V C -0.388 175.614 176.094 -0.153 0.000 1.031 80 V CA -0.776 61.516 62.300 -0.014 0.000 0.871 80 V CB 1.676 33.506 31.823 0.012 0.000 0.988 80 V HN 0.549 nan 8.190 nan 0.000 0.432 81 I N 3.401 123.868 120.570 -0.171 0.000 2.448 81 I HA 0.338 4.508 4.170 0.000 0.000 0.281 81 I C -0.201 175.865 176.117 -0.086 0.000 1.027 81 I CA -0.384 60.737 61.300 -0.297 0.000 1.111 81 I CB 1.390 38.998 38.000 -0.653 0.000 1.236 81 I HN 0.655 nan 8.210 nan 0.000 0.452 82 D N 4.194 124.566 120.400 -0.047 0.000 2.339 82 D HA 0.064 4.704 4.640 0.000 0.000 0.245 82 D C 1.548 177.897 176.300 0.082 0.000 1.115 82 D CA -0.068 53.947 54.000 0.024 0.000 0.917 82 D CB 1.294 42.102 40.800 0.014 0.000 1.192 82 D HN 0.642 nan 8.370 nan 0.000 0.428 83 E N 0.731 120.983 120.200 0.087 0.000 2.233 83 E HA -0.307 4.043 4.350 0.000 0.000 0.199 83 E C 1.420 178.077 176.600 0.094 0.000 1.004 83 E CA 1.450 57.910 56.400 0.101 0.000 0.819 83 E CB -0.360 29.394 29.700 0.090 0.000 0.738 83 E HN 0.369 nan 8.360 nan 0.000 0.478 84 S N -0.125 115.627 115.700 0.088 0.000 2.481 84 S HA -0.176 4.294 4.470 0.000 0.000 0.231 84 S C 0.902 175.578 174.600 0.128 0.000 0.996 84 S CA 0.061 58.311 58.200 0.084 0.000 0.942 84 S CB -0.425 62.814 63.200 0.065 0.000 0.768 84 S HN 0.427 nan 8.310 nan 0.000 0.520 85 Y N 3.896 124.198 120.300 0.003 0.000 2.724 85 Y HA 0.360 4.910 4.550 0.001 0.000 0.354 85 Y C 1.042 176.963 175.900 0.034 0.000 1.270 85 Y CA -1.012 57.091 58.100 0.006 0.000 1.902 85 Y CB -0.496 37.945 38.460 -0.031 0.000 1.981 85 Y HN 0.474 nan 8.280 nan 0.000 0.428 86 K N 0.481 120.844 120.400 -0.061 0.000 2.501 86 K HA 0.399 4.719 4.320 0.000 0.000 0.204 86 K C 0.740 177.244 176.600 -0.160 0.000 1.067 86 K CA -0.157 56.075 56.287 -0.090 0.000 1.060 86 K CB 0.281 32.768 32.500 -0.022 0.000 0.873 86 K HN 0.450 nan 8.250 nan 0.000 0.540 87 G N 0.871 109.541 108.800 -0.216 0.000 2.651 87 G HA2 -0.046 3.915 3.960 0.000 0.000 0.260 87 G HA3 -0.046 3.915 3.960 0.000 0.000 0.260 87 G C -0.296 174.449 174.900 -0.257 0.000 1.216 87 G CA -0.227 44.756 45.100 -0.194 0.000 0.913 87 G HN 0.160 nan 8.290 nan 0.000 0.535 88 D N -1.161 119.128 120.400 -0.184 0.000 2.312 88 D HA -0.059 4.582 4.640 0.000 0.000 0.211 88 D C 1.362 177.526 176.300 -0.228 0.000 0.964 88 D CA 0.651 54.538 54.000 -0.188 0.000 0.877 88 D CB 0.196 40.945 40.800 -0.085 0.000 0.924 88 D HN 0.260 nan 8.370 nan 0.000 0.515 89 N N 0.515 119.108 118.700 -0.177 0.000 2.275 89 N HA 0.014 4.754 4.740 0.000 0.000 0.236 89 N C -0.817 174.606 175.510 -0.145 0.000 1.154 89 N CA -0.019 52.991 53.050 -0.067 0.000 0.866 89 N CB 0.569 39.121 38.487 0.108 0.000 1.093 89 N HN 0.024 nan 8.380 nan 0.000 0.515 90 D N 0.533 120.643 120.400 -0.482 0.000 2.896 90 D HA 0.125 4.766 4.640 0.000 0.000 0.240 90 D C -0.064 176.013 176.300 -0.372 0.000 1.193 90 D CA -0.031 53.524 54.000 -0.743 0.000 0.983 90 D CB -0.606 39.347 40.800 -1.412 0.000 1.074 90 D HN 0.095 nan 8.370 nan 0.000 0.496 91 F N 0.042 120.100 119.950 0.180 0.000 2.410 91 F HA 0.300 4.827 4.527 0.001 0.000 0.334 91 F C 0.789 176.877 175.800 0.479 0.000 1.134 91 F CA -0.563 57.571 58.000 0.222 0.000 1.227 91 F CB 0.701 39.710 39.000 0.014 0.000 1.194 91 F HN 0.049 nan 8.300 nan 0.000 0.571 92 W N 2.213 123.563 121.300 0.083 0.000 2.449 92 W HA 0.551 5.211 4.660 0.000 0.000 0.331 92 W C -1.153 175.251 176.519 -0.191 0.000 1.119 92 W CA -1.056 56.353 57.345 0.105 0.000 1.240 92 W CB 0.634 30.111 29.460 0.029 0.000 1.251 92 W HN 0.109 nan 8.180 nan 0.000 0.576 93 F N 2.026 122.171 119.950 0.325 0.000 2.576 93 F HA 0.370 4.897 4.527 0.000 0.000 0.313 93 F C -0.795 175.149 175.800 0.239 0.000 1.078 93 F CA -1.388 56.755 58.000 0.238 0.000 0.921 93 F CB 1.390 40.486 39.000 0.159 0.000 1.232 93 F HN 0.032 nan 8.300 nan 0.000 0.459 94 F N 5.856 125.950 119.950 0.240 0.000 2.371 94 F HA 0.500 5.028 4.527 0.000 0.000 0.363 94 F C -2.321 173.548 175.800 0.115 0.000 1.122 94 F CA -2.759 55.337 58.000 0.160 0.000 1.129 94 F CB 0.984 40.045 39.000 0.103 0.000 1.173 94 F HN 0.097 nan 8.300 nan 0.000 0.489 95 P HA 0.175 nan 4.420 nan 0.000 0.277 95 P C -1.177 175.954 177.300 -0.282 0.000 1.354 95 P CA 0.039 63.063 63.100 -0.127 0.000 0.891 95 P CB 0.698 32.494 31.700 0.160 0.000 1.058 96 A N 4.514 127.147 122.820 -0.310 0.000 2.276 96 A HA 0.464 4.784 4.320 0.000 0.000 0.316 96 A C -1.269 176.354 177.584 0.065 0.000 1.229 96 A CA -0.655 51.363 52.037 -0.032 0.000 0.851 96 A CB 0.394 19.496 19.000 0.170 0.000 1.165 96 A HN 0.502 nan 8.150 nan 0.000 0.513 97 Y N 2.615 123.027 120.300 0.186 0.000 2.335 97 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 97 Y C 0.214 176.227 175.900 0.187 0.000 0.977 97 Y CA -0.615 57.636 58.100 0.252 0.000 1.114 97 Y CB 1.374 39.996 38.460 0.270 0.000 1.182 97 Y HN 0.821 nan 8.280 nan 0.000 0.463 98 A N 7.209 129.878 122.820 -0.253 0.000 2.269 98 A HA 0.363 4.683 4.320 0.000 0.000 0.302 98 A C 0.098 177.652 177.584 -0.050 0.000 1.266 98 A CA -0.520 51.465 52.037 -0.086 0.000 0.894 98 A CB 0.065 18.992 19.000 -0.121 0.000 1.147 98 A HN 1.063 nan 8.150 nan 0.000 0.537 99 L N 1.432 122.766 121.223 0.185 0.000 2.554 99 L HA 0.120 4.460 4.340 0.000 0.000 0.226 99 L C 0.859 177.814 176.870 0.141 0.000 1.137 99 L CA 0.479 55.468 54.840 0.249 0.000 0.863 99 L CB -0.502 41.804 42.059 0.411 0.000 0.985 99 L HN 0.915 nan 8.230 nan 0.000 0.451 100 R N -3.059 117.479 120.500 0.062 0.000 2.716 100 R HA 0.333 4.673 4.340 0.000 0.000 0.271 100 R C -1.393 174.905 176.300 -0.002 0.000 1.028 100 R CA -0.918 55.200 56.100 0.029 0.000 0.883 100 R CB 0.131 30.448 30.300 0.029 0.000 1.250 100 R HN -0.292 nan 8.270 nan 0.000 0.465 101 D N 0.644 121.042 120.400 -0.003 0.000 2.583 101 D HA 0.227 4.868 4.640 0.000 0.000 0.232 101 D C -0.396 175.903 176.300 -0.002 0.000 1.128 101 D CA 1.037 55.033 54.000 -0.007 0.000 0.859 101 D CB 0.951 41.749 40.800 -0.003 0.000 1.169 101 D HN 0.532 nan 8.370 nan 0.000 0.481 102 T N 1.400 115.957 114.554 0.006 0.000 2.843 102 T HA 0.402 4.752 4.350 0.000 0.000 0.302 102 T C -1.689 173.037 174.700 0.043 0.000 1.232 102 T CA -0.718 61.404 62.100 0.036 0.000 1.009 102 T CB 1.239 70.146 68.868 0.065 0.000 1.254 102 T HN 0.268 nan 8.240 nan 0.000 0.504 103 E N 2.335 122.589 120.200 0.090 0.000 2.343 103 E HA 0.373 4.723 4.350 0.000 0.000 0.260 103 E C -1.062 175.620 176.600 0.136 0.000 0.908 103 E CA -0.380 56.065 56.400 0.076 0.000 0.814 103 E CB 1.852 31.588 29.700 0.060 0.000 1.302 103 E HN 0.482 nan 8.360 nan 0.000 0.408 104 I N 2.945 123.526 120.570 0.019 0.000 2.385 104 I HA 0.219 4.389 4.170 0.000 0.000 0.294 104 I C 0.179 176.273 176.117 -0.039 0.000 0.988 104 I CA -0.586 60.651 61.300 -0.106 0.000 1.265 104 I CB 0.742 38.542 38.000 -0.333 0.000 1.388 104 I HN 0.055 nan 8.210 nan 0.000 0.480 105 K N 5.317 125.717 120.400 0.001 0.000 2.156 105 K HA 0.340 4.660 4.320 0.000 0.000 0.254 105 K C -0.416 176.171 176.600 -0.022 0.000 0.950 105 K CA -1.001 55.291 56.287 0.009 0.000 0.849 105 K CB 1.448 33.976 32.500 0.046 0.000 1.100 105 K HN 0.412 nan 8.250 nan 0.000 0.434 106 K N 0.243 120.630 120.400 -0.021 0.000 2.530 106 K HA -0.034 4.286 4.320 0.000 0.000 0.280 106 K C 0.750 177.339 176.600 -0.019 0.000 1.004 106 K CA 1.619 57.890 56.287 -0.027 0.000 1.071 106 K CB -0.096 32.390 32.500 -0.023 0.000 0.876 106 K HN 0.784 nan 8.250 nan 0.000 0.487 107 G N 3.223 112.008 108.800 -0.024 0.000 2.258 107 G HA2 -0.219 3.741 3.960 0.000 0.000 0.233 107 G HA3 -0.219 3.741 3.960 0.000 0.000 0.233 107 G C -0.461 174.438 174.900 -0.002 0.000 1.006 107 G CA 0.122 45.214 45.100 -0.012 0.000 0.620 107 G HN 0.735 nan 8.290 nan 0.000 0.511 108 D N 1.693 122.090 120.400 -0.005 0.000 2.450 108 D HA 0.342 4.982 4.640 0.000 0.000 0.247 108 D C 1.169 177.453 176.300 -0.027 0.000 1.162 108 D CA 0.153 54.165 54.000 0.020 0.000 0.879 108 D CB 0.370 41.172 40.800 0.004 0.000 1.163 108 D HN 0.441 nan 8.370 nan 0.000 0.472 109 R N 2.525 123.040 120.500 0.026 0.000 2.522 109 R HA 0.131 4.471 4.340 0.000 0.000 0.284 109 R C 0.906 177.178 176.300 -0.047 0.000 1.032 109 R CA 0.055 56.162 56.100 0.012 0.000 1.049 109 R CB 1.014 31.345 30.300 0.053 0.000 0.956 109 R HN 0.551 nan 8.270 nan 0.000 0.422 110 I N 1.824 122.306 120.570 -0.147 0.000 4.624 110 I HA 0.076 4.246 4.170 0.000 0.000 0.327 110 I C -0.134 175.724 176.117 -0.432 0.000 1.295 110 I CA 0.347 61.427 61.300 -0.368 0.000 1.267 110 I CB 0.696 38.363 38.000 -0.555 0.000 1.249 110 I HN 0.800 nan 8.210 nan 0.000 0.440 111 C N -0.057 119.134 119.300 -0.181 0.000 3.314 111 C HA 0.685 5.146 4.460 0.000 0.000 0.344 111 C C -1.327 173.778 174.990 0.192 0.000 1.461 111 C CA -0.570 58.445 59.018 -0.005 0.000 1.249 111 C CB 1.251 29.044 27.740 0.087 0.000 1.632 111 C HN 0.434 nan 8.230 nan 0.000 0.452 112 Q N 0.863 120.867 119.800 0.341 0.000 2.379 112 Q HA 0.810 5.150 4.340 0.000 0.000 0.278 112 Q C -1.320 175.145 176.000 0.775 0.000 1.068 112 Q CA -0.463 55.626 55.803 0.476 0.000 0.816 112 Q CB 2.383 31.340 28.738 0.365 0.000 1.387 112 Q HN 1.328 nan 8.270 nan 0.000 0.413 113 F N -0.318 119.943 119.950 0.519 0.000 2.588 113 F HA 0.846 5.373 4.527 0.000 0.000 0.314 113 F C -1.210 174.512 175.800 -0.129 0.000 1.069 113 F CA -0.959 57.236 58.000 0.324 0.000 0.931 113 F CB 1.911 41.139 39.000 0.381 0.000 1.260 113 F HN 0.863 nan 8.300 nan 0.000 0.465 114 R N 3.353 123.361 120.500 -0.821 0.000 2.855 114 R HA 0.818 5.159 4.340 0.000 0.000 0.266 114 R C -1.353 174.697 176.300 -0.416 0.000 1.034 114 R CA -1.013 54.473 56.100 -1.024 0.000 0.944 114 R CB 2.043 31.321 30.300 -1.703 0.000 1.219 114 R HN 0.961 nan 8.270 nan 0.000 0.474 115 I N -1.233 119.162 120.570 -0.292 0.000 2.783 115 I HA 0.659 4.829 4.170 0.000 0.000 0.312 115 I C -0.408 175.639 176.117 -0.117 0.000 0.988 115 I CA -1.210 60.033 61.300 -0.094 0.000 1.182 115 I CB 1.792 39.798 38.000 0.010 0.000 1.368 115 I HN 0.712 nan 8.210 nan 0.000 0.511 116 M N 2.765 122.364 119.600 -0.002 0.000 2.471 116 M HA 0.342 4.822 4.480 0.000 0.000 0.284 116 M C -1.212 175.035 176.300 -0.089 0.000 1.203 116 M CA -0.722 54.581 55.300 0.006 0.000 0.915 116 M CB 2.203 34.689 32.600 -0.191 0.000 1.734 116 M HN 0.723 nan 8.290 nan 0.000 0.485 117 K N 3.429 123.606 120.400 -0.372 0.000 2.451 117 K HA 0.113 4.434 4.320 0.000 0.000 0.280 117 K C -0.590 175.800 176.600 -0.350 0.000 1.020 117 K CA 0.408 56.211 56.287 -0.806 0.000 1.008 117 K CB 0.620 32.766 32.500 -0.591 0.000 0.917 117 K HN 0.584 nan 8.250 nan 0.000 0.478 118 K N 3.310 123.523 120.400 -0.311 0.000 2.286 118 K HA -0.038 4.283 4.320 0.000 0.000 0.256 118 K C 0.536 177.073 176.600 -0.104 0.000 0.999 118 K CA 0.015 56.221 56.287 -0.136 0.000 0.908 118 K CB 0.293 32.736 32.500 -0.095 0.000 0.981 118 K HN 0.577 nan 8.250 nan 0.000 0.500 119 M N 1.890 121.461 119.600 -0.049 0.000 2.245 119 M HA 0.181 4.661 4.480 0.000 0.000 0.344 119 M C -2.012 174.264 176.300 -0.041 0.000 1.170 119 M CA -1.209 54.070 55.300 -0.035 0.000 1.135 119 M CB 0.076 32.668 32.600 -0.013 0.000 1.574 119 M HN 0.292 nan 8.290 nan 0.000 0.452 120 P HA 0.187 nan 4.420 nan 0.000 0.271 120 P C -0.687 176.599 177.300 -0.023 0.000 1.233 120 P CA -0.329 62.751 63.100 -0.033 0.000 0.789 120 P CB 0.177 31.861 31.700 -0.027 0.000 0.951 121 A N 1.287 124.094 122.820 -0.020 0.000 2.584 121 A HA 0.311 4.631 4.320 0.000 0.000 0.239 121 A C 0.515 178.092 177.584 -0.012 0.000 1.043 121 A CA 0.134 52.162 52.037 -0.015 0.000 0.756 121 A CB -0.789 18.203 19.000 -0.012 0.000 0.963 121 A HN 0.441 nan 8.150 nan 0.000 0.511 122 V N 0.537 120.444 119.914 -0.011 0.000 2.823 122 V HA 0.721 4.841 4.120 0.000 0.000 0.312 122 V C -0.277 175.812 176.094 -0.008 0.000 1.072 122 V CA -0.891 61.403 62.300 -0.009 0.000 0.937 122 V CB 1.815 33.633 31.823 -0.009 0.000 1.013 122 V HN 0.917 nan 8.190 nan 0.000 0.430 123 E N 2.568 122.764 120.200 -0.007 0.000 2.113 123 E HA 0.489 4.840 4.350 0.000 0.000 0.273 123 E C -1.590 175.006 176.600 -0.007 0.000 0.924 123 E CA -0.860 55.535 56.400 -0.007 0.000 0.764 123 E CB 1.643 31.339 29.700 -0.006 0.000 1.104 123 E HN 0.686 nan 8.360 nan 0.000 0.406 124 L N 4.780 125.998 121.223 -0.009 0.000 2.319 124 L HA 0.212 4.553 4.340 0.000 0.000 0.280 124 L C -0.659 176.205 176.870 -0.010 0.000 1.099 124 L CA -0.130 54.704 54.840 -0.010 0.000 0.828 124 L CB 1.437 43.489 42.059 -0.011 0.000 1.150 124 L HN 0.355 nan 8.230 nan 0.000 0.442 125 V N 3.474 123.382 119.914 -0.010 0.000 2.407 125 V HA 0.307 4.427 4.120 0.000 0.000 0.291 125 V C 0.068 176.154 176.094 -0.013 0.000 1.018 125 V CA -0.971 61.323 62.300 -0.010 0.000 0.842 125 V CB 1.543 33.362 31.823 -0.007 0.000 0.996 125 V HN 0.715 nan 8.190 nan 0.000 0.426 126 E N 3.775 123.965 120.200 -0.017 0.000 2.344 126 E HA 0.456 4.807 4.350 0.000 0.000 0.270 126 E C -0.563 176.022 176.600 -0.025 0.000 1.021 126 E CA -0.323 56.063 56.400 -0.024 0.000 0.887 126 E CB 1.385 31.069 29.700 -0.027 0.000 0.997 126 E HN 0.672 nan 8.360 nan 0.000 0.429 127 V N 1.169 121.064 119.914 -0.032 0.000 2.864 127 V HA 0.343 4.463 4.120 0.000 0.000 0.314 127 V C 0.555 176.604 176.094 -0.076 0.000 1.073 127 V CA -0.619 61.661 62.300 -0.032 0.000 0.956 127 V CB 1.846 33.663 31.823 -0.010 0.000 1.023 127 V HN 0.846 nan 8.190 nan 0.000 0.435 128 E N 0.390 120.536 120.200 -0.090 0.000 2.152 128 E HA 0.060 4.410 4.350 0.000 0.000 0.192 128 E C -0.107 176.176 176.600 -0.529 0.000 0.983 128 E CA 1.095 57.354 56.400 -0.236 0.000 0.818 128 E CB 0.056 29.681 29.700 -0.125 0.000 0.758 128 E HN 0.759 nan 8.360 nan 0.000 0.467 129 H N -1.172 117.896 119.070 -0.004 0.000 2.996 129 H HA 0.315 4.871 4.556 0.000 0.000 0.368 129 H C -0.506 174.819 175.328 -0.004 0.000 1.185 129 H CA -0.610 55.436 56.048 -0.004 0.000 1.160 129 H CB 1.299 31.059 29.762 -0.004 0.000 1.820 129 H HN -0.091 nan 8.280 nan 0.000 0.547 130 L N 0.000 121.295 121.223 0.121 0.000 2.949 130 L HA 0.000 4.340 4.340 0.000 0.000 0.249 130 L CA 0.000 54.880 54.840 0.067 0.000 0.813 130 L CB 0.000 42.083 42.059 0.039 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502