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 2c57_1_J DATA FIRST_RESID -18 DATA SEQUENCE GSSHHHHHHS SXXXXXXSHM KILVIQGPNL NMLGXXXXXX XGMVTLDQIH DATA SEQUENCE EIMQTFVKQG NLDVELEFFQ TNFEGEIIDK IQESVGSDYE GIIINPGAFS DATA SEQUENCE HTSIAIADAI MLAGKPVIEV HLTNIQAREE FRKNSYTGAA CGGVIMGFGP DATA SEQUENCE LGYNMALMAM VNILAEMKAF QEAQKNN 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 -18 G HA2 0.000 nan 3.960 nan 0.000 0.244 -18 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -18 G C 0.000 174.828 174.900 -0.120 0.000 0.946 -18 G CA 0.000 44.976 45.100 -0.207 0.000 0.502 -17 S N -0.947 114.620 115.700 -0.220 0.000 2.621 -17 S HA 0.860 5.330 4.470 0.000 0.000 0.302 -17 S C -0.476 174.059 174.600 -0.109 0.000 1.093 -17 S CA -0.467 57.647 58.200 -0.143 0.000 1.017 -17 S CB 1.678 64.803 63.200 -0.124 0.000 1.077 -17 S HN 0.852 nan 8.310 nan 0.000 0.517 -16 S N 1.556 117.118 115.700 -0.230 0.000 2.652 -16 S HA 0.397 4.867 4.470 0.000 0.000 0.273 -16 S C -1.568 172.857 174.600 -0.293 0.000 1.172 -16 S CA -0.663 57.505 58.200 -0.054 0.000 1.009 -16 S CB 0.240 63.514 63.200 0.124 0.000 1.094 -16 S HN 0.745 nan 8.310 nan 0.000 0.471 -15 H N 2.585 121.834 119.070 0.298 0.000 2.771 -15 H HA 0.624 5.180 4.556 0.000 0.000 0.367 -15 H C -0.504 175.076 175.328 0.420 0.000 1.172 -15 H CA -0.705 55.531 56.048 0.312 0.000 1.186 -15 H CB 1.894 31.814 29.762 0.262 0.000 1.790 -15 H HN 0.685 nan 8.280 nan 0.000 0.556 -14 H N 0.041 119.338 119.070 0.379 0.000 3.043 -14 H HA 0.016 4.572 4.556 0.000 0.000 0.317 -14 H C -0.868 174.630 175.328 0.282 0.000 1.321 -14 H CA -0.229 55.989 56.048 0.284 0.000 1.243 -14 H CB 1.688 31.562 29.762 0.187 0.000 1.924 -14 H HN 0.790 nan 8.280 nan 0.000 0.527 -13 H N 1.856 120.771 119.070 -0.259 0.000 2.501 -13 H HA 0.062 4.618 4.556 -0.000 0.000 0.281 -13 H C 0.791 176.217 175.328 0.164 0.000 0.988 -13 H CA 1.974 58.030 56.048 0.014 0.000 1.232 -13 H CB 1.114 30.903 29.762 0.045 0.000 1.455 -13 H HN 0.871 nan 8.280 nan 0.000 0.501 -12 H N -1.208 117.928 119.070 0.110 0.000 1.804 -12 H HA -0.066 4.490 4.556 -0.000 0.000 0.115 -12 H C -0.708 174.859 175.328 0.397 0.000 1.152 -12 H CA 1.667 57.889 56.048 0.289 0.000 0.415 -12 H CB -0.893 29.006 29.762 0.229 0.000 0.316 -12 H HN 0.488 nan 8.280 nan 0.000 0.207 -11 H N -0.632 118.513 119.070 0.126 0.000 4.681 -11 H HA -0.114 4.442 4.556 0.000 0.000 0.273 -11 H C -0.255 175.096 175.328 0.038 0.000 0.577 -11 H CA 1.009 57.119 56.048 0.103 0.000 0.730 -11 H CB -0.758 29.077 29.762 0.123 0.000 0.982 -11 H HN 0.585 nan 8.280 nan 0.000 0.312 -10 H N 3.102 121.584 119.070 -0.979 0.000 2.399 -10 H HA 0.174 4.730 4.556 0.000 0.000 0.300 -10 H C 0.931 176.080 175.328 -0.299 0.000 1.048 -10 H CA 1.494 57.253 56.048 -0.481 0.000 1.370 -10 H CB -0.141 29.469 29.762 -0.254 0.000 1.428 -10 H HN 1.117 nan 8.280 nan 0.000 0.534 -9 S N -0.019 115.580 115.700 -0.169 0.000 3.741 -9 S HA -0.164 4.306 4.470 0.000 0.000 0.746 -9 S C 0.388 175.025 174.600 0.062 0.000 0.477 -9 S CA 0.281 58.543 58.200 0.104 0.000 1.449 -9 S CB -1.938 61.304 63.200 0.071 0.000 0.863 -9 S HN 0.755 nan 8.310 nan 0.000 1.075 0 H N 1.433 120.486 119.070 -0.027 0.000 2.878 0 H HA 0.553 5.109 4.556 -0.000 0.000 0.290 0 H C -0.364 174.917 175.328 -0.078 0.000 1.065 0 H CA 0.321 56.325 56.048 -0.073 0.000 1.477 0 H CB 0.293 29.971 29.762 -0.139 0.000 1.484 0 H HN 0.367 nan 8.280 nan 0.000 0.504 1 M N 5.125 124.596 119.600 -0.215 0.000 2.072 1 M HA 0.273 4.753 4.480 0.000 0.000 0.331 1 M C -0.045 176.207 176.300 -0.081 0.000 1.004 1 M CA -0.551 54.715 55.300 -0.056 0.000 0.952 1 M CB 1.390 33.959 32.600 -0.052 0.000 1.511 1 M HN 0.681 nan 8.290 nan 0.000 0.422 2 K N 4.335 124.809 120.400 0.122 0.000 2.339 2 K HA 0.534 4.854 4.320 0.000 0.000 0.286 2 K C -0.729 176.021 176.600 0.251 0.000 1.050 2 K CA -0.103 56.302 56.287 0.196 0.000 0.956 2 K CB 0.195 32.770 32.500 0.125 0.000 0.990 2 K HN 0.584 nan 8.250 nan 0.000 0.475 3 I N 2.291 122.964 120.570 0.173 0.000 2.530 3 I HA 0.425 4.595 4.170 0.000 0.000 0.297 3 I C -0.611 175.425 176.117 -0.135 0.000 1.011 3 I CA -1.584 59.744 61.300 0.046 0.000 1.107 3 I CB 1.545 39.533 38.000 -0.019 0.000 1.285 3 I HN 0.630 nan 8.210 nan 0.000 0.436 4 L N 7.323 128.385 121.223 -0.270 0.000 2.294 4 L HA 0.487 4.827 4.340 0.000 0.000 0.283 4 L C -0.675 176.069 176.870 -0.210 0.000 1.015 4 L CA -0.376 54.207 54.840 -0.428 0.000 0.831 4 L CB 1.318 43.017 42.059 -0.599 0.000 1.217 4 L HN 0.275 nan 8.230 nan 0.000 0.420 5 V N 7.016 126.808 119.914 -0.202 0.000 2.406 5 V HA 0.395 4.515 4.120 0.000 0.000 0.272 5 V C 0.313 176.481 176.094 0.123 0.000 1.043 5 V CA -0.231 62.063 62.300 -0.009 0.000 0.915 5 V CB 0.970 32.813 31.823 0.033 0.000 0.988 5 V HN 0.587 nan 8.190 nan 0.000 0.466 6 I N 5.265 125.937 120.570 0.170 0.000 2.382 6 I HA 0.337 4.507 4.170 0.000 0.000 0.285 6 I C -0.247 175.997 176.117 0.212 0.000 1.007 6 I CA -0.529 60.917 61.300 0.244 0.000 1.142 6 I CB 1.585 39.731 38.000 0.244 0.000 1.289 6 I HN 0.538 nan 8.210 nan 0.000 0.453 7 Q N 5.361 125.274 119.800 0.188 0.000 2.296 7 Q HA 0.352 4.692 4.340 0.000 0.000 0.257 7 Q C 0.476 176.502 176.000 0.043 0.000 0.942 7 Q CA -0.283 55.602 55.803 0.137 0.000 0.939 7 Q CB 2.078 30.899 28.738 0.138 0.000 1.198 7 Q HN 0.809 nan 8.270 nan 0.000 0.429 8 G N 3.618 112.442 108.800 0.041 0.000 2.486 8 G HA2 0.289 4.249 3.960 0.000 0.000 0.272 8 G HA3 0.289 4.249 3.960 0.000 0.000 0.272 8 G C -2.383 172.449 174.900 -0.114 0.000 1.426 8 G CA -0.782 44.298 45.100 -0.033 0.000 1.058 8 G HN 0.379 nan 8.290 nan 0.000 0.531 9 P HA 0.274 nan 4.420 nan 0.000 0.284 9 P C -0.006 177.201 177.300 -0.156 0.000 1.253 9 P CA -0.347 62.606 63.100 -0.245 0.000 0.800 9 P CB 1.254 32.638 31.700 -0.527 0.000 0.961 10 N N 0.284 118.937 118.700 -0.078 0.000 2.924 10 N HA -0.168 4.572 4.740 0.000 0.000 0.210 10 N C 1.083 176.576 175.510 -0.028 0.000 0.902 10 N CA 1.149 54.173 53.050 -0.043 0.000 1.061 10 N CB -1.953 36.508 38.487 -0.043 0.000 0.985 10 N HN 0.325 nan 8.380 nan 0.000 0.600 11 L N 1.736 122.942 121.223 -0.028 0.000 2.189 11 L HA -0.187 4.153 4.340 0.000 0.000 0.214 11 L C 2.043 178.892 176.870 -0.034 0.000 1.097 11 L CA 1.854 56.687 54.840 -0.012 0.000 0.764 11 L CB -0.562 41.504 42.059 0.013 0.000 0.900 11 L HN 0.418 nan 8.230 nan 0.000 0.436 12 N N -0.011 118.668 118.700 -0.034 0.000 2.588 12 N HA -0.249 4.491 4.740 0.000 0.000 0.190 12 N C 1.469 176.959 175.510 -0.034 0.000 1.094 12 N CA 1.403 54.432 53.050 -0.035 0.000 0.921 12 N CB -0.175 38.298 38.487 -0.024 0.000 0.959 12 N HN 0.348 nan 8.380 nan 0.000 0.448 13 M N -0.136 119.447 119.600 -0.028 0.000 2.414 13 M HA 0.284 4.764 4.480 0.000 0.000 0.251 13 M C -0.381 175.904 176.300 -0.026 0.000 1.116 13 M CA -0.135 55.152 55.300 -0.022 0.000 1.056 13 M CB 0.120 32.713 32.600 -0.012 0.000 1.388 13 M HN -0.075 nan 8.290 nan 0.000 0.487 14 L N 1.070 122.273 121.223 -0.033 0.000 2.628 14 L HA 0.350 4.690 4.340 0.000 0.000 0.274 14 L C 0.860 177.706 176.870 -0.039 0.000 1.209 14 L CA 0.620 55.441 54.840 -0.032 0.000 0.930 14 L CB -1.292 40.745 42.059 -0.036 0.000 1.183 14 L HN 0.375 nan 8.230 nan 0.000 0.492 24 M N 0.491 120.086 119.600 -0.008 0.000 2.596 24 M HA 0.413 4.893 4.480 0.000 0.000 0.364 24 M C -0.084 176.202 176.300 -0.023 0.000 1.158 24 M CA 0.123 55.415 55.300 -0.014 0.000 0.940 24 M CB 1.436 34.029 32.600 -0.012 0.000 1.388 24 M HN 0.154 nan 8.290 nan 0.000 0.522 25 V N 0.738 120.636 119.914 -0.027 0.000 2.743 25 V HA 0.577 4.697 4.120 0.000 0.000 0.301 25 V C 0.655 176.711 176.094 -0.062 0.000 1.057 25 V CA -0.419 61.855 62.300 -0.044 0.000 1.006 25 V CB 1.700 33.500 31.823 -0.039 0.000 1.024 25 V HN 0.542 nan 8.190 nan 0.000 0.473 26 T N 1.295 115.794 114.554 -0.092 0.000 2.949 26 T HA 0.450 4.800 4.350 0.000 0.000 0.287 26 T C 0.642 175.218 174.700 -0.205 0.000 1.034 26 T CA -0.525 61.502 62.100 -0.122 0.000 1.018 26 T CB 1.446 70.247 68.868 -0.110 0.000 1.135 26 T HN 0.351 nan 8.240 nan 0.000 0.532 27 L N 0.621 121.689 121.223 -0.257 0.000 2.109 27 L HA 0.122 4.462 4.340 0.000 0.000 0.207 27 L C 1.896 178.339 176.870 -0.711 0.000 1.086 27 L CA 1.840 56.405 54.840 -0.459 0.000 0.760 27 L CB -0.720 41.118 42.059 -0.368 0.000 0.910 27 L HN 0.723 nan 8.230 nan 0.000 0.437 28 D N -0.603 119.520 120.400 -0.462 0.000 2.144 28 D HA -0.213 4.427 4.640 0.000 0.000 0.199 28 D C 2.178 178.252 176.300 -0.376 0.000 0.984 28 D CA 1.191 54.926 54.000 -0.442 0.000 0.834 28 D CB -0.067 40.551 40.800 -0.304 0.000 0.955 28 D HN 0.488 nan 8.370 nan 0.000 0.465 29 Q N -0.181 119.448 119.800 -0.285 0.000 2.124 29 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 29 Q C 2.336 178.204 176.000 -0.220 0.000 0.977 29 Q CA 0.712 56.396 55.803 -0.199 0.000 0.850 29 Q CB 0.003 28.656 28.738 -0.141 0.000 0.901 29 Q HN 0.360 nan 8.270 nan 0.000 0.429 30 I N -0.413 119.956 120.570 -0.334 0.000 2.394 30 I HA -0.264 3.906 4.170 0.000 0.000 0.251 30 I C 1.731 177.675 176.117 -0.289 0.000 1.136 30 I CA 1.153 62.263 61.300 -0.318 0.000 1.425 30 I CB -0.243 37.501 38.000 -0.428 0.000 1.079 30 I HN 0.304 nan 8.210 nan 0.000 0.425 31 H N 0.674 119.473 119.070 -0.451 0.000 2.326 31 H HA -0.144 4.412 4.556 0.000 0.000 0.301 31 H C 2.206 177.345 175.328 -0.315 0.000 1.081 31 H CA 1.316 56.956 56.048 -0.680 0.000 1.334 31 H CB 0.008 28.942 29.762 -1.380 0.000 1.385 31 H HN 0.447 nan 8.280 nan 0.000 0.504 32 E N 1.420 121.554 120.200 -0.109 0.000 2.077 32 E HA -0.167 4.183 4.350 0.000 0.000 0.193 32 E C 2.049 178.666 176.600 0.029 0.000 0.989 32 E CA 1.216 57.605 56.400 -0.018 0.000 0.800 32 E CB -0.355 29.328 29.700 -0.029 0.000 0.746 32 E HN 0.477 nan 8.360 nan 0.000 0.452 33 I N 1.095 121.668 120.570 0.004 0.000 2.113 33 I HA -0.373 3.797 4.170 0.000 0.000 0.242 33 I C 2.859 179.041 176.117 0.109 0.000 1.057 33 I CA 1.736 63.060 61.300 0.040 0.000 1.314 33 I CB -0.366 37.633 38.000 0.000 0.000 1.022 33 I HN 0.193 nan 8.210 nan 0.000 0.408 34 M N -0.413 119.260 119.600 0.120 0.000 2.115 34 M HA -0.324 4.156 4.480 0.000 0.000 0.258 34 M C 2.458 178.925 176.300 0.278 0.000 1.071 34 M CA 2.058 57.492 55.300 0.223 0.000 1.100 34 M CB -0.567 32.228 32.600 0.325 0.000 1.292 34 M HN 0.217 nan 8.290 nan 0.000 0.415 35 Q N -0.493 119.455 119.800 0.247 0.000 2.077 35 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 35 Q C 1.825 177.891 176.000 0.110 0.000 0.989 35 Q CA 2.372 58.278 55.803 0.171 0.000 0.853 35 Q CB -0.113 28.714 28.738 0.148 0.000 0.907 35 Q HN 0.520 nan 8.270 nan 0.000 0.418 36 T N 0.036 114.658 114.554 0.113 0.000 2.849 36 T HA -0.172 4.178 4.350 0.000 0.000 0.270 36 T C 1.087 175.865 174.700 0.130 0.000 1.066 36 T CA 1.145 63.299 62.100 0.090 0.000 1.130 36 T CB -0.258 68.661 68.868 0.084 0.000 0.864 36 T HN 0.357 nan 8.240 nan 0.000 0.481 37 F N 0.825 120.786 119.950 0.018 0.000 2.776 37 F HA 0.226 4.753 4.527 0.000 0.000 0.300 37 F C 1.601 177.403 175.800 0.004 0.000 1.116 37 F CA 0.022 58.031 58.000 0.014 0.000 1.375 37 F CB 0.166 39.183 39.000 0.029 0.000 1.109 37 F HN -0.097 nan 8.300 nan 0.000 0.585 38 V N 0.558 120.486 119.914 0.023 0.000 2.403 38 V HA -0.026 4.094 4.120 0.000 0.000 0.239 38 V C 2.704 178.724 176.094 -0.122 0.000 1.041 38 V CA 1.862 64.111 62.300 -0.086 0.000 1.051 38 V CB -1.216 30.611 31.823 0.007 0.000 0.704 38 V HN 0.190 nan 8.190 nan 0.000 0.472 39 K N 0.111 120.465 120.400 -0.077 0.000 2.228 39 K HA -0.284 4.036 4.320 0.000 0.000 0.205 39 K C 2.026 178.566 176.600 -0.101 0.000 1.045 39 K CA 2.178 58.410 56.287 -0.092 0.000 0.931 39 K CB -0.692 31.759 32.500 -0.082 0.000 0.727 39 K HN 0.527 nan 8.250 nan 0.000 0.458 40 Q N -0.307 119.425 119.800 -0.113 0.000 2.061 40 Q HA 0.025 4.365 4.340 0.000 0.000 0.195 40 Q C 2.472 178.361 176.000 -0.185 0.000 0.967 40 Q CA 1.821 57.552 55.803 -0.121 0.000 0.829 40 Q CB -0.691 27.999 28.738 -0.080 0.000 0.900 40 Q HN 0.490 nan 8.270 nan 0.000 0.450 41 G N 1.424 110.032 108.800 -0.321 0.000 2.527 41 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 41 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 41 G C 0.457 175.231 174.900 -0.210 0.000 1.117 41 G CA 0.746 45.633 45.100 -0.355 0.000 0.759 41 G HN 0.568 nan 8.290 nan 0.000 0.556 42 N N -1.240 117.361 118.700 -0.165 0.000 2.688 42 N HA -0.128 4.612 4.740 0.000 0.000 0.261 42 N C -0.789 174.656 175.510 -0.108 0.000 1.116 42 N CA 0.496 53.476 53.050 -0.117 0.000 0.689 42 N CB -1.403 37.029 38.487 -0.092 0.000 0.882 42 N HN 0.360 nan 8.380 nan 0.000 0.554 43 L N 0.964 122.119 121.223 -0.112 0.000 2.404 43 L HA 0.284 4.624 4.340 0.000 0.000 0.272 43 L C 0.226 177.040 176.870 -0.093 0.000 0.980 43 L CA -0.861 53.919 54.840 -0.101 0.000 0.836 43 L CB 1.694 43.684 42.059 -0.115 0.000 1.238 43 L HN -0.001 nan 8.230 nan 0.000 0.408 44 D N 2.974 123.323 120.400 -0.085 0.000 2.597 44 D HA 0.206 4.846 4.640 0.000 0.000 0.228 44 D C -0.728 175.426 176.300 -0.245 0.000 1.120 44 D CA 0.333 54.267 54.000 -0.110 0.000 1.083 44 D CB 0.176 40.945 40.800 -0.051 0.000 1.116 44 D HN 0.041 nan 8.370 nan 0.000 0.487 45 V N 2.426 122.212 119.914 -0.213 0.000 2.540 45 V HA 0.312 4.432 4.120 0.000 0.000 0.302 45 V C 0.139 176.102 176.094 -0.218 0.000 1.035 45 V CA -0.965 61.200 62.300 -0.225 0.000 0.873 45 V CB 1.987 33.752 31.823 -0.097 0.000 0.992 45 V HN 0.214 nan 8.190 nan 0.000 0.428 46 E N 4.191 124.243 120.200 -0.246 0.000 2.133 46 E HA 0.556 4.906 4.350 0.000 0.000 0.274 46 E C -1.318 175.257 176.600 -0.041 0.000 0.930 46 E CA -0.519 55.827 56.400 -0.090 0.000 0.770 46 E CB 1.382 31.106 29.700 0.040 0.000 1.104 46 E HN 0.561 nan 8.360 nan 0.000 0.403 47 L N 3.319 124.465 121.223 -0.128 0.000 2.343 47 L HA 0.429 4.769 4.340 0.000 0.000 0.275 47 L C 0.119 176.822 176.870 -0.280 0.000 1.056 47 L CA -0.380 54.278 54.840 -0.303 0.000 0.804 47 L CB 1.334 43.025 42.059 -0.613 0.000 1.203 47 L HN 0.554 nan 8.230 nan 0.000 0.440 48 E N 1.621 121.606 120.200 -0.357 0.000 2.224 48 E HA 0.466 4.816 4.350 0.000 0.000 0.265 48 E C -1.664 174.682 176.600 -0.424 0.000 0.878 48 E CA -0.596 55.675 56.400 -0.214 0.000 0.759 48 E CB 1.236 30.908 29.700 -0.046 0.000 1.164 48 E HN 0.258 nan 8.360 nan 0.000 0.414 49 F N 3.815 123.774 119.950 0.016 0.000 2.450 49 F HA 0.579 5.106 4.527 -0.000 0.000 0.332 49 F C -0.566 175.304 175.800 0.117 0.000 1.093 49 F CA -0.753 57.195 58.000 -0.085 0.000 1.003 49 F CB 1.287 40.081 39.000 -0.343 0.000 1.151 49 F HN 0.393 nan 8.300 nan 0.000 0.474 50 F N 3.791 123.819 119.950 0.129 0.000 2.787 50 F HA 0.303 4.830 4.527 0.000 0.000 0.340 50 F C -1.200 174.666 175.800 0.110 0.000 1.232 50 F CA -0.523 57.520 58.000 0.071 0.000 1.051 50 F CB 1.057 40.061 39.000 0.006 0.000 1.330 50 F HN 0.402 nan 8.300 nan 0.000 0.522 51 Q N 4.003 123.537 119.800 -0.444 0.000 2.345 51 Q HA 0.687 5.027 4.340 0.000 0.000 0.268 51 Q C -1.523 174.077 176.000 -0.667 0.000 1.054 51 Q CA -0.253 55.301 55.803 -0.415 0.000 0.835 51 Q CB 2.560 31.231 28.738 -0.112 0.000 1.339 51 Q HN 0.824 nan 8.270 nan 0.000 0.447 52 T N 1.677 115.990 114.554 -0.402 0.000 2.840 52 T HA 0.355 4.705 4.350 0.000 0.000 0.317 52 T C -0.435 174.278 174.700 0.022 0.000 1.401 52 T CA -0.433 61.534 62.100 -0.222 0.000 1.028 52 T CB 0.988 69.716 68.868 -0.233 0.000 1.317 52 T HN 0.605 nan 8.240 nan 0.000 0.495 53 N N 0.772 119.595 118.700 0.206 0.000 2.325 53 N HA 0.241 4.981 4.740 0.000 0.000 0.182 53 N C -0.671 175.176 175.510 0.562 0.000 1.088 53 N CA 0.257 53.493 53.050 0.310 0.000 0.879 53 N CB 0.112 38.803 38.487 0.340 0.000 0.983 53 N HN 0.409 nan 8.380 nan 0.000 0.471 54 F N 1.328 121.405 119.950 0.212 0.000 2.385 54 F HA 0.235 4.762 4.527 0.000 0.000 0.360 54 F C 1.741 177.693 175.800 0.253 0.000 1.122 54 F CA -1.504 56.629 58.000 0.223 0.000 1.090 54 F CB 1.115 40.189 39.000 0.124 0.000 1.150 54 F HN -0.005 nan 8.300 nan 0.000 0.472 55 E N 2.681 123.004 120.200 0.206 0.000 2.118 55 E HA -0.179 4.171 4.350 0.000 0.000 0.195 55 E C 2.104 178.741 176.600 0.061 0.000 0.992 55 E CA 1.540 57.891 56.400 -0.082 0.000 0.804 55 E CB -0.028 29.237 29.700 -0.726 0.000 0.741 55 E HN 0.910 nan 8.360 nan 0.000 0.458 56 G N 0.699 109.557 108.800 0.097 0.000 2.421 56 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 56 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 56 G C 1.391 176.394 174.900 0.171 0.000 1.171 56 G CA 0.805 45.971 45.100 0.111 0.000 0.775 56 G HN 0.321 nan 8.290 nan 0.000 0.543 57 E N -0.089 120.271 120.200 0.267 0.000 2.110 57 E HA -0.078 4.272 4.350 0.000 0.000 0.193 57 E C 2.516 179.324 176.600 0.346 0.000 0.988 57 E CA 0.620 57.196 56.400 0.293 0.000 0.804 57 E CB -0.147 29.733 29.700 0.299 0.000 0.745 57 E HN 0.512 nan 8.360 nan 0.000 0.458 58 I N 0.671 121.443 120.570 0.336 0.000 2.226 58 I HA -0.284 3.886 4.170 0.000 0.000 0.245 58 I C 2.222 178.449 176.117 0.184 0.000 1.100 58 I CA 1.027 62.512 61.300 0.309 0.000 1.374 58 I CB -0.273 37.904 38.000 0.295 0.000 1.057 58 I HN 0.132 nan 8.210 nan 0.000 0.413 59 I N 0.603 121.250 120.570 0.130 0.000 2.226 59 I HA -0.283 3.887 4.170 0.000 0.000 0.245 59 I C 2.106 178.255 176.117 0.053 0.000 1.100 59 I CA 1.317 62.660 61.300 0.072 0.000 1.374 59 I CB -0.531 37.492 38.000 0.039 0.000 1.057 59 I HN 0.181 nan 8.210 nan 0.000 0.413 60 D N 1.047 121.484 120.400 0.061 0.000 2.126 60 D HA -0.252 4.388 4.640 0.000 0.000 0.190 60 D C 2.090 178.379 176.300 -0.018 0.000 1.001 60 D CA 1.474 55.490 54.000 0.027 0.000 0.841 60 D CB -0.238 40.587 40.800 0.042 0.000 0.949 60 D HN 0.104 nan 8.370 nan 0.000 0.446 61 K N 0.341 120.718 120.400 -0.039 0.000 2.057 61 K HA -0.047 4.273 4.320 0.000 0.000 0.207 61 K C 2.094 178.635 176.600 -0.100 0.000 1.049 61 K CA 0.770 56.950 56.287 -0.179 0.000 0.931 61 K CB -0.388 31.892 32.500 -0.367 0.000 0.714 61 K HN 0.150 nan 8.250 nan 0.000 0.440 62 I N 0.510 121.066 120.570 -0.024 0.000 2.226 62 I HA -0.317 3.853 4.170 0.000 0.000 0.245 62 I C 2.454 178.568 176.117 -0.006 0.000 1.100 62 I CA 1.357 62.652 61.300 -0.009 0.000 1.374 62 I CB -0.251 37.763 38.000 0.022 0.000 1.057 62 I HN 0.300 nan 8.210 nan 0.000 0.413 63 Q N 0.474 120.272 119.800 -0.003 0.000 2.084 63 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 63 Q C 2.110 178.108 176.000 -0.003 0.000 0.978 63 Q CA 1.742 57.545 55.803 0.001 0.000 0.844 63 Q CB -0.090 28.649 28.738 0.002 0.000 0.898 63 Q HN 0.543 nan 8.270 nan 0.000 0.426 64 E N 0.410 120.598 120.200 -0.019 0.000 2.021 64 E HA -0.248 4.102 4.350 0.000 0.000 0.200 64 E C 2.064 178.678 176.600 0.024 0.000 1.015 64 E CA 1.593 57.985 56.400 -0.014 0.000 0.824 64 E CB -0.299 29.373 29.700 -0.046 0.000 0.762 64 E HN 0.353 nan 8.360 nan 0.000 0.454 65 S N 0.960 116.684 115.700 0.040 0.000 2.422 65 S HA -0.257 4.213 4.470 0.000 0.000 0.241 65 S C 2.107 176.764 174.600 0.096 0.000 1.076 65 S CA 1.752 60.026 58.200 0.124 0.000 1.066 65 S CB -1.032 62.207 63.200 0.065 0.000 0.890 65 S HN 0.130 nan 8.310 nan 0.000 0.465 66 V N 1.957 121.899 119.914 0.047 0.000 2.867 66 V HA 0.035 4.155 4.120 0.000 0.000 0.260 66 V C 1.852 177.956 176.094 0.016 0.000 1.099 66 V CA 1.019 63.336 62.300 0.029 0.000 1.122 66 V CB -1.748 30.085 31.823 0.017 0.000 0.708 66 V HN 0.708 nan 8.190 nan 0.000 0.490 67 G N 1.482 110.290 108.800 0.014 0.000 2.588 67 G HA2 0.207 4.167 3.960 0.000 0.000 0.297 67 G HA3 0.207 4.167 3.960 0.000 0.000 0.297 67 G C 0.550 175.439 174.900 -0.018 0.000 0.874 67 G CA 0.303 45.399 45.100 -0.007 0.000 1.607 67 G HN 0.571 nan 8.290 nan 0.000 0.486 68 S N 1.908 117.595 115.700 -0.022 0.000 2.945 68 S HA -0.023 4.447 4.470 0.000 0.000 0.344 68 S C 0.332 174.880 174.600 -0.086 0.000 1.066 68 S CA -0.029 58.155 58.200 -0.026 0.000 1.721 68 S CB 0.728 63.914 63.200 -0.024 0.000 1.330 68 S HN 0.561 nan 8.310 nan 0.000 0.623 69 D N 1.362 121.687 120.400 -0.124 0.000 3.161 69 D HA 0.153 4.793 4.640 0.000 0.000 0.287 69 D C -0.109 175.952 176.300 -0.399 0.000 1.343 69 D CA 0.648 54.410 54.000 -0.397 0.000 1.070 69 D CB 0.145 40.471 40.800 -0.791 0.000 1.188 69 D HN 0.638 nan 8.370 nan 0.000 0.409 70 Y N 1.057 121.348 120.300 -0.014 0.000 2.403 70 Y HA 0.439 4.989 4.550 0.000 0.000 0.323 70 Y C 1.001 176.898 175.900 -0.005 0.000 1.226 70 Y CA -0.548 57.549 58.100 -0.005 0.000 1.235 70 Y CB 0.774 39.225 38.460 -0.014 0.000 1.248 70 Y HN -0.188 nan 8.280 nan 0.000 0.489 71 E N 0.350 120.655 120.200 0.174 0.000 2.562 71 E HA 0.359 4.709 4.350 0.000 0.000 0.214 71 E C 0.219 176.869 176.600 0.083 0.000 0.979 71 E CA -0.089 56.369 56.400 0.096 0.000 1.002 71 E CB 1.051 30.792 29.700 0.068 0.000 1.048 71 E HN 0.858 nan 8.360 nan 0.000 0.488 72 G N 0.367 109.223 108.800 0.093 0.000 2.623 72 G HA2 0.616 4.576 3.960 0.000 0.000 0.290 72 G HA3 0.616 4.576 3.960 0.000 0.000 0.290 72 G C -1.571 173.343 174.900 0.022 0.000 1.437 72 G CA -0.725 44.407 45.100 0.053 0.000 0.798 72 G HN 0.000 nan 8.290 nan 0.000 0.488 73 I N 0.191 120.768 120.570 0.011 0.000 2.582 73 I HA 0.471 4.641 4.170 0.000 0.000 0.292 73 I C -0.767 175.357 176.117 0.012 0.000 1.066 73 I CA -0.772 60.522 61.300 -0.009 0.000 1.053 73 I CB 2.569 40.564 38.000 -0.008 0.000 1.241 73 I HN 0.232 nan 8.210 nan 0.000 0.421 74 I N 6.472 127.055 120.570 0.021 0.000 2.362 74 I HA 0.493 4.663 4.170 0.000 0.000 0.289 74 I C -0.753 175.414 176.117 0.084 0.000 0.994 74 I CA -0.432 60.901 61.300 0.055 0.000 1.158 74 I CB 1.825 39.882 38.000 0.096 0.000 1.315 74 I HN 0.421 nan 8.210 nan 0.000 0.451 75 I N 6.647 127.249 120.570 0.053 0.000 2.619 75 I HA 0.392 4.562 4.170 0.000 0.000 0.292 75 I C -1.212 174.901 176.117 -0.007 0.000 1.100 75 I CA -0.491 60.847 61.300 0.065 0.000 1.043 75 I CB 1.801 39.836 38.000 0.058 0.000 1.239 75 I HN 0.480 nan 8.210 nan 0.000 0.420 76 N N 8.694 127.422 118.700 0.046 0.000 2.800 76 N HA 0.448 5.188 4.740 0.000 0.000 0.240 76 N C -2.334 173.187 175.510 0.020 0.000 1.096 76 N CA -2.465 50.559 53.050 -0.043 0.000 0.877 76 N CB 1.305 39.827 38.487 0.058 0.000 1.138 76 N HN 0.255 nan 8.380 nan 0.000 0.509 77 P HA 0.068 nan 4.420 nan 0.000 0.236 77 P C 0.831 178.146 177.300 0.025 0.000 1.172 77 P CA 0.561 63.712 63.100 0.086 0.000 0.759 77 P CB -0.273 31.506 31.700 0.130 0.000 0.843 78 G N 0.748 109.558 108.800 0.017 0.000 2.582 78 G HA2 -0.347 3.613 3.960 0.000 0.000 0.300 78 G HA3 -0.347 3.613 3.960 0.000 0.000 0.300 78 G C 1.307 176.189 174.900 -0.030 0.000 1.300 78 G CA 0.349 45.441 45.100 -0.013 0.000 0.959 78 G HN 0.327 nan 8.290 nan 0.000 0.548 79 A N -1.522 121.270 122.820 -0.047 0.000 2.032 79 A HA 0.136 4.456 4.320 0.000 0.000 0.221 79 A C 2.207 179.910 177.584 0.198 0.000 1.165 79 A CA 2.593 54.709 52.037 0.132 0.000 0.645 79 A CB -0.505 18.580 19.000 0.142 0.000 0.807 79 A HN 0.841 nan 8.150 nan 0.000 0.453 80 F N 0.949 120.942 119.950 0.072 0.000 2.202 80 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 80 F C 2.609 178.433 175.800 0.040 0.000 1.082 80 F CA 0.561 58.599 58.000 0.063 0.000 1.313 80 F CB -1.440 37.595 39.000 0.059 0.000 1.024 80 F HN 0.173 nan 8.300 nan 0.000 0.495 81 S N -0.351 115.418 115.700 0.116 0.000 2.406 81 S HA -0.291 4.179 4.470 0.000 0.000 0.242 81 S C 1.819 176.437 174.600 0.029 0.000 1.079 81 S CA 2.021 60.217 58.200 -0.006 0.000 1.133 81 S CB -0.707 62.352 63.200 -0.236 0.000 1.005 81 S HN 0.503 nan 8.310 nan 0.000 0.443 82 H N 0.184 119.403 119.070 0.249 0.000 2.428 82 H HA 0.025 4.581 4.556 0.000 0.000 0.296 82 H C 2.655 178.174 175.328 0.317 0.000 1.062 82 H CA 1.779 57.950 56.048 0.205 0.000 1.350 82 H CB -0.644 29.232 29.762 0.190 0.000 1.403 82 H HN 0.664 nan 8.280 nan 0.000 0.533 83 T N -2.238 112.574 114.554 0.430 0.000 3.056 83 T HA 0.033 4.383 4.350 0.000 0.000 0.241 83 T C 1.379 176.201 174.700 0.205 0.000 1.006 83 T CA 0.255 62.565 62.100 0.350 0.000 1.115 83 T CB -0.341 68.661 68.868 0.223 0.000 0.939 83 T HN 0.090 nan 8.240 nan 0.000 0.462 84 S N 1.076 116.865 115.700 0.148 0.000 3.072 84 S HA 0.321 4.791 4.470 0.000 0.000 0.306 84 S C 1.205 175.730 174.600 -0.124 0.000 1.207 84 S CA -0.581 57.596 58.200 -0.039 0.000 1.008 84 S CB -1.189 61.980 63.200 -0.052 0.000 1.390 84 S HN 0.452 nan 8.310 nan 0.000 0.523 85 I N 3.724 124.082 120.570 -0.353 0.000 2.248 85 I HA -0.256 3.914 4.170 0.000 0.000 0.248 85 I C 2.658 178.673 176.117 -0.170 0.000 1.107 85 I CA 1.586 62.654 61.300 -0.386 0.000 1.373 85 I CB -0.410 37.323 38.000 -0.446 0.000 1.055 85 I HN 0.721 nan 8.210 nan 0.000 0.418 86 A N 0.412 123.149 122.820 -0.138 0.000 1.972 86 A HA -0.153 4.167 4.320 0.000 0.000 0.219 86 A C 2.283 179.839 177.584 -0.048 0.000 1.169 86 A CA 1.595 53.578 52.037 -0.090 0.000 0.635 86 A CB -0.658 18.283 19.000 -0.098 0.000 0.810 86 A HN 0.453 nan 8.150 nan 0.000 0.446 87 I N -1.108 119.445 120.570 -0.029 0.000 2.494 87 I HA -0.072 4.098 4.170 0.000 0.000 0.250 87 I C 2.882 179.019 176.117 0.034 0.000 1.112 87 I CA 0.651 61.963 61.300 0.020 0.000 1.438 87 I CB -0.274 37.764 38.000 0.063 0.000 1.111 87 I HN 0.305 nan 8.210 nan 0.000 0.431 88 A N 0.983 123.823 122.820 0.034 0.000 1.915 88 A HA -0.323 3.997 4.320 0.000 0.000 0.220 88 A C 1.886 179.487 177.584 0.028 0.000 1.198 88 A CA 2.600 54.667 52.037 0.050 0.000 0.647 88 A CB -0.761 18.274 19.000 0.058 0.000 0.825 88 A HN 0.355 nan 8.150 nan 0.000 0.456 89 D N -0.433 119.967 120.400 -0.000 0.000 2.097 89 D HA 0.013 4.653 4.640 0.000 0.000 0.197 89 D C 2.339 178.644 176.300 0.009 0.000 0.984 89 D CA 1.585 55.584 54.000 -0.001 0.000 0.826 89 D CB -0.583 40.205 40.800 -0.020 0.000 0.973 89 D HN 0.421 nan 8.370 nan 0.000 0.460 90 A N 1.034 123.860 122.820 0.010 0.000 1.884 90 A HA -0.237 4.083 4.320 0.000 0.000 0.219 90 A C 2.379 179.978 177.584 0.026 0.000 1.197 90 A CA 1.557 53.605 52.037 0.018 0.000 0.637 90 A CB -0.990 18.025 19.000 0.025 0.000 0.827 90 A HN 0.260 nan 8.150 nan 0.000 0.450 91 I N -1.228 119.362 120.570 0.034 0.000 2.163 91 I HA -0.317 3.853 4.170 0.000 0.000 0.243 91 I C 2.643 178.780 176.117 0.033 0.000 1.085 91 I CA 1.919 63.241 61.300 0.037 0.000 1.347 91 I CB -0.453 37.575 38.000 0.047 0.000 1.044 91 I HN 0.343 nan 8.210 nan 0.000 0.408 92 M N 0.405 120.024 119.600 0.032 0.000 2.539 92 M HA -0.110 4.370 4.480 0.000 0.000 0.261 92 M C 0.418 176.733 176.300 0.024 0.000 1.069 92 M CA 1.308 56.625 55.300 0.030 0.000 1.081 92 M CB -0.050 32.567 32.600 0.029 0.000 1.412 92 M HN 0.261 nan 8.290 nan 0.000 0.482 93 L N -4.209 117.027 121.223 0.021 0.000 2.960 93 L HA 0.608 4.948 4.340 0.000 0.000 0.274 93 L C 0.743 177.624 176.870 0.019 0.000 1.327 93 L CA -0.331 54.520 54.840 0.018 0.000 0.860 93 L CB -0.497 41.569 42.059 0.013 0.000 1.239 93 L HN -0.121 nan 8.230 nan 0.000 0.551 94 A N 0.305 123.139 122.820 0.024 0.000 2.044 94 A HA 0.556 4.876 4.320 0.000 0.000 0.213 94 A C 2.063 179.663 177.584 0.027 0.000 1.169 94 A CA 0.897 52.950 52.037 0.026 0.000 0.724 94 A CB -0.313 18.704 19.000 0.029 0.000 0.840 94 A HN 1.070 nan 8.150 nan 0.000 0.463 95 G N -0.601 108.215 108.800 0.026 0.000 2.267 95 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 95 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 95 G C 0.302 175.222 174.900 0.032 0.000 0.998 95 G CA 0.969 46.084 45.100 0.026 0.000 0.620 95 G HN 1.101 nan 8.290 nan 0.000 0.529 96 K N -0.341 120.080 120.400 0.036 0.000 2.495 96 K HA 0.640 4.960 4.320 0.000 0.000 0.268 96 K C -3.300 173.323 176.600 0.039 0.000 1.008 96 K CA -1.999 54.312 56.287 0.041 0.000 0.882 96 K CB 0.875 33.404 32.500 0.048 0.000 1.443 96 K HN -0.058 nan 8.250 nan 0.000 0.447 97 P HA -0.026 nan 4.420 nan 0.000 0.257 97 P C -0.848 176.470 177.300 0.031 0.000 1.153 97 P CA 0.071 63.192 63.100 0.035 0.000 0.762 97 P CB 0.257 31.979 31.700 0.036 0.000 0.743 98 V N 5.486 125.417 119.914 0.028 0.000 2.604 98 V HA 0.479 4.599 4.120 0.000 0.000 0.305 98 V C 0.297 176.402 176.094 0.018 0.000 1.043 98 V CA -0.541 61.773 62.300 0.024 0.000 0.888 98 V CB 1.973 33.813 31.823 0.028 0.000 0.995 98 V HN 0.294 nan 8.190 nan 0.000 0.429 99 I N 2.861 123.437 120.570 0.010 0.000 2.436 99 I HA 0.450 4.620 4.170 0.000 0.000 0.289 99 I C -0.098 176.000 176.117 -0.031 0.000 1.010 99 I CA -0.340 60.957 61.300 -0.006 0.000 1.098 99 I CB 1.990 39.984 38.000 -0.010 0.000 1.266 99 I HN 0.679 nan 8.210 nan 0.000 0.434 100 E N 5.279 125.449 120.200 -0.050 0.000 2.249 100 E HA 0.572 4.922 4.350 0.000 0.000 0.280 100 E C -1.524 174.951 176.600 -0.208 0.000 1.016 100 E CA -0.524 55.798 56.400 -0.131 0.000 0.830 100 E CB 1.642 31.276 29.700 -0.111 0.000 1.081 100 E HN 0.364 nan 8.360 nan 0.000 0.395 101 V N 5.337 125.042 119.914 -0.348 0.000 2.604 101 V HA 0.342 4.462 4.120 0.000 0.000 0.305 101 V C -0.961 174.819 176.094 -0.523 0.000 1.043 101 V CA -0.650 61.406 62.300 -0.407 0.000 0.888 101 V CB 1.896 33.385 31.823 -0.555 0.000 0.995 101 V HN 0.725 nan 8.190 nan 0.000 0.429 102 H N 5.462 124.456 119.070 -0.127 0.000 2.667 102 H HA 0.410 4.966 4.556 0.000 0.000 0.353 102 H C 0.471 175.768 175.328 -0.052 0.000 1.072 102 H CA -0.514 55.496 56.048 -0.062 0.000 1.214 102 H CB 2.323 32.074 29.762 -0.017 0.000 1.600 102 H HN 0.457 nan 8.280 nan 0.000 0.527 103 L N 1.213 122.502 121.223 0.110 0.000 1.989 103 L HA -0.116 4.224 4.340 0.000 0.000 0.211 103 L C 1.360 178.267 176.870 0.060 0.000 1.071 103 L CA 1.434 56.328 54.840 0.091 0.000 0.749 103 L CB -0.384 41.744 42.059 0.115 0.000 0.890 103 L HN 0.565 nan 8.230 nan 0.000 0.431 104 T N -2.361 112.227 114.554 0.055 0.000 2.788 104 T HA 0.113 4.463 4.350 0.000 0.000 0.280 104 T C 0.183 174.858 174.700 -0.041 0.000 0.984 104 T CA -0.751 61.346 62.100 -0.006 0.000 0.972 104 T CB 0.959 69.820 68.868 -0.012 0.000 1.039 104 T HN -0.001 nan 8.240 nan 0.000 0.530 105 N N 0.830 119.477 118.700 -0.088 0.000 2.558 105 N HA 0.140 4.880 4.740 0.000 0.000 0.233 105 N C 1.067 176.509 175.510 -0.113 0.000 1.038 105 N CA -1.061 51.923 53.050 -0.111 0.000 0.934 105 N CB -0.159 38.245 38.487 -0.140 0.000 1.175 105 N HN 0.733 nan 8.380 nan 0.000 0.512 106 I N 0.247 120.738 120.570 -0.133 0.000 2.700 106 I HA -0.131 4.039 4.170 0.000 0.000 0.261 106 I C 1.716 177.752 176.117 -0.135 0.000 1.219 106 I CA 0.765 61.978 61.300 -0.145 0.000 1.463 106 I CB -0.012 37.884 38.000 -0.173 0.000 1.092 106 I HN 0.271 nan 8.210 nan 0.000 0.452 107 Q N 1.963 121.696 119.800 -0.112 0.000 2.135 107 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 107 Q C 2.175 178.109 176.000 -0.110 0.000 0.981 107 Q CA 2.004 57.748 55.803 -0.098 0.000 0.856 107 Q CB -0.297 28.394 28.738 -0.078 0.000 0.902 107 Q HN 0.738 nan 8.270 nan 0.000 0.425 108 A N 0.100 122.852 122.820 -0.114 0.000 2.370 108 A HA 0.146 4.466 4.320 0.000 0.000 0.238 108 A C 0.633 178.139 177.584 -0.130 0.000 1.289 108 A CA -0.088 51.882 52.037 -0.111 0.000 0.885 108 A CB 0.092 19.032 19.000 -0.100 0.000 0.961 108 A HN 0.085 nan 8.150 nan 0.000 0.499 109 R N -0.479 119.920 120.500 -0.170 0.000 3.173 109 R HA 0.457 4.797 4.340 0.000 0.000 0.225 109 R C -0.742 175.374 176.300 -0.307 0.000 1.587 109 R CA -1.040 54.928 56.100 -0.219 0.000 1.033 109 R CB 0.145 30.310 30.300 -0.225 0.000 1.804 109 R HN 0.223 nan 8.270 nan 0.000 0.526 110 E N 1.476 121.394 120.200 -0.470 0.000 2.467 110 E HA -0.131 4.219 4.350 0.000 0.000 0.264 110 E C 0.556 176.793 176.600 -0.605 0.000 1.020 110 E CA 0.201 56.215 56.400 -0.643 0.000 0.945 110 E CB 0.404 29.366 29.700 -1.228 0.000 0.942 110 E HN 0.423 nan 8.360 nan 0.000 0.449 111 E N 2.061 122.033 120.200 -0.380 0.000 2.108 111 E HA -0.274 4.076 4.350 0.000 0.000 0.203 111 E C 1.362 177.834 176.600 -0.213 0.000 1.022 111 E CA 2.048 58.314 56.400 -0.222 0.000 0.823 111 E CB -0.309 29.335 29.700 -0.092 0.000 0.744 111 E HN 0.683 nan 8.360 nan 0.000 0.456 112 F N -0.795 119.078 119.950 -0.127 0.000 2.449 112 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 112 F C 1.844 177.449 175.800 -0.323 0.000 1.092 112 F CA 0.855 58.758 58.000 -0.161 0.000 1.446 112 F CB -0.441 38.486 39.000 -0.122 0.000 1.084 112 F HN -0.105 nan 8.300 nan 0.000 0.567 113 R N 0.478 120.653 120.500 -0.541 0.000 2.280 113 R HA 0.096 4.436 4.340 0.000 0.000 0.195 113 R C 1.899 178.029 176.300 -0.282 0.000 0.935 113 R CA 0.107 55.728 56.100 -0.797 0.000 1.033 113 R CB -0.107 29.799 30.300 -0.657 0.000 0.964 113 R HN 0.309 nan 8.270 nan 0.000 0.489 114 K N 1.159 121.445 120.400 -0.190 0.000 2.063 114 K HA -0.163 4.157 4.320 0.000 0.000 0.208 114 K C 0.784 177.369 176.600 -0.024 0.000 1.048 114 K CA 1.332 57.562 56.287 -0.095 0.000 0.928 114 K CB -0.194 32.245 32.500 -0.101 0.000 0.713 114 K HN 0.160 nan 8.250 nan 0.000 0.442 115 N N 0.114 118.813 118.700 -0.001 0.000 2.479 115 N HA 0.039 4.779 4.740 0.000 0.000 0.285 115 N C -1.164 174.385 175.510 0.066 0.000 1.075 115 N CA -0.471 52.559 53.050 -0.034 0.000 0.967 115 N CB 1.511 39.899 38.487 -0.165 0.000 1.137 115 N HN -0.102 nan 8.380 nan 0.000 0.472 116 S N 2.984 118.688 115.700 0.008 0.000 2.552 116 S HA 0.293 4.763 4.470 0.000 0.000 0.314 116 S C -0.142 174.477 174.600 0.032 0.000 1.099 116 S CA -0.629 57.592 58.200 0.033 0.000 1.070 116 S CB 0.502 63.752 63.200 0.083 0.000 0.998 116 S HN 0.657 nan 8.310 nan 0.000 0.474 117 Y N 2.867 123.214 120.300 0.078 0.000 2.286 117 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 117 Y C 3.008 178.944 175.900 0.059 0.000 1.124 117 Y CA 1.587 59.725 58.100 0.064 0.000 1.178 117 Y CB -0.709 37.786 38.460 0.059 0.000 1.010 117 Y HN 0.862 nan 8.280 nan 0.000 0.536 118 T N -2.950 111.751 114.554 0.245 0.000 2.708 118 T HA -0.158 4.192 4.350 0.000 0.000 0.266 118 T C 2.295 177.067 174.700 0.119 0.000 1.037 118 T CA 1.340 63.534 62.100 0.156 0.000 1.146 118 T CB -1.154 67.796 68.868 0.137 0.000 0.865 118 T HN 0.366 nan 8.240 nan 0.000 0.435 119 G N 0.830 109.703 108.800 0.122 0.000 2.509 119 G HA2 0.214 4.174 3.960 0.000 0.000 0.218 119 G HA3 0.214 4.174 3.960 0.000 0.000 0.218 119 G C 1.720 176.668 174.900 0.081 0.000 1.124 119 G CA 0.527 45.686 45.100 0.099 0.000 0.776 119 G HN 0.762 nan 8.290 nan 0.000 0.547 120 A N 0.349 123.222 122.820 0.089 0.000 2.119 120 A HA 0.521 4.841 4.320 0.000 0.000 0.217 120 A C 2.448 180.077 177.584 0.075 0.000 1.153 120 A CA 1.739 53.821 52.037 0.075 0.000 0.692 120 A CB -0.159 18.889 19.000 0.079 0.000 0.799 120 A HN 0.564 nan 8.150 nan 0.000 0.458 121 A N -1.432 121.437 122.820 0.082 0.000 2.035 121 A HA 0.257 4.577 4.320 0.000 0.000 0.208 121 A C 1.041 178.658 177.584 0.054 0.000 1.206 121 A CA 0.331 52.408 52.037 0.068 0.000 0.773 121 A CB -0.604 18.439 19.000 0.073 0.000 0.878 121 A HN 0.433 nan 8.150 nan 0.000 0.469 122 C N 0.519 119.850 119.300 0.052 0.000 2.679 122 C HA 0.371 4.831 4.460 0.000 0.000 0.417 122 C C 2.277 177.289 174.990 0.037 0.000 1.302 122 C CA 0.150 59.192 59.018 0.039 0.000 1.973 122 C CB 0.101 27.860 27.740 0.031 0.000 2.715 122 C HN 0.623 nan 8.230 nan 0.000 0.628 123 G N 1.823 110.642 108.800 0.031 0.000 2.462 123 G HA2 0.321 4.281 3.960 0.000 0.000 0.220 123 G HA3 0.321 4.281 3.960 0.000 0.000 0.220 123 G C 0.636 175.551 174.900 0.026 0.000 1.121 123 G CA 1.015 46.132 45.100 0.028 0.000 0.758 123 G HN 1.090 nan 8.290 nan 0.000 0.559 124 G N -1.863 106.951 108.800 0.024 0.000 2.696 124 G HA2 0.534 4.494 3.960 0.000 0.000 0.295 124 G HA3 0.534 4.494 3.960 0.000 0.000 0.295 124 G C -1.982 172.930 174.900 0.021 0.000 1.398 124 G CA -0.390 44.722 45.100 0.021 0.000 0.920 124 G HN 0.405 nan 8.290 nan 0.000 0.492 125 V N 0.892 120.825 119.914 0.031 0.000 2.808 125 V HA 0.594 4.714 4.120 0.000 0.000 0.308 125 V C -0.738 175.392 176.094 0.061 0.000 1.099 125 V CA -0.603 61.724 62.300 0.044 0.000 0.920 125 V CB 1.866 33.739 31.823 0.084 0.000 1.014 125 V HN 0.707 nan 8.190 nan 0.000 0.425 126 I N 5.400 126.000 120.570 0.050 0.000 2.498 126 I HA 0.738 4.908 4.170 0.000 0.000 0.290 126 I C -0.343 175.865 176.117 0.151 0.000 1.032 126 I CA -0.373 60.991 61.300 0.106 0.000 1.073 126 I CB 1.842 39.853 38.000 0.018 0.000 1.251 126 I HN 0.777 nan 8.210 nan 0.000 0.426 127 M N 3.547 123.276 119.600 0.215 0.000 2.520 127 M HA 0.813 5.293 4.480 0.000 0.000 0.280 127 M C 0.078 176.365 176.300 -0.022 0.000 1.232 127 M CA -0.352 55.039 55.300 0.151 0.000 0.892 127 M CB 2.448 35.129 32.600 0.134 0.000 1.728 127 M HN 0.687 nan 8.290 nan 0.000 0.475 128 G N 1.050 109.791 108.800 -0.098 0.000 2.231 128 G HA2 -0.188 3.772 3.960 0.000 0.000 0.206 128 G HA3 -0.188 3.772 3.960 0.000 0.000 0.206 128 G C -0.122 174.547 174.900 -0.384 0.000 0.996 128 G CA 0.259 45.161 45.100 -0.329 0.000 0.645 128 G HN 0.719 nan 8.290 nan 0.000 0.498 129 F N 1.849 121.788 119.950 -0.017 0.000 2.695 129 F HA 0.465 4.992 4.527 0.000 0.000 0.303 129 F C 1.869 177.664 175.800 -0.008 0.000 1.091 129 F CA 1.007 58.995 58.000 -0.020 0.000 1.300 129 F CB 0.793 39.771 39.000 -0.037 0.000 1.071 129 F HN 0.739 nan 8.300 nan 0.000 0.578 130 G N 1.338 110.213 108.800 0.125 0.000 2.698 130 G HA2 -0.275 3.685 3.960 0.000 0.000 0.233 130 G HA3 -0.275 3.685 3.960 0.000 0.000 0.233 130 G C -1.873 173.117 174.900 0.150 0.000 1.352 130 G CA -0.492 44.673 45.100 0.109 0.000 0.879 130 G HN 0.103 nan 8.290 nan 0.000 0.567 131 P HA -0.079 nan 4.420 nan 0.000 0.216 131 P C 2.273 179.694 177.300 0.201 0.000 1.150 131 P CA 1.527 64.765 63.100 0.230 0.000 0.843 131 P CB -0.033 31.730 31.700 0.105 0.000 0.787 132 L N -0.003 121.283 121.223 0.105 0.000 2.103 132 L HA -0.173 4.167 4.340 0.000 0.000 0.215 132 L C 2.214 179.061 176.870 -0.038 0.000 1.080 132 L CA 2.541 57.397 54.840 0.027 0.000 0.764 132 L CB -1.708 40.372 42.059 0.035 0.000 0.890 132 L HN 0.002 nan 8.230 nan 0.000 0.435 133 G N -1.404 107.405 108.800 0.015 0.000 2.547 133 G HA2 -0.383 3.577 3.960 0.000 0.000 0.221 133 G HA3 -0.383 3.577 3.960 0.000 0.000 0.221 133 G C 1.402 176.190 174.900 -0.187 0.000 1.140 133 G CA 1.413 46.450 45.100 -0.104 0.000 0.760 133 G HN 0.573 nan 8.290 nan 0.000 0.583 134 Y N 0.823 121.093 120.300 -0.051 0.000 2.224 134 Y HA -0.075 4.475 4.550 -0.000 0.000 0.289 134 Y C 2.832 178.653 175.900 -0.130 0.000 1.146 134 Y CA 1.357 59.431 58.100 -0.043 0.000 1.182 134 Y CB -0.092 38.380 38.460 0.021 0.000 0.983 134 Y HN 0.133 nan 8.280 nan 0.000 0.524 135 N N -0.455 118.178 118.700 -0.111 0.000 2.331 135 N HA -0.104 4.636 4.740 0.000 0.000 0.180 135 N C 1.629 176.883 175.510 -0.426 0.000 1.019 135 N CA 1.136 53.905 53.050 -0.469 0.000 0.881 135 N CB -0.305 37.659 38.487 -0.872 0.000 0.972 135 N HN 0.378 nan 8.380 nan 0.000 0.435 136 M N 0.079 119.505 119.600 -0.291 0.000 2.117 136 M HA -0.058 4.422 4.480 0.000 0.000 0.262 136 M C 2.032 178.250 176.300 -0.136 0.000 1.065 136 M CA 1.455 56.615 55.300 -0.233 0.000 1.114 136 M CB -0.176 32.234 32.600 -0.317 0.000 1.361 136 M HN 0.115 nan 8.290 nan 0.000 0.408 137 A N -0.159 122.595 122.820 -0.111 0.000 2.066 137 A HA -0.050 4.270 4.320 0.000 0.000 0.218 137 A C 2.136 179.722 177.584 0.004 0.000 1.157 137 A CA 0.983 52.991 52.037 -0.048 0.000 0.670 137 A CB -0.636 18.337 19.000 -0.045 0.000 0.804 137 A HN 0.464 nan 8.150 nan 0.000 0.453 138 L N -0.962 120.266 121.223 0.009 0.000 2.049 138 L HA -0.109 4.231 4.340 0.000 0.000 0.203 138 L C 2.755 179.711 176.870 0.144 0.000 1.074 138 L CA 1.783 56.676 54.840 0.089 0.000 0.749 138 L CB -0.338 41.795 42.059 0.124 0.000 0.907 138 L HN 0.669 nan 8.230 nan 0.000 0.439 139 M N -0.466 119.231 119.600 0.161 0.000 2.149 139 M HA -0.216 4.264 4.480 0.000 0.000 0.261 139 M C 2.054 178.410 176.300 0.092 0.000 1.064 139 M CA 2.139 57.564 55.300 0.209 0.000 1.102 139 M CB -0.219 32.498 32.600 0.195 0.000 1.369 139 M HN 0.210 nan 8.290 nan 0.000 0.408 140 A N 0.586 123.431 122.820 0.041 0.000 1.854 140 A HA -0.137 4.183 4.320 0.000 0.000 0.214 140 A C 2.127 179.728 177.584 0.029 0.000 1.192 140 A CA 1.716 53.766 52.037 0.021 0.000 0.611 140 A CB -0.811 18.187 19.000 -0.003 0.000 0.832 140 A HN 0.628 nan 8.150 nan 0.000 0.442 141 M N 0.178 119.798 119.600 0.033 0.000 2.116 141 M HA -0.158 4.322 4.480 0.000 0.000 0.255 141 M C 1.959 178.280 176.300 0.036 0.000 1.075 141 M CA 1.856 57.177 55.300 0.035 0.000 1.087 141 M CB -1.022 31.602 32.600 0.039 0.000 1.340 141 M HN 0.139 nan 8.290 nan 0.000 0.402 142 V N 0.824 120.765 119.914 0.045 0.000 2.252 142 V HA -0.350 3.770 4.120 0.000 0.000 0.249 142 V C 2.175 178.283 176.094 0.024 0.000 1.056 142 V CA 2.365 64.685 62.300 0.034 0.000 1.022 142 V CB -0.837 31.012 31.823 0.043 0.000 0.641 142 V HN 0.576 nan 8.190 nan 0.000 0.445 143 N N -0.433 118.282 118.700 0.025 0.000 2.270 143 N HA -0.039 4.701 4.740 0.000 0.000 0.181 143 N C 1.808 177.326 175.510 0.013 0.000 1.016 143 N CA 1.357 54.416 53.050 0.016 0.000 0.870 143 N CB -0.011 38.484 38.487 0.013 0.000 0.979 143 N HN 0.441 nan 8.380 nan 0.000 0.431 144 I N 1.467 122.048 120.570 0.018 0.000 2.133 144 I HA -0.244 3.926 4.170 0.000 0.000 0.238 144 I C 2.342 178.477 176.117 0.030 0.000 1.074 144 I CA 1.065 62.377 61.300 0.020 0.000 1.342 144 I CB -0.488 37.526 38.000 0.023 0.000 1.053 144 I HN 0.073 nan 8.210 nan 0.000 0.404 145 L N 0.895 122.138 121.223 0.033 0.000 1.970 145 L HA -0.239 4.101 4.340 0.000 0.000 0.212 145 L C 2.980 179.874 176.870 0.040 0.000 1.071 145 L CA 1.573 56.437 54.840 0.039 0.000 0.751 145 L CB -0.848 41.231 42.059 0.034 0.000 0.889 145 L HN 0.268 nan 8.230 nan 0.000 0.432 146 A N -0.253 122.585 122.820 0.029 0.000 1.923 146 A HA -0.367 3.953 4.320 0.000 0.000 0.222 146 A C 2.219 179.826 177.584 0.038 0.000 1.258 146 A CA 2.617 54.670 52.037 0.027 0.000 0.670 146 A CB -0.820 18.190 19.000 0.016 0.000 0.834 146 A HN 0.534 nan 8.150 nan 0.000 0.470 147 E N -1.374 118.846 120.200 0.033 0.000 2.107 147 E HA -0.095 4.255 4.350 0.000 0.000 0.191 147 E C 2.160 178.810 176.600 0.083 0.000 0.982 147 E CA 0.887 57.305 56.400 0.029 0.000 0.809 147 E CB -0.154 29.541 29.700 -0.009 0.000 0.756 147 E HN 0.695 nan 8.360 nan 0.000 0.459 148 M N 0.586 120.246 119.600 0.100 0.000 2.082 148 M HA -0.237 4.243 4.480 0.000 0.000 0.258 148 M C 2.149 178.543 176.300 0.157 0.000 1.069 148 M CA 1.509 56.908 55.300 0.166 0.000 1.102 148 M CB -0.115 32.555 32.600 0.117 0.000 1.336 148 M HN -0.053 nan 8.290 nan 0.000 0.404 149 K N 0.210 120.667 120.400 0.095 0.000 2.009 149 K HA -0.120 4.200 4.320 0.000 0.000 0.210 149 K C 2.026 178.677 176.600 0.084 0.000 1.049 149 K CA 1.726 58.055 56.287 0.070 0.000 0.929 149 K CB -0.811 31.717 32.500 0.047 0.000 0.714 149 K HN 0.356 nan 8.250 nan 0.000 0.440 150 A N 0.666 123.541 122.820 0.093 0.000 2.093 150 A HA -0.181 4.139 4.320 0.000 0.000 0.222 150 A C 1.923 179.624 177.584 0.196 0.000 1.162 150 A CA 1.342 53.443 52.037 0.106 0.000 0.655 150 A CB -0.668 18.378 19.000 0.077 0.000 0.805 150 A HN 0.408 nan 8.150 nan 0.000 0.461 151 F N -0.905 119.048 119.950 0.004 0.000 2.437 151 F HA -0.001 4.526 4.527 -0.000 0.000 0.288 151 F C 2.435 178.238 175.800 0.003 0.000 1.085 151 F CA 0.641 58.643 58.000 0.004 0.000 1.430 151 F CB 0.174 39.177 39.000 0.005 0.000 1.120 151 F HN 0.219 nan 8.300 nan 0.000 0.556 152 Q N 0.001 119.789 119.800 -0.020 0.000 2.230 152 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 152 Q C 1.591 177.541 176.000 -0.084 0.000 0.963 152 Q CA 1.299 57.027 55.803 -0.125 0.000 0.866 152 Q CB -0.069 28.639 28.738 -0.051 0.000 0.931 152 Q HN 0.193 nan 8.270 nan 0.000 0.452 153 E N 0.585 120.775 120.200 -0.017 0.000 2.358 153 E HA -0.036 4.314 4.350 0.000 0.000 0.195 153 E C 1.363 177.964 176.600 0.001 0.000 1.010 153 E CA 0.838 57.236 56.400 -0.004 0.000 0.856 153 E CB -0.029 29.683 29.700 0.019 0.000 0.795 153 E HN 0.345 nan 8.360 nan 0.000 0.504 154 A N 0.339 123.167 122.820 0.014 0.000 1.826 154 A HA -0.162 4.158 4.320 0.000 0.000 0.214 154 A C 2.170 179.734 177.584 -0.034 0.000 1.212 154 A CA 1.527 53.595 52.037 0.051 0.000 0.605 154 A CB -0.680 18.483 19.000 0.272 0.000 0.861 154 A HN 0.288 nan 8.150 nan 0.000 0.447 155 Q N -0.177 119.521 119.800 -0.171 0.000 2.124 155 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 155 Q C 1.318 177.256 176.000 -0.103 0.000 0.977 155 Q CA 1.483 57.191 55.803 -0.157 0.000 0.850 155 Q CB -0.180 28.396 28.738 -0.269 0.000 0.901 155 Q HN 0.710 nan 8.270 nan 0.000 0.429 156 K N 0.335 120.672 120.400 -0.105 0.000 3.358 156 K HA -0.023 4.297 4.320 0.000 0.000 0.297 156 K C -0.435 176.141 176.600 -0.040 0.000 1.064 156 K CA 0.540 56.786 56.287 -0.068 0.000 1.144 156 K CB -0.008 32.451 32.500 -0.068 0.000 1.289 156 K HN 0.113 nan 8.250 nan 0.000 0.372 157 N N -0.589 118.092 118.700 -0.032 0.000 2.028 157 N HA 0.073 4.813 4.740 0.000 0.000 0.230 157 N C -0.954 174.548 175.510 -0.014 0.000 1.354 157 N CA -0.410 52.629 53.050 -0.018 0.000 0.855 157 N CB 0.635 39.117 38.487 -0.009 0.000 1.111 157 N HN 0.237 nan 8.380 nan 0.000 0.480 158 N N 0.000 118.690 118.700 -0.017 0.000 1.763 158 N HA 0.000 4.740 4.740 0.000 0.000 0.220 158 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 158 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667