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 3o2q_1_B DATA FIRST_RESID 6 DATA SEQUENCE LRVAVVSSSN QNRSMEAHNI LSKRGFSVRS FGTGTHVKLP GPAPDKPNVY DATA SEQUENCE DFKTTYDQMY NDLLRKDKEL YTQNGILHML DRNKRIKPRP ERFQNCKDLF DATA SEQUENCE DLILTCEERV YDQVVEDLNS REQETCQPVH VVNVDIQDNH EEATLGAFLI DATA SEQUENCE CELCQCIQHT EDMENEIDEL LQEFEEKSGR TFLHTVCFY 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.998 176.870 0.213 0.000 1.165 6 L CA 0.000 54.935 54.840 0.159 0.000 0.813 6 L CB 0.000 42.191 42.059 0.221 0.000 0.961 7 R N 4.414 125.031 120.500 0.194 0.000 2.229 7 R HA 0.780 5.124 4.340 0.007 0.000 0.332 7 R C -1.096 175.425 176.300 0.369 0.000 0.989 7 R CA -0.764 55.490 56.100 0.257 0.000 0.842 7 R CB 1.822 32.230 30.300 0.180 0.000 1.119 7 R HN 0.367 nan 8.270 nan 0.000 0.456 8 V N 1.734 121.840 119.914 0.319 0.000 2.715 8 V HA 0.709 4.833 4.120 0.007 0.000 0.310 8 V C -0.200 175.869 176.094 -0.042 0.000 1.054 8 V CA -0.927 61.454 62.300 0.135 0.000 0.928 8 V CB 1.918 33.726 31.823 -0.026 0.000 1.007 8 V HN 0.878 nan 8.190 nan 0.000 0.437 9 A N 3.364 125.966 122.820 -0.364 0.000 2.355 9 A HA 0.872 5.196 4.320 0.007 0.000 0.317 9 A C -1.074 176.382 177.584 -0.213 0.000 1.094 9 A CA -0.548 51.163 52.037 -0.545 0.000 0.764 9 A CB 1.711 20.038 19.000 -1.121 0.000 1.230 9 A HN 0.660 nan 8.150 nan 0.000 0.448 10 V N 2.684 122.517 119.914 -0.136 0.000 2.448 10 V HA 0.553 4.677 4.120 0.007 0.000 0.295 10 V C -0.565 175.545 176.094 0.028 0.000 1.025 10 V CA -0.463 61.798 62.300 -0.065 0.000 0.859 10 V CB 1.543 33.316 31.823 -0.084 0.000 0.988 10 V HN 0.669 nan 8.190 nan 0.000 0.431 11 V N 4.272 124.207 119.914 0.035 0.000 2.483 11 V HA 0.708 4.832 4.120 0.007 0.000 0.297 11 V C 0.129 176.249 176.094 0.043 0.000 1.027 11 V CA -0.214 62.134 62.300 0.079 0.000 0.855 11 V CB 1.731 33.535 31.823 -0.031 0.000 0.995 11 V HN 1.020 nan 8.190 nan 0.000 0.424 12 S N 2.748 118.500 115.700 0.087 0.000 2.855 12 S HA 0.526 5.000 4.470 0.007 0.000 0.308 12 S C 1.138 175.792 174.600 0.091 0.000 1.077 12 S CA 0.261 58.502 58.200 0.067 0.000 0.896 12 S CB 1.568 64.808 63.200 0.067 0.000 1.339 12 S HN 0.615 nan 8.310 nan 0.000 0.602 13 S N -0.107 115.642 115.700 0.082 0.000 2.371 13 S HA 0.112 4.586 4.470 0.007 0.000 0.219 13 S C 1.641 176.341 174.600 0.167 0.000 1.040 13 S CA 1.081 59.335 58.200 0.091 0.000 0.958 13 S CB -0.715 62.508 63.200 0.038 0.000 0.860 13 S HN 0.611 nan 8.310 nan 0.000 0.487 14 S N 1.388 117.158 115.700 0.117 0.000 2.535 14 S HA 0.251 4.725 4.470 0.007 0.000 0.214 14 S C 0.444 175.110 174.600 0.110 0.000 0.980 14 S CA 0.223 58.467 58.200 0.074 0.000 0.907 14 S CB -0.315 62.884 63.200 -0.002 0.000 0.790 14 S HN 0.711 nan 8.310 nan 0.000 0.510 15 N N 1.189 120.004 118.700 0.191 0.000 2.738 15 N HA -0.163 4.581 4.740 0.007 0.000 0.249 15 N C 0.506 176.129 175.510 0.189 0.000 1.047 15 N CA 0.590 53.768 53.050 0.213 0.000 0.707 15 N CB -0.785 37.900 38.487 0.331 0.000 0.937 15 N HN 0.310 nan 8.380 nan 0.000 0.545 16 Q N -1.028 118.847 119.800 0.124 0.000 2.527 16 Q HA 0.253 4.597 4.340 0.007 0.000 0.252 16 Q C 1.370 177.399 176.000 0.049 0.000 0.827 16 Q CA 0.456 56.318 55.803 0.098 0.000 0.979 16 Q CB -0.004 28.793 28.738 0.098 0.000 1.248 16 Q HN 0.669 nan 8.270 nan 0.000 0.578 17 N N 0.000 118.742 118.700 0.070 0.000 2.984 17 N HA 0.058 4.802 4.740 0.007 0.000 0.235 17 N C 1.571 177.117 175.510 0.060 0.000 1.025 17 N CA -0.120 52.981 53.050 0.085 0.000 1.173 17 N CB 0.667 39.228 38.487 0.125 0.000 1.615 17 N HN -0.098 nan 8.380 nan 0.000 0.560 18 R N 0.875 121.407 120.500 0.052 0.000 2.081 18 R HA -0.041 4.303 4.340 0.007 0.000 0.235 18 R C 2.468 178.780 176.300 0.020 0.000 1.131 18 R CA 2.098 58.217 56.100 0.031 0.000 0.960 18 R CB -0.222 30.092 30.300 0.023 0.000 0.856 18 R HN 0.358 nan 8.270 nan 0.000 0.436 19 S N 0.182 115.904 115.700 0.037 0.000 2.406 19 S HA -0.035 4.439 4.470 0.007 0.000 0.228 19 S C 1.965 176.597 174.600 0.054 0.000 1.020 19 S CA 0.818 59.042 58.200 0.041 0.000 0.965 19 S CB 0.011 63.252 63.200 0.068 0.000 0.798 19 S HN 0.101 nan 8.310 nan 0.000 0.488 20 M N 1.209 120.832 119.600 0.038 0.000 2.236 20 M HA 0.167 4.651 4.480 0.007 0.000 0.266 20 M C 2.300 178.590 176.300 -0.018 0.000 1.070 20 M CA 1.248 56.551 55.300 0.004 0.000 1.137 20 M CB -1.212 31.341 32.600 -0.079 0.000 1.378 20 M HN 0.338 nan 8.290 nan 0.000 0.426 21 E N 1.152 121.337 120.200 -0.024 0.000 2.058 21 E HA -0.123 4.231 4.350 0.007 0.000 0.194 21 E C 1.965 178.519 176.600 -0.076 0.000 0.997 21 E CA 2.147 58.515 56.400 -0.053 0.000 0.801 21 E CB -0.185 29.491 29.700 -0.040 0.000 0.746 21 E HN 0.384 nan 8.360 nan 0.000 0.450 22 A N -0.655 122.131 122.820 -0.056 0.000 1.930 22 A HA -0.192 4.132 4.320 0.007 0.000 0.217 22 A C 2.161 179.732 177.584 -0.023 0.000 1.175 22 A CA 1.826 53.815 52.037 -0.080 0.000 0.627 22 A CB -0.993 17.962 19.000 -0.074 0.000 0.815 22 A HN 0.586 nan 8.150 nan 0.000 0.443 23 H N -0.252 118.767 119.070 -0.085 0.000 2.319 23 H HA -0.175 4.385 4.556 0.007 0.000 0.297 23 H C 2.296 177.591 175.328 -0.054 0.000 1.097 23 H CA 1.750 57.758 56.048 -0.066 0.000 1.285 23 H CB -0.088 29.634 29.762 -0.067 0.000 1.368 23 H HN 0.624 nan 8.280 nan 0.000 0.495 24 N N -0.157 118.604 118.700 0.101 0.000 2.084 24 N HA -0.153 4.591 4.740 0.007 0.000 0.190 24 N C 1.759 177.279 175.510 0.017 0.000 1.030 24 N CA 1.313 54.376 53.050 0.021 0.000 0.849 24 N CB 0.161 38.619 38.487 -0.048 0.000 1.012 24 N HN 0.269 nan 8.380 nan 0.000 0.423 25 I N 1.845 122.384 120.570 -0.052 0.000 2.113 25 I HA -0.243 3.931 4.170 0.007 0.000 0.238 25 I C 2.477 178.614 176.117 0.034 0.000 1.070 25 I CA 0.967 62.219 61.300 -0.080 0.000 1.332 25 I CB -1.498 36.325 38.000 -0.296 0.000 1.044 25 I HN 0.219 nan 8.210 nan 0.000 0.402 26 L N 0.521 121.760 121.223 0.027 0.000 2.043 26 L HA -0.267 4.077 4.340 0.007 0.000 0.212 26 L C 2.850 179.868 176.870 0.246 0.000 1.075 26 L CA 1.896 56.817 54.840 0.135 0.000 0.752 26 L CB -0.662 41.375 42.059 -0.037 0.000 0.891 26 L HN 0.333 nan 8.230 nan 0.000 0.432 27 S N -0.070 115.732 115.700 0.170 0.000 2.355 27 S HA -0.205 4.269 4.470 0.007 0.000 0.222 27 S C 2.029 176.706 174.600 0.128 0.000 1.031 27 S CA 1.300 59.601 58.200 0.169 0.000 0.993 27 S CB -0.070 63.255 63.200 0.209 0.000 0.859 27 S HN 0.293 nan 8.310 nan 0.000 0.453 28 K N 0.240 120.703 120.400 0.106 0.000 2.209 28 K HA 0.067 4.391 4.320 0.007 0.000 0.204 28 K C 1.852 178.508 176.600 0.094 0.000 1.048 28 K CA 0.992 57.329 56.287 0.083 0.000 0.940 28 K CB -0.053 32.490 32.500 0.072 0.000 0.729 28 K HN 0.285 nan 8.250 nan 0.000 0.451 29 R N -0.667 119.919 120.500 0.144 0.000 2.449 29 R HA 0.076 4.420 4.340 0.007 0.000 0.262 29 R C 0.568 176.890 176.300 0.036 0.000 1.006 29 R CA 0.442 56.628 56.100 0.143 0.000 1.104 29 R CB 0.528 30.975 30.300 0.245 0.000 1.206 29 R HN 0.344 nan 8.270 nan 0.000 0.538 30 G N 0.028 108.838 108.800 0.018 0.000 2.179 30 G HA2 -0.309 3.655 3.960 0.007 0.000 0.260 30 G HA3 -0.309 3.655 3.960 0.007 0.000 0.260 30 G C 0.103 174.896 174.900 -0.177 0.000 0.977 30 G CA -0.274 44.772 45.100 -0.091 0.000 0.641 30 G HN 0.233 nan 8.290 nan 0.000 0.533 31 F N 1.232 121.193 119.950 0.019 0.000 2.444 31 F HA 0.536 5.067 4.527 0.007 0.000 0.331 31 F C 1.254 177.066 175.800 0.021 0.000 1.167 31 F CA 0.495 58.504 58.000 0.016 0.000 1.262 31 F CB 1.247 40.253 39.000 0.010 0.000 1.196 31 F HN 0.067 nan 8.300 nan 0.000 0.583 32 S N 2.332 118.171 115.700 0.233 0.000 2.420 32 S HA 0.579 5.053 4.470 0.007 0.000 0.313 32 S C -1.054 173.654 174.600 0.179 0.000 1.079 32 S CA -0.544 57.751 58.200 0.159 0.000 1.104 32 S CB 0.433 63.705 63.200 0.119 0.000 0.969 32 S HN 0.575 nan 8.310 nan 0.000 0.471 33 V N 6.249 126.220 119.914 0.095 0.000 2.841 33 V HA 0.770 4.894 4.120 0.007 0.000 0.310 33 V C -1.458 174.522 176.094 -0.191 0.000 1.090 33 V CA -0.730 61.549 62.300 -0.035 0.000 0.930 33 V CB 2.080 33.814 31.823 -0.147 0.000 1.014 33 V HN 0.921 nan 8.190 nan 0.000 0.425 34 R N 3.130 123.518 120.500 -0.185 0.000 2.837 34 R HA 0.770 5.114 4.340 0.007 0.000 0.271 34 R C -0.921 175.080 176.300 -0.499 0.000 0.993 34 R CA -0.436 55.494 56.100 -0.283 0.000 0.931 34 R CB 2.197 32.592 30.300 0.159 0.000 1.206 34 R HN 0.949 nan 8.270 nan 0.000 0.474 35 S N 0.447 115.789 115.700 -0.597 0.000 2.570 35 S HA 0.874 5.348 4.470 0.007 0.000 0.286 35 S C -0.852 173.251 174.600 -0.828 0.000 1.099 35 S CA -0.630 57.312 58.200 -0.431 0.000 0.913 35 S CB 1.614 64.827 63.200 0.022 0.000 1.085 35 S HN 0.389 nan 8.310 nan 0.000 0.480 36 F N -0.729 119.311 119.950 0.150 0.000 2.745 36 F HA 0.811 5.343 4.527 0.007 0.000 0.316 36 F C 0.469 176.384 175.800 0.192 0.000 1.155 36 F CA -0.592 57.525 58.000 0.195 0.000 0.937 36 F CB 1.761 40.912 39.000 0.252 0.000 1.361 36 F HN 1.021 nan 8.300 nan 0.000 0.472 37 G N -0.847 108.227 108.800 0.457 0.000 2.519 37 G HA2 0.520 4.484 3.960 0.007 0.000 0.307 37 G HA3 0.520 4.484 3.960 0.007 0.000 0.307 37 G C -0.206 174.826 174.900 0.220 0.000 1.266 37 G CA -0.375 44.939 45.100 0.356 0.000 0.970 37 G HN 0.782 nan 8.290 nan 0.000 0.481 38 T N -1.408 113.223 114.554 0.128 0.000 3.054 38 T HA 0.336 4.690 4.350 0.007 0.000 0.255 38 T C 1.207 175.933 174.700 0.042 0.000 1.035 38 T CA 0.458 62.578 62.100 0.032 0.000 0.941 38 T CB 0.411 69.251 68.868 -0.046 0.000 1.026 38 T HN 0.777 nan 8.240 nan 0.000 0.533 39 G N 0.710 109.593 108.800 0.138 0.000 2.569 39 G HA2 0.352 4.316 3.960 0.007 0.000 0.249 39 G HA3 0.352 4.316 3.960 0.007 0.000 0.249 39 G C 0.855 175.863 174.900 0.180 0.000 1.216 39 G CA -0.246 44.921 45.100 0.111 0.000 0.845 39 G HN 0.160 nan 8.290 nan 0.000 0.568 40 T N 0.358 114.971 114.554 0.100 0.000 2.803 40 T HA -0.028 4.326 4.350 0.007 0.000 0.269 40 T C 0.618 175.540 174.700 0.370 0.000 1.052 40 T CA 2.174 64.391 62.100 0.196 0.000 1.136 40 T CB -0.365 68.639 68.868 0.227 0.000 0.864 40 T HN 0.902 nan 8.240 nan 0.000 0.467 41 H N -3.251 116.013 119.070 0.323 0.000 2.981 41 H HA 0.624 5.184 4.556 0.007 0.000 0.327 41 H C -1.405 173.921 175.328 -0.003 0.000 1.342 41 H CA -1.211 54.963 56.048 0.210 0.000 1.123 41 H CB 0.620 30.443 29.762 0.102 0.000 1.851 41 H HN -0.192 nan 8.280 nan 0.000 0.531 42 V N 1.651 121.468 119.914 -0.162 0.000 2.530 42 V HA 0.186 4.310 4.120 0.007 0.000 0.282 42 V C 0.267 176.439 176.094 0.130 0.000 1.048 42 V CA -0.141 62.046 62.300 -0.190 0.000 0.997 42 V CB 0.772 32.419 31.823 -0.294 0.000 0.987 42 V HN 0.698 nan 8.190 nan 0.000 0.477 43 K N 4.492 124.941 120.400 0.082 0.000 2.259 43 K HA 0.696 5.020 4.320 0.007 0.000 0.252 43 K C -1.965 174.706 176.600 0.117 0.000 0.936 43 K CA -0.743 55.628 56.287 0.141 0.000 0.810 43 K CB 1.841 34.404 32.500 0.104 0.000 1.143 43 K HN 0.434 nan 8.250 nan 0.000 0.427 44 L N 4.510 125.814 121.223 0.135 0.000 2.445 44 L HA 0.498 4.842 4.340 0.007 0.000 0.262 44 L C -2.543 174.402 176.870 0.124 0.000 0.974 44 L CA -2.057 52.861 54.840 0.130 0.000 0.822 44 L CB 2.024 44.185 42.059 0.169 0.000 1.339 44 L HN 0.581 nan 8.230 nan 0.000 0.409 45 P HA 0.368 nan 4.420 nan 0.000 0.268 45 P C -0.483 176.946 177.300 0.217 0.000 1.208 45 P CA -0.041 63.133 63.100 0.124 0.000 0.777 45 P CB 0.713 32.467 31.700 0.090 0.000 0.875 46 G N 1.463 110.363 108.800 0.167 0.000 3.222 46 G HA2 0.451 4.415 3.960 0.007 0.000 0.263 46 G HA3 0.451 4.415 3.960 0.007 0.000 0.263 46 G C -2.208 172.735 174.900 0.073 0.000 1.312 46 G CA -0.905 44.321 45.100 0.210 0.000 0.934 46 G HN 0.251 nan 8.290 nan 0.000 0.577 47 P HA 0.315 nan 4.420 nan 0.000 0.247 47 P C -0.095 177.193 177.300 -0.021 0.000 1.225 47 P CA 0.890 63.967 63.100 -0.038 0.000 0.768 47 P CB 0.330 32.013 31.700 -0.029 0.000 1.020 48 A N -0.265 122.555 122.820 -0.001 0.000 2.590 48 A HA 0.481 4.805 4.320 0.007 0.000 0.294 48 A C -2.565 175.023 177.584 0.007 0.000 1.046 48 A CA -0.870 51.166 52.037 -0.003 0.000 0.684 48 A CB 0.378 19.376 19.000 -0.003 0.000 1.279 48 A HN -0.303 nan 8.150 nan 0.000 0.415 49 P HA -0.074 nan 4.420 nan 0.000 0.220 49 P C 0.354 177.661 177.300 0.012 0.000 1.148 49 P CA 1.765 64.869 63.100 0.006 0.000 0.803 49 P CB 0.072 31.772 31.700 0.000 0.000 0.782 50 D N -1.323 119.083 120.400 0.010 0.000 2.427 50 D HA 0.045 4.689 4.640 0.007 0.000 0.224 50 D C 0.299 176.606 176.300 0.012 0.000 1.157 50 D CA -0.040 53.967 54.000 0.011 0.000 0.828 50 D CB -0.270 40.533 40.800 0.006 0.000 0.974 50 D HN 0.110 nan 8.370 nan 0.000 0.498 51 K N 1.193 121.603 120.400 0.018 0.000 3.301 51 K HA 0.225 4.549 4.320 0.007 0.000 0.170 51 K C -2.736 173.885 176.600 0.035 0.000 1.061 51 K CA -1.196 55.102 56.287 0.019 0.000 0.807 51 K CB 1.858 34.369 32.500 0.017 0.000 0.889 51 K HN 0.114 nan 8.250 nan 0.000 0.564 52 P HA 0.067 nan 4.420 nan 0.000 0.274 52 P C -0.718 176.596 177.300 0.022 0.000 1.246 52 P CA -0.320 62.811 63.100 0.052 0.000 0.795 52 P CB 0.723 32.459 31.700 0.059 0.000 1.006 53 N N -0.157 118.561 118.700 0.030 0.000 2.509 53 N HA 0.346 5.090 4.740 0.007 0.000 0.287 53 N C -0.799 174.643 175.510 -0.113 0.000 1.121 53 N CA -0.345 52.660 53.050 -0.074 0.000 0.977 53 N CB 1.406 39.878 38.487 -0.025 0.000 1.167 53 N HN 0.147 nan 8.380 nan 0.000 0.476 54 V N 2.407 122.097 119.914 -0.374 0.000 2.709 54 V HA 0.504 4.628 4.120 0.007 0.000 0.308 54 V C -1.354 174.376 176.094 -0.606 0.000 1.062 54 V CA -0.504 61.627 62.300 -0.281 0.000 0.901 54 V CB 1.306 32.986 31.823 -0.239 0.000 1.003 54 V HN 0.569 nan 8.190 nan 0.000 0.425 55 Y N 0.954 121.254 120.300 -0.000 0.000 2.615 55 Y HA 0.456 5.010 4.550 0.006 0.000 0.341 55 Y C -0.032 175.862 175.900 -0.009 0.000 1.089 55 Y CA -1.068 57.015 58.100 -0.028 0.000 1.049 55 Y CB 1.253 39.675 38.460 -0.064 0.000 1.296 55 Y HN 0.533 nan 8.280 nan 0.000 0.470 56 D N 0.104 120.613 120.400 0.182 0.000 2.362 56 D HA 0.057 4.701 4.640 0.007 0.000 0.242 56 D C 0.490 176.847 176.300 0.094 0.000 1.132 56 D CA 0.320 54.416 54.000 0.159 0.000 0.907 56 D CB 0.706 41.587 40.800 0.135 0.000 1.195 56 D HN 0.472 nan 8.370 nan 0.000 0.429 57 F N 1.173 121.176 119.950 0.089 0.000 2.365 57 F HA -0.071 4.460 4.527 0.006 0.000 0.300 57 F C 2.134 177.933 175.800 -0.003 0.000 1.090 57 F CA 0.861 58.887 58.000 0.043 0.000 1.408 57 F CB 0.134 39.169 39.000 0.058 0.000 1.060 57 F HN 0.299 nan 8.300 nan 0.000 0.534 58 K N -0.680 119.816 120.400 0.160 0.000 2.366 58 K HA -0.004 4.320 4.320 0.007 0.000 0.198 58 K C 0.652 177.253 176.600 0.002 0.000 1.044 58 K CA 0.506 56.837 56.287 0.073 0.000 0.973 58 K CB -0.325 32.215 32.500 0.067 0.000 0.767 58 K HN -0.001 nan 8.250 nan 0.000 0.475 59 T N 1.411 115.953 114.554 -0.020 0.000 2.870 59 T HA 0.018 4.372 4.350 0.007 0.000 0.300 59 T C 0.330 174.909 174.700 -0.202 0.000 0.989 59 T CA -0.004 62.047 62.100 -0.081 0.000 1.139 59 T CB 1.220 70.057 68.868 -0.052 0.000 0.920 59 T HN 0.011 nan 8.240 nan 0.000 0.537 60 T N 1.932 116.376 114.554 -0.184 0.000 2.860 60 T HA 0.163 4.517 4.350 0.007 0.000 0.299 60 T C 0.888 175.433 174.700 -0.258 0.000 1.045 60 T CA -0.314 61.648 62.100 -0.230 0.000 1.071 60 T CB 0.170 68.970 68.868 -0.113 0.000 0.985 60 T HN 0.543 nan 8.240 nan 0.000 0.537 61 Y N 0.991 121.229 120.300 -0.103 0.000 2.181 61 Y HA -0.094 4.460 4.550 0.006 0.000 0.288 61 Y C 2.440 178.289 175.900 -0.084 0.000 1.146 61 Y CA 1.327 59.361 58.100 -0.109 0.000 1.164 61 Y CB -0.513 37.895 38.460 -0.087 0.000 0.982 61 Y HN 0.650 nan 8.280 nan 0.000 0.515 62 D N -0.331 120.107 120.400 0.063 0.000 2.117 62 D HA -0.161 4.483 4.640 0.007 0.000 0.197 62 D C 1.907 178.223 176.300 0.027 0.000 0.987 62 D CA 1.350 55.352 54.000 0.002 0.000 0.829 62 D CB -0.080 40.690 40.800 -0.051 0.000 0.961 62 D HN 0.394 nan 8.370 nan 0.000 0.460 63 Q N -0.800 118.987 119.800 -0.021 0.000 2.124 63 Q HA -0.105 4.239 4.340 0.007 0.000 0.202 63 Q C 2.343 178.308 176.000 -0.058 0.000 0.977 63 Q CA 1.064 56.851 55.803 -0.027 0.000 0.850 63 Q CB -0.057 28.652 28.738 -0.048 0.000 0.901 63 Q HN 0.391 nan 8.270 nan 0.000 0.429 64 M N -0.923 118.575 119.600 -0.169 0.000 2.086 64 M HA -0.202 4.282 4.480 0.007 0.000 0.261 64 M C 1.991 178.234 176.300 -0.094 0.000 1.067 64 M CA 1.546 56.648 55.300 -0.329 0.000 1.116 64 M CB -0.345 31.957 32.600 -0.495 0.000 1.348 64 M HN 0.256 nan 8.290 nan 0.000 0.407 65 Y N 1.123 121.352 120.300 -0.117 0.000 2.097 65 Y HA -0.316 4.238 4.550 0.006 0.000 0.282 65 Y C 2.018 177.890 175.900 -0.047 0.000 1.152 65 Y CA 2.143 60.203 58.100 -0.067 0.000 1.136 65 Y CB -0.275 38.161 38.460 -0.039 0.000 0.975 65 Y HN 0.225 nan 8.280 nan 0.000 0.498 66 N N 0.335 119.209 118.700 0.290 0.000 2.104 66 N HA -0.213 4.531 4.740 0.007 0.000 0.190 66 N C 1.484 177.035 175.510 0.068 0.000 1.024 66 N CA 1.705 54.867 53.050 0.187 0.000 0.853 66 N CB -0.462 38.106 38.487 0.135 0.000 1.008 66 N HN 0.487 nan 8.380 nan 0.000 0.424 67 D N -0.564 119.861 120.400 0.042 0.000 2.117 67 D HA -0.089 4.555 4.640 0.007 0.000 0.197 67 D C 1.576 177.866 176.300 -0.015 0.000 0.987 67 D CA 0.741 54.766 54.000 0.042 0.000 0.829 67 D CB -0.054 40.817 40.800 0.118 0.000 0.961 67 D HN 0.033 nan 8.370 nan 0.000 0.460 68 L N 0.333 121.491 121.223 -0.107 0.000 2.109 68 L HA 0.071 4.415 4.340 0.007 0.000 0.207 68 L C 2.335 179.135 176.870 -0.117 0.000 1.086 68 L CA 0.952 55.633 54.840 -0.266 0.000 0.760 68 L CB -1.114 40.640 42.059 -0.508 0.000 0.910 68 L HN 0.234 nan 8.230 nan 0.000 0.437 69 L N -0.754 120.392 121.223 -0.128 0.000 2.141 69 L HA -0.170 4.174 4.340 0.007 0.000 0.209 69 L C 2.687 179.563 176.870 0.011 0.000 1.094 69 L CA 1.163 55.959 54.840 -0.074 0.000 0.763 69 L CB -0.224 41.769 42.059 -0.110 0.000 0.908 69 L HN 0.196 nan 8.230 nan 0.000 0.437 70 R N -0.411 120.101 120.500 0.021 0.000 2.115 70 R HA -0.116 4.228 4.340 0.007 0.000 0.226 70 R C 2.183 178.514 176.300 0.052 0.000 1.100 70 R CA 1.159 57.281 56.100 0.037 0.000 0.980 70 R CB -0.210 30.112 30.300 0.036 0.000 0.875 70 R HN 0.366 nan 8.270 nan 0.000 0.445 71 K N -0.127 120.314 120.400 0.068 0.000 2.076 71 K HA -0.055 4.269 4.320 0.007 0.000 0.204 71 K C 0.325 177.012 176.600 0.146 0.000 1.051 71 K CA 0.942 57.293 56.287 0.108 0.000 0.949 71 K CB 0.314 32.890 32.500 0.127 0.000 0.726 71 K HN -0.059 nan 8.250 nan 0.000 0.443 72 D N -0.602 119.923 120.400 0.209 0.000 2.881 72 D HA -0.011 4.633 4.640 0.007 0.000 0.238 72 D C -0.046 176.346 176.300 0.153 0.000 1.368 72 D CA 0.001 54.086 54.000 0.141 0.000 0.871 72 D CB 0.399 41.234 40.800 0.058 0.000 1.516 72 D HN -0.046 nan 8.370 nan 0.000 0.544 73 K N 1.440 121.892 120.400 0.087 0.000 2.113 73 K HA -0.226 4.098 4.320 0.007 0.000 0.208 73 K C 1.432 178.048 176.600 0.026 0.000 1.047 73 K CA 1.671 57.990 56.287 0.053 0.000 0.928 73 K CB 0.274 32.791 32.500 0.027 0.000 0.716 73 K HN 0.363 nan 8.250 nan 0.000 0.446 74 E N 0.413 120.610 120.200 -0.004 0.000 2.028 74 E HA -0.199 4.155 4.350 0.007 0.000 0.191 74 E C 2.146 178.700 176.600 -0.076 0.000 0.988 74 E CA 1.067 57.449 56.400 -0.031 0.000 0.799 74 E CB -0.175 29.504 29.700 -0.035 0.000 0.755 74 E HN 0.310 nan 8.360 nan 0.000 0.447 75 L N 0.024 121.148 121.223 -0.165 0.000 2.046 75 L HA -0.138 4.206 4.340 0.007 0.000 0.208 75 L C 1.755 178.422 176.870 -0.338 0.000 1.077 75 L CA 1.734 56.382 54.840 -0.320 0.000 0.747 75 L CB -0.568 41.169 42.059 -0.536 0.000 0.896 75 L HN 0.239 nan 8.230 nan 0.000 0.432 76 Y N -0.567 119.721 120.300 -0.019 0.000 2.544 76 Y HA -0.003 4.551 4.550 0.006 0.000 0.286 76 Y C 2.389 178.272 175.900 -0.028 0.000 1.141 76 Y CA 1.045 59.131 58.100 -0.024 0.000 1.299 76 Y CB -1.091 37.339 38.460 -0.050 0.000 1.030 76 Y HN 0.207 nan 8.280 nan 0.000 0.543 77 T N -1.129 113.462 114.554 0.062 0.000 2.770 77 T HA -0.178 4.176 4.350 0.007 0.000 0.263 77 T C 1.787 176.504 174.700 0.029 0.000 1.039 77 T CA 1.233 63.358 62.100 0.042 0.000 1.142 77 T CB -0.238 68.645 68.868 0.026 0.000 0.868 77 T HN 0.121 nan 8.240 nan 0.000 0.435 78 Q N 2.192 121.989 119.800 -0.005 0.000 2.045 78 Q HA -0.140 4.204 4.340 0.007 0.000 0.206 78 Q C 1.852 177.859 176.000 0.013 0.000 0.991 78 Q CA 1.759 57.555 55.803 -0.012 0.000 0.851 78 Q CB -0.374 28.337 28.738 -0.044 0.000 0.911 78 Q HN 0.680 nan 8.270 nan 0.000 0.418 79 N N -1.127 117.587 118.700 0.022 0.000 2.434 79 N HA 0.076 4.820 4.740 0.007 0.000 0.196 79 N C 0.610 176.238 175.510 0.198 0.000 1.183 79 N CA 0.878 53.974 53.050 0.077 0.000 0.849 79 N CB 0.091 38.603 38.487 0.043 0.000 0.992 79 N HN 0.333 nan 8.380 nan 0.000 0.460 80 G N 0.281 109.169 108.800 0.147 0.000 2.168 80 G HA2 -0.312 3.652 3.960 0.007 0.000 0.263 80 G HA3 -0.312 3.652 3.960 0.007 0.000 0.263 80 G C 0.738 175.731 174.900 0.155 0.000 0.977 80 G CA 0.556 45.724 45.100 0.114 0.000 0.659 80 G HN 0.447 nan 8.290 nan 0.000 0.533 81 I N 0.015 120.717 120.570 0.221 0.000 2.333 81 I HA -0.012 4.162 4.170 0.007 0.000 0.246 81 I C 2.824 179.007 176.117 0.111 0.000 1.106 81 I CA 0.998 62.419 61.300 0.202 0.000 1.411 81 I CB -0.259 37.891 38.000 0.250 0.000 1.082 81 I HN 0.252 nan 8.210 nan 0.000 0.420 82 L N 0.072 121.335 121.223 0.065 0.000 2.042 82 L HA -0.299 4.045 4.340 0.007 0.000 0.210 82 L C 2.767 179.742 176.870 0.174 0.000 1.076 82 L CA 1.433 56.258 54.840 -0.026 0.000 0.749 82 L CB -0.989 40.933 42.059 -0.227 0.000 0.893 82 L HN 0.423 nan 8.230 nan 0.000 0.432 83 H N 0.168 119.268 119.070 0.049 0.000 2.357 83 H HA -0.206 4.354 4.556 0.007 0.000 0.301 83 H C 2.251 177.561 175.328 -0.030 0.000 1.082 83 H CA 1.980 58.041 56.048 0.023 0.000 1.342 83 H CB -0.002 29.746 29.762 -0.024 0.000 1.389 83 H HN 0.289 nan 8.280 nan 0.000 0.511 84 M N 0.228 119.897 119.600 0.115 0.000 2.108 84 M HA -0.165 4.319 4.480 0.007 0.000 0.261 84 M C 2.229 178.480 176.300 -0.081 0.000 1.066 84 M CA 1.405 56.703 55.300 -0.003 0.000 1.107 84 M CB -0.051 32.544 32.600 -0.009 0.000 1.356 84 M HN 0.250 nan 8.290 nan 0.000 0.406 85 L N -0.163 121.057 121.223 -0.004 0.000 2.056 85 L HA -0.232 4.112 4.340 0.007 0.000 0.207 85 L C 2.057 178.875 176.870 -0.087 0.000 1.078 85 L CA 1.604 56.431 54.840 -0.022 0.000 0.749 85 L CB -0.799 41.358 42.059 0.164 0.000 0.901 85 L HN 0.367 nan 8.230 nan 0.000 0.433 86 D N -0.133 120.252 120.400 -0.025 0.000 2.097 86 D HA -0.235 4.409 4.640 0.007 0.000 0.195 86 D C 2.398 178.563 176.300 -0.225 0.000 0.989 86 D CA 0.994 54.903 54.000 -0.151 0.000 0.827 86 D CB 0.033 40.751 40.800 -0.138 0.000 0.966 86 D HN -0.053 nan 8.370 nan 0.000 0.456 87 R N 0.565 120.910 120.500 -0.259 0.000 2.083 87 R HA -0.140 4.204 4.340 0.007 0.000 0.237 87 R C 1.667 177.795 176.300 -0.287 0.000 1.137 87 R CA 1.417 57.365 56.100 -0.253 0.000 0.951 87 R CB -0.947 29.227 30.300 -0.210 0.000 0.851 87 R HN 0.269 nan 8.270 nan 0.000 0.434 88 N N 1.169 119.627 118.700 -0.404 0.000 2.104 88 N HA -0.173 4.571 4.740 0.007 0.000 0.190 88 N C 1.670 176.863 175.510 -0.529 0.000 1.024 88 N CA 1.137 53.777 53.050 -0.683 0.000 0.853 88 N CB -0.349 37.324 38.487 -1.357 0.000 1.008 88 N HN 0.282 nan 8.380 nan 0.000 0.424 89 K N 1.097 121.295 120.400 -0.336 0.000 2.152 89 K HA -0.040 4.284 4.320 0.007 0.000 0.206 89 K C 1.681 178.225 176.600 -0.093 0.000 1.048 89 K CA 0.979 57.218 56.287 -0.080 0.000 0.933 89 K CB 0.067 32.519 32.500 -0.079 0.000 0.721 89 K HN 0.160 nan 8.250 nan 0.000 0.447 90 R N -0.106 120.306 120.500 -0.147 0.000 2.235 90 R HA 0.029 4.373 4.340 0.007 0.000 0.213 90 R C 2.133 178.362 176.300 -0.118 0.000 1.059 90 R CA 0.644 56.672 56.100 -0.120 0.000 0.997 90 R CB -0.004 30.220 30.300 -0.128 0.000 0.884 90 R HN 0.222 nan 8.270 nan 0.000 0.462 91 I N 0.596 121.067 120.570 -0.165 0.000 2.339 91 I HA -0.106 4.068 4.170 0.007 0.000 0.245 91 I C 0.724 176.768 176.117 -0.122 0.000 1.096 91 I CA 0.922 62.100 61.300 -0.203 0.000 1.408 91 I CB 0.212 37.980 38.000 -0.388 0.000 1.092 91 I HN 0.049 nan 8.210 nan 0.000 0.423 92 K N -0.331 120.046 120.400 -0.039 0.000 2.642 92 K HA 0.269 4.593 4.320 0.007 0.000 0.290 92 K C -2.717 173.977 176.600 0.157 0.000 1.006 92 K CA -1.083 55.233 56.287 0.049 0.000 0.869 92 K CB 1.833 34.364 32.500 0.051 0.000 1.499 92 K HN -0.371 nan 8.250 nan 0.000 0.403 93 P HA -0.074 nan 4.420 nan 0.000 0.227 93 P C -0.585 176.664 177.300 -0.084 0.000 1.161 93 P CA 0.883 64.019 63.100 0.061 0.000 0.788 93 P CB 0.173 31.875 31.700 0.003 0.000 0.822 94 R N -1.893 118.486 120.500 -0.201 0.000 2.734 94 R HA 0.591 4.935 4.340 0.007 0.000 0.271 94 R C -3.245 172.805 176.300 -0.417 0.000 1.021 94 R CA -2.299 53.423 56.100 -0.630 0.000 0.893 94 R CB -0.028 30.070 30.300 -0.337 0.000 1.244 94 R HN -0.303 nan 8.270 nan 0.000 0.464 95 P HA 0.048 nan 4.420 nan 0.000 0.268 95 P C -1.084 176.394 177.300 0.296 0.000 1.205 95 P CA 0.082 63.207 63.100 0.041 0.000 0.771 95 P CB 0.584 32.255 31.700 -0.048 0.000 0.858 96 E N 1.952 122.371 120.200 0.364 0.000 2.199 96 E HA 0.349 4.703 4.350 0.007 0.000 0.269 96 E C -0.218 176.580 176.600 0.330 0.000 0.899 96 E CA -0.869 55.732 56.400 0.336 0.000 0.772 96 E CB 1.911 31.775 29.700 0.273 0.000 1.155 96 E HN 0.274 nan 8.360 nan 0.000 0.408 97 R N 1.906 122.391 120.500 -0.026 0.000 2.298 97 R HA 0.096 4.440 4.340 0.007 0.000 0.310 97 R C 0.679 176.992 176.300 0.021 0.000 1.068 97 R CA -0.140 55.796 56.100 -0.273 0.000 0.957 97 R CB 0.427 30.419 30.300 -0.514 0.000 1.003 97 R HN 0.619 nan 8.270 nan 0.000 0.454 98 F N 2.829 122.707 119.950 -0.120 0.000 2.202 98 F HA -0.231 4.301 4.527 0.008 0.000 0.301 98 F C 1.631 177.238 175.800 -0.322 0.000 1.082 98 F CA 1.711 59.478 58.000 -0.388 0.000 1.313 98 F CB 0.322 39.167 39.000 -0.258 0.000 1.024 98 F HN 0.534 nan 8.300 nan 0.000 0.495 99 Q N 0.056 119.819 119.800 -0.062 0.000 2.437 99 Q HA -0.088 4.256 4.340 0.007 0.000 0.210 99 Q C 1.000 176.901 176.000 -0.166 0.000 0.972 99 Q CA 1.069 56.815 55.803 -0.094 0.000 0.903 99 Q CB -0.272 28.449 28.738 -0.028 0.000 0.967 99 Q HN 0.384 nan 8.270 nan 0.000 0.486 100 N N -1.313 117.279 118.700 -0.181 0.000 2.203 100 N HA 0.062 4.806 4.740 0.007 0.000 0.207 100 N C -0.579 174.841 175.510 -0.150 0.000 1.130 100 N CA -0.038 52.936 53.050 -0.127 0.000 0.861 100 N CB 0.411 38.857 38.487 -0.067 0.000 1.005 100 N HN 0.135 nan 8.380 nan 0.000 0.507 101 C N 0.938 120.056 119.300 -0.304 0.000 2.459 101 C HA 0.310 4.774 4.460 0.007 0.000 0.374 101 C C 1.562 176.398 174.990 -0.256 0.000 1.241 101 C CA -0.366 58.481 59.018 -0.284 0.000 2.352 101 C CB 0.826 28.205 27.740 -0.602 0.000 2.490 101 C HN 0.254 nan 8.230 nan 0.000 0.583 102 K N 1.672 121.982 120.400 -0.151 0.000 2.374 102 K HA 0.160 4.484 4.320 0.007 0.000 0.202 102 K C -0.040 176.449 176.600 -0.185 0.000 1.040 102 K CA 0.030 56.231 56.287 -0.143 0.000 1.085 102 K CB 0.075 32.519 32.500 -0.094 0.000 0.873 102 K HN 0.750 nan 8.250 nan 0.000 0.539 103 D N 0.575 120.866 120.400 -0.181 0.000 2.294 103 D HA 0.284 4.928 4.640 0.007 0.000 0.250 103 D C -0.463 175.527 176.300 -0.517 0.000 1.058 103 D CA -0.332 53.482 54.000 -0.310 0.000 0.950 103 D CB 1.161 41.812 40.800 -0.248 0.000 1.158 103 D HN 0.007 nan 8.370 nan 0.000 0.453 104 L N 2.195 122.992 121.223 -0.710 0.000 2.309 104 L HA 0.454 4.798 4.340 0.007 0.000 0.282 104 L C -0.525 175.906 176.870 -0.733 0.000 1.036 104 L CA -0.695 53.719 54.840 -0.709 0.000 0.806 104 L CB 0.736 42.429 42.059 -0.610 0.000 1.220 104 L HN 0.231 nan 8.230 nan 0.000 0.429 105 F N 0.064 120.118 119.950 0.173 0.000 2.593 105 F HA 0.343 4.874 4.527 0.007 0.000 0.320 105 F C 1.079 177.001 175.800 0.204 0.000 1.060 105 F CA -0.746 57.363 58.000 0.182 0.000 0.940 105 F CB 1.352 40.468 39.000 0.193 0.000 1.268 105 F HN 0.420 nan 8.300 nan 0.000 0.475 106 D N 0.532 121.134 120.400 0.336 0.000 2.162 106 D HA 0.045 4.689 4.640 0.007 0.000 0.203 106 D C -0.092 176.351 176.300 0.238 0.000 0.967 106 D CA 1.378 55.523 54.000 0.242 0.000 0.840 106 D CB 0.498 41.397 40.800 0.164 0.000 0.972 106 D HN 0.142 nan 8.370 nan 0.000 0.482 107 L N 0.433 121.801 121.223 0.240 0.000 2.505 107 L HA 0.404 4.748 4.340 0.007 0.000 0.266 107 L C -1.810 175.117 176.870 0.094 0.000 0.954 107 L CA -0.447 54.483 54.840 0.149 0.000 0.852 107 L CB 2.193 44.292 42.059 0.067 0.000 1.282 107 L HN -0.222 nan 8.230 nan 0.000 0.403 108 I N 6.008 126.619 120.570 0.067 0.000 2.410 108 I HA 0.432 4.606 4.170 0.007 0.000 0.286 108 I C -1.005 175.113 176.117 0.002 0.000 1.009 108 I CA -0.495 60.802 61.300 -0.006 0.000 1.111 108 I CB 1.688 39.694 38.000 0.010 0.000 1.262 108 I HN 0.450 nan 8.210 nan 0.000 0.443 109 L N 6.236 127.441 121.223 -0.030 0.000 2.296 109 L HA 0.561 4.905 4.340 0.007 0.000 0.286 109 L C 0.311 177.171 176.870 -0.017 0.000 1.023 109 L CA -0.464 54.370 54.840 -0.009 0.000 0.812 109 L CB 1.808 43.846 42.059 -0.036 0.000 1.223 109 L HN 0.583 nan 8.230 nan 0.000 0.421 110 T N -2.120 112.443 114.554 0.016 0.000 2.918 110 T HA 0.327 4.681 4.350 0.007 0.000 0.286 110 T C 0.409 175.103 174.700 -0.009 0.000 1.026 110 T CA -0.732 61.369 62.100 0.003 0.000 1.031 110 T CB 1.642 70.536 68.868 0.044 0.000 1.046 110 T HN 0.612 nan 8.240 nan 0.000 0.479 111 C N 1.443 120.733 119.300 -0.017 0.000 2.906 111 C HA 0.397 4.861 4.460 0.007 0.000 0.274 111 C C 0.694 175.660 174.990 -0.041 0.000 1.257 111 C CA -0.321 58.678 59.018 -0.031 0.000 1.695 111 C CB -1.853 25.879 27.740 -0.013 0.000 1.958 111 C HN 1.016 nan 8.230 nan 0.000 0.619 112 E N -0.478 119.704 120.200 -0.031 0.000 2.409 112 E HA 0.172 4.526 4.350 0.007 0.000 0.280 112 E C 0.006 176.595 176.600 -0.018 0.000 1.079 112 E CA -0.555 55.821 56.400 -0.041 0.000 0.840 112 E CB 0.487 30.170 29.700 -0.029 0.000 1.309 112 E HN 0.027 nan 8.360 nan 0.000 0.447 113 E N 0.960 121.136 120.200 -0.040 0.000 2.077 113 E HA -0.216 4.138 4.350 0.007 0.000 0.193 113 E C 1.959 178.597 176.600 0.063 0.000 0.989 113 E CA 1.229 57.621 56.400 -0.014 0.000 0.800 113 E CB 0.091 29.755 29.700 -0.060 0.000 0.746 113 E HN 0.528 nan 8.360 nan 0.000 0.452 114 R N 0.340 120.857 120.500 0.027 0.000 2.117 114 R HA -0.162 4.182 4.340 0.007 0.000 0.243 114 R C 2.154 178.467 176.300 0.022 0.000 1.143 114 R CA 1.616 57.732 56.100 0.025 0.000 0.968 114 R CB -0.207 30.099 30.300 0.010 0.000 0.863 114 R HN 0.167 nan 8.270 nan 0.000 0.444 115 V N 0.135 120.060 119.914 0.019 0.000 2.323 115 V HA -0.233 3.891 4.120 0.007 0.000 0.244 115 V C 1.981 178.051 176.094 -0.040 0.000 1.041 115 V CA 1.780 64.069 62.300 -0.019 0.000 1.025 115 V CB -0.770 31.043 31.823 -0.017 0.000 0.656 115 V HN 0.386 nan 8.190 nan 0.000 0.451 116 Y N 1.713 121.942 120.300 -0.119 0.000 2.102 116 Y HA -0.329 4.224 4.550 0.004 0.000 0.280 116 Y C 2.379 178.211 175.900 -0.113 0.000 1.178 116 Y CA 2.301 60.328 58.100 -0.121 0.000 1.146 116 Y CB -0.368 38.043 38.460 -0.082 0.000 0.968 116 Y HN 0.344 nan 8.280 nan 0.000 0.504 117 D N -0.152 120.276 120.400 0.047 0.000 2.149 117 D HA -0.204 4.440 4.640 0.007 0.000 0.198 117 D C 2.090 178.324 176.300 -0.110 0.000 0.990 117 D CA 1.741 55.717 54.000 -0.040 0.000 0.839 117 D CB -0.391 40.428 40.800 0.032 0.000 0.948 117 D HN 0.592 nan 8.370 nan 0.000 0.460 118 Q N 0.059 119.798 119.800 -0.103 0.000 2.123 118 Q HA -0.053 4.291 4.340 0.007 0.000 0.199 118 Q C 2.392 178.280 176.000 -0.188 0.000 0.966 118 Q CA 0.581 56.318 55.803 -0.110 0.000 0.845 118 Q CB 0.164 28.854 28.738 -0.080 0.000 0.907 118 Q HN 0.138 nan 8.270 nan 0.000 0.439 119 V N 0.111 119.822 119.914 -0.338 0.000 2.358 119 V HA -0.213 3.911 4.120 0.007 0.000 0.246 119 V C 2.154 178.071 176.094 -0.295 0.000 1.047 119 V CA 1.344 63.327 62.300 -0.528 0.000 1.035 119 V CB -0.305 31.080 31.823 -0.730 0.000 0.658 119 V HN 0.179 nan 8.190 nan 0.000 0.452 120 V N -0.127 119.584 119.914 -0.339 0.000 2.323 120 V HA -0.257 3.867 4.120 0.007 0.000 0.244 120 V C 2.430 178.437 176.094 -0.145 0.000 1.041 120 V CA 2.227 64.356 62.300 -0.284 0.000 1.025 120 V CB -0.511 31.061 31.823 -0.417 0.000 0.656 120 V HN 0.673 nan 8.190 nan 0.000 0.451 121 E N 0.320 120.450 120.200 -0.117 0.000 2.058 121 E HA -0.333 4.021 4.350 0.007 0.000 0.194 121 E C 1.927 178.512 176.600 -0.025 0.000 0.997 121 E CA 2.029 58.394 56.400 -0.058 0.000 0.801 121 E CB -0.185 29.489 29.700 -0.043 0.000 0.746 121 E HN 0.699 nan 8.360 nan 0.000 0.450 122 D N -0.316 120.081 120.400 -0.005 0.000 2.097 122 D HA -0.138 4.506 4.640 0.007 0.000 0.197 122 D C 2.099 178.434 176.300 0.059 0.000 0.984 122 D CA 1.206 55.235 54.000 0.049 0.000 0.826 122 D CB -0.067 40.813 40.800 0.134 0.000 0.973 122 D HN 0.238 nan 8.370 nan 0.000 0.460 123 L N -0.044 121.220 121.223 0.068 0.000 2.093 123 L HA -0.081 4.263 4.340 0.007 0.000 0.208 123 L C 2.218 179.096 176.870 0.013 0.000 1.085 123 L CA 1.084 55.952 54.840 0.048 0.000 0.755 123 L CB -0.585 41.487 42.059 0.022 0.000 0.904 123 L HN 0.112 nan 8.230 nan 0.000 0.435 124 N N -0.182 118.512 118.700 -0.009 0.000 2.443 124 N HA -0.173 4.571 4.740 0.007 0.000 0.184 124 N C 1.742 177.259 175.510 0.011 0.000 1.037 124 N CA 1.165 54.217 53.050 0.003 0.000 0.896 124 N CB 0.102 38.581 38.487 -0.014 0.000 0.959 124 N HN 0.310 nan 8.380 nan 0.000 0.442 125 S N -1.404 114.302 115.700 0.010 0.000 2.556 125 S HA 0.217 4.691 4.470 0.007 0.000 0.216 125 S C 0.433 175.042 174.600 0.015 0.000 0.970 125 S CA -0.537 57.669 58.200 0.010 0.000 0.912 125 S CB 0.081 63.284 63.200 0.005 0.000 0.790 125 S HN 0.132 nan 8.310 nan 0.000 0.504 126 R N 1.992 122.507 120.500 0.025 0.000 2.390 126 R HA 0.308 4.652 4.340 0.007 0.000 0.291 126 R C -0.433 175.889 176.300 0.038 0.000 1.070 126 R CA -0.219 55.898 56.100 0.030 0.000 1.014 126 R CB 0.592 30.918 30.300 0.043 0.000 1.007 126 R HN 0.469 nan 8.270 nan 0.000 0.466 127 E N 3.159 123.377 120.200 0.029 0.000 2.366 127 E HA -0.075 4.279 4.350 0.007 0.000 0.266 127 E C -0.209 176.421 176.600 0.051 0.000 1.015 127 E CA 0.091 56.509 56.400 0.030 0.000 0.906 127 E CB 0.627 30.338 29.700 0.018 0.000 0.979 127 E HN 0.405 nan 8.360 nan 0.000 0.443 128 Q N 2.500 122.333 119.800 0.056 0.000 2.304 128 Q HA 0.082 4.426 4.340 0.007 0.000 0.260 128 Q C 0.134 176.171 176.000 0.062 0.000 0.965 128 Q CA -0.097 55.757 55.803 0.085 0.000 0.898 128 Q CB 0.783 29.570 28.738 0.082 0.000 1.196 128 Q HN 0.622 nan 8.270 nan 0.000 0.402 129 E N 1.310 121.555 120.200 0.076 0.000 2.434 129 E HA 0.039 4.393 4.350 0.007 0.000 0.207 129 E C 0.865 177.497 176.600 0.052 0.000 0.929 129 E CA 0.194 56.622 56.400 0.047 0.000 1.001 129 E CB 0.467 30.187 29.700 0.033 0.000 1.016 129 E HN 0.602 nan 8.360 nan 0.000 0.502 130 T N -0.767 113.841 114.554 0.089 0.000 2.964 130 T HA 0.109 4.463 4.350 0.007 0.000 0.249 130 T C 0.758 175.523 174.700 0.108 0.000 1.000 130 T CA 0.747 62.904 62.100 0.093 0.000 0.992 130 T CB -0.072 68.865 68.868 0.115 0.000 1.087 130 T HN 0.358 nan 8.240 nan 0.000 0.489 131 C N 2.217 121.601 119.300 0.139 0.000 4.400 131 C HA -0.143 4.321 4.460 0.007 0.000 0.275 131 C C 0.638 175.792 174.990 0.273 0.000 1.391 131 C CA 0.306 59.415 59.018 0.152 0.000 1.816 131 C CB -2.745 25.008 27.740 0.022 0.000 1.404 131 C HN 0.748 nan 8.230 nan 0.000 0.754 132 Q N 2.177 122.130 119.800 0.254 0.000 2.289 132 Q HA 0.270 4.614 4.340 0.007 0.000 0.273 132 Q C -1.740 174.365 176.000 0.176 0.000 1.029 132 Q CA -0.597 55.350 55.803 0.240 0.000 0.896 132 Q CB 0.952 29.840 28.738 0.250 0.000 1.182 132 Q HN 0.468 nan 8.270 nan 0.000 0.385 133 P HA 0.069 nan 4.420 nan 0.000 0.277 133 P C -1.254 175.883 177.300 -0.272 0.000 1.240 133 P CA -0.318 62.581 63.100 -0.334 0.000 0.798 133 P CB 1.323 32.858 31.700 -0.275 0.000 0.979 134 V N 2.545 122.166 119.914 -0.487 0.000 2.709 134 V HA 0.359 4.483 4.120 0.007 0.000 0.308 134 V C -0.981 174.973 176.094 -0.234 0.000 1.062 134 V CA -0.721 61.458 62.300 -0.201 0.000 0.901 134 V CB 1.405 33.115 31.823 -0.188 0.000 1.003 134 V HN 0.505 nan 8.190 nan 0.000 0.425 135 H N 3.779 122.818 119.070 -0.051 0.000 2.548 135 H HA 0.629 5.188 4.556 0.007 0.000 0.331 135 H C -0.335 175.021 175.328 0.046 0.000 1.093 135 H CA 0.039 56.103 56.048 0.028 0.000 1.367 135 H CB 1.666 31.505 29.762 0.129 0.000 1.455 135 H HN 0.505 nan 8.280 nan 0.000 0.519 136 V N 4.960 124.959 119.914 0.141 0.000 2.444 136 V HA 0.354 4.478 4.120 0.007 0.000 0.294 136 V C -0.607 175.681 176.094 0.322 0.000 1.022 136 V CA -0.686 61.687 62.300 0.123 0.000 0.850 136 V CB 1.577 33.353 31.823 -0.077 0.000 0.992 136 V HN 0.472 nan 8.190 nan 0.000 0.426 137 V N 3.862 123.936 119.914 0.266 0.000 2.709 137 V HA 0.513 4.637 4.120 0.007 0.000 0.308 137 V C -0.484 175.725 176.094 0.192 0.000 1.062 137 V CA -0.769 61.690 62.300 0.265 0.000 0.901 137 V CB 2.220 34.130 31.823 0.146 0.000 1.003 137 V HN 0.904 nan 8.190 nan 0.000 0.425 138 N N 2.662 121.414 118.700 0.086 0.000 2.400 138 N HA 0.703 5.447 4.740 0.007 0.000 0.288 138 N C -1.244 174.155 175.510 -0.185 0.000 1.024 138 N CA -0.316 52.693 53.050 -0.068 0.000 0.894 138 N CB 1.885 40.173 38.487 -0.331 0.000 1.173 138 N HN 0.451 nan 8.380 nan 0.000 0.487 139 V N 1.726 121.506 119.914 -0.224 0.000 2.531 139 V HA 0.354 4.478 4.120 0.007 0.000 0.301 139 V C -0.699 175.239 176.094 -0.259 0.000 1.034 139 V CA -1.053 60.989 62.300 -0.429 0.000 0.865 139 V CB 1.630 33.208 31.823 -0.408 0.000 0.995 139 V HN 0.606 nan 8.190 nan 0.000 0.424 140 D N 4.381 124.625 120.400 -0.261 0.000 2.371 140 D HA 0.482 5.126 4.640 0.007 0.000 0.256 140 D C -0.395 175.834 176.300 -0.119 0.000 1.193 140 D CA 0.600 54.505 54.000 -0.157 0.000 0.881 140 D CB 1.002 41.718 40.800 -0.140 0.000 1.143 140 D HN 0.426 nan 8.370 nan 0.000 0.473 141 I N 2.290 122.815 120.570 -0.075 0.000 2.447 141 I HA 0.118 4.292 4.170 0.007 0.000 0.287 141 I C 0.375 176.475 176.117 -0.028 0.000 1.023 141 I CA -0.836 60.438 61.300 -0.044 0.000 1.083 141 I CB 1.723 39.706 38.000 -0.029 0.000 1.245 141 I HN 0.011 nan 8.210 nan 0.000 0.434 142 Q N 3.350 123.137 119.800 -0.021 0.000 2.392 142 Q HA 0.026 4.370 4.340 0.007 0.000 0.262 142 Q C -0.316 175.677 176.000 -0.012 0.000 1.003 142 Q CA -0.090 55.702 55.803 -0.017 0.000 0.888 142 Q CB 0.906 29.634 28.738 -0.017 0.000 1.260 142 Q HN 0.399 nan 8.270 nan 0.000 0.435 143 D N 2.236 122.627 120.400 -0.015 0.000 2.713 143 D HA 0.065 4.709 4.640 0.007 0.000 0.229 143 D C -1.083 175.188 176.300 -0.047 0.000 1.136 143 D CA -0.075 53.916 54.000 -0.015 0.000 1.010 143 D CB -0.646 40.150 40.800 -0.007 0.000 1.084 143 D HN 0.491 nan 8.370 nan 0.000 0.495 144 N N -2.065 116.603 118.700 -0.053 0.000 2.774 144 N HA 0.223 4.967 4.740 0.007 0.000 0.264 144 N C 0.613 176.096 175.510 -0.046 0.000 1.415 144 N CA -0.686 52.285 53.050 -0.131 0.000 0.815 144 N CB 0.691 39.114 38.487 -0.107 0.000 1.514 144 N HN -0.062 nan 8.380 nan 0.000 0.523 145 H N -1.036 118.043 119.070 0.015 0.000 2.326 145 H HA -0.051 4.509 4.556 0.007 0.000 0.301 145 H C 1.152 176.492 175.328 0.020 0.000 1.081 145 H CA 1.339 57.395 56.048 0.014 0.000 1.334 145 H CB 0.284 30.050 29.762 0.007 0.000 1.385 145 H HN 0.663 nan 8.280 nan 0.000 0.504 146 E N 0.970 121.249 120.200 0.133 0.000 2.033 146 E HA -0.218 4.136 4.350 0.007 0.000 0.199 146 E C 2.004 178.652 176.600 0.081 0.000 1.011 146 E CA 1.316 57.770 56.400 0.090 0.000 0.815 146 E CB 0.111 29.845 29.700 0.057 0.000 0.755 146 E HN 0.479 nan 8.360 nan 0.000 0.451 147 E N 0.036 120.269 120.200 0.056 0.000 2.153 147 E HA -0.143 4.211 4.350 0.007 0.000 0.194 147 E C 1.899 178.531 176.600 0.053 0.000 0.988 147 E CA 0.875 57.302 56.400 0.046 0.000 0.811 147 E CB -0.318 29.394 29.700 0.020 0.000 0.746 147 E HN 0.324 nan 8.360 nan 0.000 0.466 148 A N 0.799 123.656 122.820 0.061 0.000 1.902 148 A HA -0.166 4.158 4.320 0.007 0.000 0.217 148 A C 2.451 180.062 177.584 0.045 0.000 1.181 148 A CA 2.090 54.160 52.037 0.054 0.000 0.623 148 A CB -0.819 18.230 19.000 0.082 0.000 0.818 148 A HN 0.236 nan 8.150 nan 0.000 0.443 149 T N -0.074 114.525 114.554 0.075 0.000 2.737 149 T HA -0.090 4.264 4.350 0.007 0.000 0.265 149 T C 1.836 176.640 174.700 0.173 0.000 1.038 149 T CA 1.351 63.505 62.100 0.089 0.000 1.144 149 T CB -0.370 68.584 68.868 0.143 0.000 0.866 149 T HN 0.262 nan 8.240 nan 0.000 0.434 150 L N 1.611 122.941 121.223 0.179 0.000 2.013 150 L HA 0.002 4.346 4.340 0.007 0.000 0.212 150 L C 2.574 179.549 176.870 0.175 0.000 1.073 150 L CA 2.081 57.042 54.840 0.202 0.000 0.753 150 L CB -1.246 40.888 42.059 0.125 0.000 0.890 150 L HN 0.324 nan 8.230 nan 0.000 0.432 151 G N -1.473 107.385 108.800 0.096 0.000 2.418 151 G HA2 -0.245 3.719 3.960 0.007 0.000 0.217 151 G HA3 -0.245 3.719 3.960 0.007 0.000 0.217 151 G C 1.619 176.539 174.900 0.032 0.000 1.158 151 G CA 0.865 46.001 45.100 0.060 0.000 0.771 151 G HN 0.647 nan 8.290 nan 0.000 0.545 152 A N 0.470 123.271 122.820 -0.032 0.000 1.908 152 A HA 0.071 4.395 4.320 0.007 0.000 0.218 152 A C 2.154 179.633 177.584 -0.175 0.000 1.181 152 A CA 1.501 53.444 52.037 -0.157 0.000 0.627 152 A CB -0.558 18.267 19.000 -0.291 0.000 0.818 152 A HN 0.294 nan 8.150 nan 0.000 0.445 153 F N -0.902 119.080 119.950 0.054 0.000 2.234 153 F HA -0.045 4.486 4.527 0.006 0.000 0.299 153 F C 1.994 177.852 175.800 0.098 0.000 1.087 153 F CA 1.133 59.174 58.000 0.069 0.000 1.340 153 F CB -0.466 38.574 39.000 0.067 0.000 1.031 153 F HN 0.265 nan 8.300 nan 0.000 0.500 154 L N 0.125 121.512 121.223 0.274 0.000 2.056 154 L HA -0.117 4.227 4.340 0.007 0.000 0.207 154 L C 2.091 179.089 176.870 0.213 0.000 1.078 154 L CA 1.655 56.671 54.840 0.292 0.000 0.749 154 L CB -0.688 41.545 42.059 0.291 0.000 0.901 154 L HN 0.102 nan 8.230 nan 0.000 0.433 155 I N -1.291 119.335 120.570 0.093 0.000 2.179 155 I HA -0.382 3.792 4.170 0.007 0.000 0.242 155 I C 2.760 178.825 176.117 -0.086 0.000 1.088 155 I CA 1.468 62.753 61.300 -0.026 0.000 1.357 155 I CB -0.489 37.474 38.000 -0.062 0.000 1.051 155 I HN 0.515 nan 8.210 nan 0.000 0.409 156 C N 0.930 120.206 119.300 -0.042 0.000 2.413 156 C HA -0.224 4.240 4.460 0.007 0.000 0.276 156 C C 2.813 177.848 174.990 0.075 0.000 1.248 156 C CA 1.796 60.794 59.018 -0.033 0.000 1.742 156 C CB -0.956 26.832 27.740 0.081 0.000 2.017 156 C HN 0.537 nan 8.230 nan 0.000 0.481 157 E N -0.440 119.874 120.200 0.189 0.000 2.072 157 E HA -0.220 4.135 4.350 0.007 0.000 0.191 157 E C 2.057 178.824 176.600 0.279 0.000 0.985 157 E CA 1.318 57.891 56.400 0.287 0.000 0.801 157 E CB -0.276 29.645 29.700 0.368 0.000 0.750 157 E HN 0.606 nan 8.360 nan 0.000 0.452 158 L N 0.822 122.068 121.223 0.038 0.000 1.990 158 L HA -0.249 4.095 4.340 0.007 0.000 0.213 158 L C 2.371 179.121 176.870 -0.199 0.000 1.072 158 L CA 1.929 56.515 54.840 -0.423 0.000 0.755 158 L CB -0.758 40.883 42.059 -0.697 0.000 0.889 158 L HN 0.324 nan 8.230 nan 0.000 0.432 159 C N -1.121 118.062 119.300 -0.195 0.000 2.425 159 C HA -0.146 4.318 4.460 0.007 0.000 0.277 159 C C 2.732 177.781 174.990 0.097 0.000 1.280 159 C CA 0.883 59.778 59.018 -0.204 0.000 1.744 159 C CB -0.954 26.372 27.740 -0.691 0.000 1.989 159 C HN 0.665 nan 8.230 nan 0.000 0.491 160 Q N 0.002 119.931 119.800 0.215 0.000 2.119 160 Q HA -0.115 4.229 4.340 0.007 0.000 0.201 160 Q C 2.210 178.410 176.000 0.334 0.000 0.972 160 Q CA 1.749 57.786 55.803 0.391 0.000 0.847 160 Q CB -0.818 28.151 28.738 0.384 0.000 0.903 160 Q HN 0.663 nan 8.270 nan 0.000 0.433 161 C N -0.443 119.017 119.300 0.266 0.000 2.413 161 C HA -0.118 4.346 4.460 0.007 0.000 0.276 161 C C 2.500 177.587 174.990 0.162 0.000 1.236 161 C CA 0.882 60.045 59.018 0.242 0.000 1.735 161 C CB -1.062 26.821 27.740 0.238 0.000 2.031 161 C HN 0.609 nan 8.230 nan 0.000 0.474 162 I N 0.093 120.706 120.570 0.071 0.000 2.264 162 I HA -0.261 3.913 4.170 0.007 0.000 0.248 162 I C 2.636 178.780 176.117 0.045 0.000 1.111 162 I CA 1.429 62.742 61.300 0.020 0.000 1.382 162 I CB -0.487 37.487 38.000 -0.044 0.000 1.060 162 I HN 0.465 nan 8.210 nan 0.000 0.418 163 Q N -0.379 119.462 119.800 0.067 0.000 2.291 163 Q HA -0.156 4.188 4.340 0.007 0.000 0.205 163 Q C 1.591 177.505 176.000 -0.143 0.000 0.970 163 Q CA 0.949 56.732 55.803 -0.034 0.000 0.876 163 Q CB -0.047 28.643 28.738 -0.080 0.000 0.935 163 Q HN 0.657 nan 8.270 nan 0.000 0.455 164 H N 0.043 119.150 119.070 0.060 0.000 2.539 164 H HA 0.063 4.623 4.556 0.006 0.000 0.269 164 H C 0.648 175.993 175.328 0.029 0.000 0.980 164 H CA 0.586 56.660 56.048 0.042 0.000 1.152 164 H CB 0.434 30.225 29.762 0.048 0.000 1.407 164 H HN 0.181 nan 8.280 nan 0.000 0.564 165 T N -1.526 113.092 114.554 0.107 0.000 2.910 165 T HA 0.081 4.435 4.350 0.007 0.000 0.293 165 T C 1.351 176.076 174.700 0.042 0.000 1.015 165 T CA -0.553 61.586 62.100 0.065 0.000 1.094 165 T CB 2.453 71.342 68.868 0.035 0.000 0.968 165 T HN 0.064 nan 8.240 nan 0.000 0.521 166 E N 0.898 121.121 120.200 0.037 0.000 2.058 166 E HA -0.158 4.196 4.350 0.007 0.000 0.194 166 E C 0.412 177.024 176.600 0.020 0.000 0.997 166 E CA 1.391 57.808 56.400 0.028 0.000 0.801 166 E CB 0.139 29.855 29.700 0.027 0.000 0.746 166 E HN 0.783 nan 8.360 nan 0.000 0.450 167 D N -0.827 119.583 120.400 0.016 0.000 2.346 167 D HA 0.033 4.677 4.640 0.007 0.000 0.255 167 D C 0.646 176.943 176.300 -0.005 0.000 1.276 167 D CA -0.208 53.799 54.000 0.012 0.000 0.941 167 D CB 0.239 41.050 40.800 0.018 0.000 1.199 167 D HN 0.159 nan 8.370 nan 0.000 0.537 168 M N 2.350 121.938 119.600 -0.020 0.000 2.151 168 M HA -0.241 4.243 4.480 0.007 0.000 0.256 168 M C 1.126 177.366 176.300 -0.099 0.000 1.072 168 M CA 1.879 57.139 55.300 -0.066 0.000 1.090 168 M CB 0.148 32.698 32.600 -0.083 0.000 1.294 168 M HN 0.357 nan 8.290 nan 0.000 0.415 169 E N -0.405 119.756 120.200 -0.065 0.000 2.110 169 E HA -0.198 4.156 4.350 0.007 0.000 0.193 169 E C 1.714 178.334 176.600 0.032 0.000 0.988 169 E CA 1.187 57.571 56.400 -0.026 0.000 0.804 169 E CB -0.398 29.361 29.700 0.099 0.000 0.745 169 E HN 0.666 nan 8.360 nan 0.000 0.458 170 N N 0.434 119.151 118.700 0.027 0.000 2.409 170 N HA -0.119 4.625 4.740 0.007 0.000 0.179 170 N C 1.050 176.575 175.510 0.026 0.000 1.032 170 N CA 0.654 53.727 53.050 0.038 0.000 0.898 170 N CB 0.310 38.817 38.487 0.035 0.000 0.971 170 N HN 0.195 nan 8.380 nan 0.000 0.441 171 E N 0.058 120.259 120.200 0.002 0.000 2.490 171 E HA 0.113 4.467 4.350 0.007 0.000 0.209 171 E C 1.667 178.250 176.600 -0.029 0.000 0.971 171 E CA -0.275 56.123 56.400 -0.004 0.000 0.988 171 E CB 0.569 30.269 29.700 -0.000 0.000 1.029 171 E HN 0.268 nan 8.360 nan 0.000 0.496 172 I N 1.456 121.986 120.570 -0.066 0.000 2.286 172 I HA -0.263 3.911 4.170 0.007 0.000 0.248 172 I C 1.368 177.396 176.117 -0.147 0.000 1.115 172 I CA 1.417 62.628 61.300 -0.148 0.000 1.392 172 I CB 0.173 38.011 38.000 -0.270 0.000 1.065 172 I HN 0.059 nan 8.210 nan 0.000 0.418 173 D N 0.616 120.992 120.400 -0.040 0.000 2.144 173 D HA -0.259 4.385 4.640 0.007 0.000 0.199 173 D C 1.929 178.228 176.300 -0.002 0.000 0.984 173 D CA 1.372 55.381 54.000 0.016 0.000 0.834 173 D CB -0.129 40.747 40.800 0.128 0.000 0.955 173 D HN 0.548 nan 8.370 nan 0.000 0.465 174 E N 0.655 120.857 120.200 0.003 0.000 2.051 174 E HA -0.146 4.208 4.350 0.007 0.000 0.192 174 E C 2.479 179.078 176.600 -0.001 0.000 0.991 174 E CA 0.493 56.897 56.400 0.007 0.000 0.799 174 E CB -0.026 29.681 29.700 0.013 0.000 0.748 174 E HN 0.225 nan 8.360 nan 0.000 0.449 175 L N 0.678 121.891 121.223 -0.017 0.000 2.012 175 L HA -0.230 4.114 4.340 0.007 0.000 0.210 175 L C 2.698 179.568 176.870 -0.001 0.000 1.073 175 L CA 0.977 55.827 54.840 0.016 0.000 0.748 175 L CB -0.534 41.510 42.059 -0.026 0.000 0.891 175 L HN 0.258 nan 8.230 nan 0.000 0.431 176 L N -0.795 120.337 121.223 -0.151 0.000 2.042 176 L HA -0.222 4.122 4.340 0.007 0.000 0.210 176 L C 2.876 179.679 176.870 -0.113 0.000 1.076 176 L CA 1.093 55.770 54.840 -0.271 0.000 0.749 176 L CB -0.592 41.308 42.059 -0.264 0.000 0.893 176 L HN 0.378 nan 8.230 nan 0.000 0.432 177 Q N 0.006 119.793 119.800 -0.021 0.000 2.119 177 Q HA -0.194 4.150 4.340 0.007 0.000 0.201 177 Q C 2.051 178.068 176.000 0.028 0.000 0.972 177 Q CA 1.301 57.119 55.803 0.025 0.000 0.847 177 Q CB -0.119 28.637 28.738 0.030 0.000 0.903 177 Q HN 0.587 nan 8.270 nan 0.000 0.433 178 E N -0.360 119.854 120.200 0.023 0.000 2.077 178 E HA -0.142 4.212 4.350 0.007 0.000 0.193 178 E C 1.779 178.358 176.600 -0.035 0.000 0.989 178 E CA 0.691 57.088 56.400 -0.005 0.000 0.800 178 E CB -0.104 29.590 29.700 -0.011 0.000 0.746 178 E HN 0.230 nan 8.360 nan 0.000 0.452 179 F N 1.690 121.534 119.950 -0.176 0.000 2.134 179 F HA -0.149 4.382 4.527 0.006 0.000 0.299 179 F C 2.262 178.036 175.800 -0.043 0.000 1.097 179 F CA 1.198 59.069 58.000 -0.213 0.000 1.264 179 F CB -0.090 38.562 39.000 -0.580 0.000 1.001 179 F HN 0.001 nan 8.300 nan 0.000 0.479 180 E N -0.195 120.109 120.200 0.174 0.000 2.049 180 E HA -0.273 4.081 4.350 0.007 0.000 0.198 180 E C 2.222 178.905 176.600 0.139 0.000 1.007 180 E CA 1.429 57.981 56.400 0.253 0.000 0.809 180 E CB -0.407 29.418 29.700 0.208 0.000 0.749 180 E HN 0.385 nan 8.360 nan 0.000 0.450 181 E N 0.732 120.973 120.200 0.068 0.000 2.085 181 E HA -0.212 4.142 4.350 0.007 0.000 0.194 181 E C 1.925 178.529 176.600 0.008 0.000 0.994 181 E CA 1.057 57.474 56.400 0.029 0.000 0.801 181 E CB 0.165 29.868 29.700 0.006 0.000 0.743 181 E HN 0.037 nan 8.360 nan 0.000 0.453 182 K N -0.085 120.298 120.400 -0.028 0.000 2.155 182 K HA -0.034 4.290 4.320 0.007 0.000 0.203 182 K C 2.139 178.733 176.600 -0.010 0.000 1.052 182 K CA 1.299 57.544 56.287 -0.070 0.000 0.948 182 K CB -0.103 32.267 32.500 -0.216 0.000 0.728 182 K HN 0.148 nan 8.250 nan 0.000 0.448 183 S N -1.741 114.002 115.700 0.071 0.000 2.505 183 S HA 0.217 4.691 4.470 0.007 0.000 0.216 183 S C 1.429 176.089 174.600 0.101 0.000 1.018 183 S CA 0.397 58.666 58.200 0.114 0.000 0.911 183 S CB 0.570 63.908 63.200 0.230 0.000 0.818 183 S HN 0.303 nan 8.310 nan 0.000 0.497 184 G N 1.808 110.669 108.800 0.102 0.000 2.155 184 G HA2 -0.295 3.669 3.960 0.007 0.000 0.257 184 G HA3 -0.295 3.669 3.960 0.007 0.000 0.257 184 G C 0.020 174.961 174.900 0.067 0.000 0.983 184 G CA 0.237 45.380 45.100 0.072 0.000 0.676 184 G HN 0.605 nan 8.290 nan 0.000 0.528 185 R N 0.302 120.867 120.500 0.108 0.000 2.474 185 R HA 0.597 4.941 4.340 0.007 0.000 0.295 185 R C 0.584 176.882 176.300 -0.003 0.000 0.980 185 R CA 0.118 56.212 56.100 -0.009 0.000 0.934 185 R CB 1.319 31.549 30.300 -0.116 0.000 1.101 185 R HN 0.268 nan 8.270 nan 0.000 0.469 186 T N 0.695 115.183 114.554 -0.110 0.000 2.897 186 T HA 0.380 4.734 4.350 0.007 0.000 0.294 186 T C -0.626 173.957 174.700 -0.195 0.000 1.004 186 T CA -0.318 61.763 62.100 -0.033 0.000 1.106 186 T CB 0.331 69.183 68.868 -0.027 0.000 0.949 186 T HN 0.325 nan 8.240 nan 0.000 0.520 187 F N 4.003 123.932 119.950 -0.035 0.000 2.430 187 F HA 0.457 4.987 4.527 0.004 0.000 0.362 187 F C 0.150 175.911 175.800 -0.064 0.000 1.103 187 F CA -1.031 56.934 58.000 -0.060 0.000 1.045 187 F CB 1.070 40.040 39.000 -0.050 0.000 1.276 187 F HN 0.446 nan 8.300 nan 0.000 0.444 188 L N 3.301 124.492 121.223 -0.053 0.000 2.452 188 L HA 0.378 4.722 4.340 0.007 0.000 0.267 188 L C -0.420 176.511 176.870 0.101 0.000 1.188 188 L CA -0.212 54.554 54.840 -0.124 0.000 0.821 188 L CB 0.675 42.370 42.059 -0.608 0.000 1.102 188 L HN 0.582 nan 8.230 nan 0.000 0.470 189 H N 0.476 119.592 119.070 0.078 0.000 3.087 189 H HA 0.502 5.062 4.556 0.007 0.000 0.348 189 H C -1.218 174.213 175.328 0.171 0.000 1.092 189 H CA -0.492 55.656 56.048 0.168 0.000 1.285 189 H CB 1.915 31.752 29.762 0.125 0.000 1.875 189 H HN 0.560 nan 8.280 nan 0.000 0.512 190 T N 3.249 117.729 114.554 -0.123 0.000 2.787 190 T HA 0.641 4.995 4.350 0.007 0.000 0.297 190 T C -1.334 173.142 174.700 -0.375 0.000 1.221 190 T CA 0.016 61.963 62.100 -0.255 0.000 1.006 190 T CB 0.762 69.588 68.868 -0.069 0.000 1.328 190 T HN 0.746 nan 8.240 nan 0.000 0.509 191 V N -0.414 119.252 119.914 -0.414 0.000 2.769 191 V HA 0.895 5.019 4.120 0.007 0.000 0.312 191 V C -0.204 175.527 176.094 -0.605 0.000 1.061 191 V CA -0.808 61.126 62.300 -0.610 0.000 0.931 191 V CB 0.839 32.171 31.823 -0.818 0.000 1.010 191 V HN 1.077 nan 8.190 nan 0.000 0.433 192 C N 2.247 121.106 119.300 -0.735 0.000 2.710 192 C HA 0.900 5.364 4.460 0.007 0.000 0.367 192 C C -0.718 173.606 174.990 -1.110 0.000 1.315 192 C CA -0.424 58.197 59.018 -0.661 0.000 1.764 192 C CB 1.623 29.138 27.740 -0.375 0.000 2.182 192 C HN 0.847 nan 8.230 nan 0.000 0.491 193 F N 0.128 119.916 119.950 -0.271 0.000 2.561 193 F HA 0.533 5.063 4.527 0.004 0.000 0.313 193 F C -0.242 175.428 175.800 -0.217 0.000 1.126 193 F CA -0.564 57.287 58.000 -0.250 0.000 0.918 193 F CB 0.695 39.624 39.000 -0.117 0.000 1.199 193 F HN 0.452 nan 8.300 nan 0.000 0.444 194 Y N 0.000 120.381 120.300 0.134 0.000 2.660 194 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 194 Y CA 0.000 58.146 58.100 0.077 0.000 1.940 194 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 194 Y HN 0.000 nan 8.280 nan 0.000 0.758