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 1xgq_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDIVLTQSPA TLSVTPGDSV SLScRASQSI SNNLHWYQQK SHESPRLLIK DATA SEQUENCE YASQSISGIP SRFSGSGSGT DFTLSINSVE TEDFGMYFcQ QSNSWPYTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.292 176.300 -0.013 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 D N 3.078 123.461 120.400 -0.028 0.000 2.493 1 D HA 0.241 4.881 4.640 -0.000 0.000 0.240 1 D C -0.328 175.949 176.300 -0.038 0.000 1.142 1 D CA 0.549 54.519 54.000 -0.050 0.000 0.872 1 D CB 0.569 41.327 40.800 -0.069 0.000 1.173 1 D HN 0.334 nan 8.370 nan 0.000 0.467 2 I N 2.163 122.708 120.570 -0.042 0.000 2.618 2 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 2 I C 0.174 176.269 176.117 -0.037 0.000 1.146 2 I CA -0.176 61.105 61.300 -0.032 0.000 1.425 2 I CB 0.559 38.537 38.000 -0.036 0.000 1.383 2 I HN -0.047 nan 8.210 nan 0.000 0.562 3 V N 7.955 127.857 119.914 -0.019 0.000 2.427 3 V HA 0.383 4.503 4.120 -0.000 0.000 0.286 3 V C 0.078 176.169 176.094 -0.005 0.000 1.034 3 V CA -0.598 61.697 62.300 -0.009 0.000 0.893 3 V CB 1.616 33.440 31.823 0.003 0.000 0.982 3 V HN 0.444 nan 8.190 nan 0.000 0.452 4 L N 4.267 125.488 121.223 -0.005 0.000 2.305 4 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 4 L C -0.023 176.866 176.870 0.032 0.000 1.013 4 L CA -0.204 54.633 54.840 -0.004 0.000 0.819 4 L CB 1.900 43.927 42.059 -0.053 0.000 1.227 4 L HN 0.563 nan 8.230 nan 0.000 0.417 5 T N 2.804 117.385 114.554 0.046 0.000 2.758 5 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 5 T C -0.326 174.425 174.700 0.083 0.000 0.981 5 T CA -0.522 61.615 62.100 0.061 0.000 0.965 5 T CB 1.381 70.281 68.868 0.053 0.000 0.927 5 T HN 0.482 nan 8.240 nan 0.000 0.448 6 Q N 1.723 121.581 119.800 0.096 0.000 2.266 6 Q HA 0.738 5.078 4.340 -0.000 0.000 0.261 6 Q C -0.508 175.553 176.000 0.103 0.000 0.985 6 Q CA -0.902 54.978 55.803 0.129 0.000 0.873 6 Q CB 1.975 30.806 28.738 0.156 0.000 1.306 6 Q HN 0.796 nan 8.270 nan 0.000 0.447 7 S N 0.513 116.279 115.700 0.110 0.000 2.550 7 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 7 S C -2.951 171.689 174.600 0.066 0.000 1.145 7 S CA -1.438 56.806 58.200 0.073 0.000 0.852 7 S CB 1.701 64.936 63.200 0.057 0.000 1.119 7 S HN 0.245 nan 8.310 nan 0.000 0.465 8 P HA 0.455 nan 4.420 nan 0.000 0.274 8 P C 0.766 178.084 177.300 0.031 0.000 1.256 8 P CA -0.422 62.696 63.100 0.030 0.000 0.795 8 P CB 0.378 32.089 31.700 0.018 0.000 1.038 9 A N -0.066 122.765 122.820 0.019 0.000 1.933 9 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 9 A C 1.124 178.713 177.584 0.008 0.000 1.175 9 A CA 1.967 54.011 52.037 0.012 0.000 0.628 9 A CB -0.869 18.128 19.000 -0.004 0.000 0.814 9 A HN 0.582 nan 8.150 nan 0.000 0.444 10 T N -1.571 112.989 114.554 0.009 0.000 2.916 10 T HA 0.580 4.930 4.350 -0.000 0.000 0.305 10 T C -1.641 173.081 174.700 0.036 0.000 1.119 10 T CA -0.473 61.641 62.100 0.023 0.000 1.008 10 T CB 1.051 69.919 68.868 -0.001 0.000 1.129 10 T HN 0.260 nan 8.240 nan 0.000 0.480 11 L N 3.040 124.304 121.223 0.068 0.000 2.476 11 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 11 L C -0.703 176.250 176.870 0.138 0.000 0.965 11 L CA -0.481 54.403 54.840 0.073 0.000 0.845 11 L CB 2.170 44.251 42.059 0.037 0.000 1.259 11 L HN 0.655 nan 8.230 nan 0.000 0.403 12 S N 3.570 119.358 115.700 0.146 0.000 2.429 12 S HA 0.700 5.170 4.470 -0.000 0.000 0.302 12 S C -0.468 174.247 174.600 0.191 0.000 1.115 12 S CA -0.560 57.767 58.200 0.213 0.000 1.095 12 S CB 1.436 64.782 63.200 0.244 0.000 0.987 12 S HN 0.459 nan 8.310 nan 0.000 0.474 13 V N 1.259 121.326 119.914 0.255 0.000 3.160 13 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 13 V C -0.431 175.803 176.094 0.233 0.000 1.181 13 V CA -0.836 61.584 62.300 0.201 0.000 1.047 13 V CB 1.786 33.698 31.823 0.148 0.000 1.068 13 V HN 0.577 nan 8.190 nan 0.000 0.441 14 T N 2.995 117.639 114.554 0.150 0.000 2.829 14 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 14 T C -2.764 172.029 174.700 0.155 0.000 0.990 14 T CA -1.081 61.092 62.100 0.121 0.000 1.028 14 T CB 1.342 70.239 68.868 0.049 0.000 0.951 14 T HN 0.739 nan 8.240 nan 0.000 0.460 15 P HA 0.199 nan 4.420 nan 0.000 0.262 15 P C 1.019 178.352 177.300 0.057 0.000 1.182 15 P CA 1.073 64.267 63.100 0.156 0.000 0.761 15 P CB 0.293 32.089 31.700 0.161 0.000 0.795 16 G N 2.037 110.844 108.800 0.012 0.000 2.278 16 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.210 16 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.210 16 G C -0.079 174.804 174.900 -0.027 0.000 1.000 16 G CA -0.411 44.680 45.100 -0.014 0.000 0.635 16 G HN 0.493 nan 8.290 nan 0.000 0.495 17 D N 1.188 121.578 120.400 -0.016 0.000 2.329 17 D HA 0.623 5.263 4.640 -0.000 0.000 0.246 17 D C 0.384 176.643 176.300 -0.068 0.000 1.111 17 D CA 0.346 54.330 54.000 -0.028 0.000 0.941 17 D CB 1.439 42.237 40.800 -0.003 0.000 1.169 17 D HN 0.170 nan 8.370 nan 0.000 0.441 18 S N -0.186 115.470 115.700 -0.074 0.000 2.651 18 S HA 0.669 5.139 4.470 -0.000 0.000 0.291 18 S C -0.438 174.100 174.600 -0.105 0.000 1.141 18 S CA -0.723 57.413 58.200 -0.107 0.000 1.027 18 S CB 2.059 65.202 63.200 -0.095 0.000 1.043 18 S HN 0.275 nan 8.310 nan 0.000 0.530 19 V N 1.048 120.878 119.914 -0.140 0.000 3.188 19 V HA 0.754 4.874 4.120 -0.000 0.000 0.305 19 V C -1.530 174.469 176.094 -0.159 0.000 1.232 19 V CA -0.393 61.826 62.300 -0.135 0.000 1.043 19 V CB 2.570 34.301 31.823 -0.153 0.000 1.068 19 V HN 0.849 nan 8.190 nan 0.000 0.439 20 S N 4.472 120.091 115.700 -0.135 0.000 2.594 20 S HA 0.710 5.180 4.470 -0.000 0.000 0.296 20 S C -1.096 173.425 174.600 -0.130 0.000 1.124 20 S CA -0.487 57.628 58.200 -0.142 0.000 1.011 20 S CB 1.310 64.457 63.200 -0.089 0.000 1.016 20 S HN 0.634 nan 8.310 nan 0.000 0.485 21 L N 2.245 123.354 121.223 -0.191 0.000 2.317 21 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 21 L C 0.318 177.217 176.870 0.049 0.000 1.024 21 L CA -0.625 54.151 54.840 -0.106 0.000 0.810 21 L CB 1.800 43.740 42.059 -0.199 0.000 1.240 21 L HN 0.584 nan 8.230 nan 0.000 0.427 22 S N 1.718 117.518 115.700 0.167 0.000 2.565 22 S HA 0.573 5.043 4.470 -0.000 0.000 0.290 22 S C -0.842 173.979 174.600 0.368 0.000 1.150 22 S CA -0.474 57.881 58.200 0.258 0.000 1.058 22 S CB 1.439 64.726 63.200 0.145 0.000 1.032 22 S HN 0.761 nan 8.310 nan 0.000 0.510 23 c N 5.205 124.035 118.600 0.384 0.000 2.599 23 c HA 0.732 5.302 4.570 -0.000 0.000 0.354 23 c C -0.976 173.258 174.090 0.241 0.000 1.092 23 c CA -0.549 55.924 56.329 0.241 0.000 1.280 23 c CB 0.108 42.630 42.510 0.020 0.000 1.829 23 c HN 1.055 nan 8.230 nan 0.000 0.454 24 R N 3.298 123.894 120.500 0.160 0.000 2.514 24 R HA 0.810 5.150 4.340 -0.000 0.000 0.301 24 R C -0.221 176.148 176.300 0.115 0.000 0.962 24 R CA 0.121 56.314 56.100 0.156 0.000 0.882 24 R CB 1.794 32.154 30.300 0.100 0.000 1.143 24 R HN 0.923 nan 8.270 nan 0.000 0.452 25 A N 0.846 123.752 122.820 0.143 0.000 2.312 25 A HA 0.339 4.659 4.320 -0.000 0.000 0.326 25 A C 0.682 178.304 177.584 0.063 0.000 1.172 25 A CA -0.443 51.645 52.037 0.086 0.000 0.821 25 A CB 1.045 20.112 19.000 0.113 0.000 1.166 25 A HN 0.885 nan 8.150 nan 0.000 0.493 26 S N 1.156 116.877 115.700 0.036 0.000 2.515 26 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 26 S C 0.539 175.156 174.600 0.028 0.000 0.987 26 S CA 0.722 58.938 58.200 0.028 0.000 0.936 26 S CB -0.207 63.003 63.200 0.016 0.000 0.766 26 S HN 0.737 nan 8.310 nan 0.000 0.528 27 Q N 0.484 120.304 119.800 0.035 0.000 2.416 27 Q HA 0.493 4.833 4.340 -0.000 0.000 0.281 27 Q C -1.153 174.881 176.000 0.056 0.000 1.067 27 Q CA -0.594 55.231 55.803 0.036 0.000 0.809 27 Q CB 2.087 30.841 28.738 0.027 0.000 1.418 27 Q HN 0.218 nan 8.270 nan 0.000 0.411 28 S N 1.099 116.832 115.700 0.055 0.000 2.549 28 S HA 0.220 4.690 4.470 -0.000 0.000 0.286 28 S C 0.483 175.135 174.600 0.087 0.000 1.314 28 S CA -0.091 58.155 58.200 0.076 0.000 1.062 28 S CB 0.057 63.288 63.200 0.053 0.000 0.865 28 S HN 0.584 nan 8.310 nan 0.000 0.498 29 I N 1.053 121.705 120.570 0.138 0.000 3.994 29 I HA 0.343 4.513 4.170 -0.000 0.000 0.323 29 I C 0.543 176.743 176.117 0.139 0.000 1.501 29 I CA -0.670 60.689 61.300 0.098 0.000 1.112 29 I CB -0.461 37.546 38.000 0.011 0.000 1.254 29 I HN 0.627 nan 8.210 nan 0.000 0.495 30 S N 3.312 119.115 115.700 0.172 0.000 4.138 30 S HA -0.370 4.100 4.470 -0.000 0.000 0.574 30 S C 0.918 175.680 174.600 0.270 0.000 1.895 30 S CA 2.279 60.577 58.200 0.163 0.000 4.239 30 S CB -1.275 61.987 63.200 0.104 0.000 0.264 30 S HN 0.945 nan 8.310 nan 0.000 0.489 31 N N 1.510 120.331 118.700 0.202 0.000 2.187 31 N HA 0.238 4.978 4.740 -0.000 0.000 0.212 31 N C -0.393 175.185 175.510 0.112 0.000 1.152 31 N CA -0.003 53.189 53.050 0.237 0.000 0.872 31 N CB -0.232 38.374 38.487 0.198 0.000 1.025 31 N HN 0.493 nan 8.380 nan 0.000 0.514 32 N N 1.422 120.127 118.700 0.009 0.000 3.111 32 N HA 0.094 4.834 4.740 -0.000 0.000 0.302 32 N C -1.227 173.882 175.510 -0.668 0.000 1.317 32 N CA -0.008 52.932 53.050 -0.184 0.000 1.151 32 N CB 0.317 38.793 38.487 -0.018 0.000 1.456 32 N HN 0.302 nan 8.380 nan 0.000 0.547 33 L N 1.430 122.100 121.223 -0.922 0.000 2.385 33 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 33 L C -1.055 175.134 176.870 -1.134 0.000 0.990 33 L CA -0.579 53.582 54.840 -1.131 0.000 0.821 33 L CB 1.057 42.185 42.059 -1.552 0.000 1.279 33 L HN 0.346 nan 8.230 nan 0.000 0.412 34 H N 3.077 121.807 119.070 -0.566 0.000 2.569 34 H HA 0.328 4.884 4.556 -0.000 0.000 0.357 34 H C -1.496 173.583 175.328 -0.415 0.000 1.153 34 H CA -0.386 55.407 56.048 -0.425 0.000 1.193 34 H CB 1.461 30.992 29.762 -0.385 0.000 1.602 34 H HN 0.595 nan 8.280 nan 0.000 0.523 35 W N 1.755 123.006 121.300 -0.081 0.000 2.475 35 W HA 0.379 5.038 4.660 -0.000 0.000 0.317 35 W C -0.800 175.627 176.519 -0.153 0.000 1.046 35 W CA -0.521 56.818 57.345 -0.011 0.000 1.215 35 W CB 0.969 30.442 29.460 0.022 0.000 1.335 35 W HN 0.426 nan 8.180 nan 0.000 0.471 36 Y N 1.531 122.065 120.300 0.390 0.000 2.468 36 Y HA 0.371 4.921 4.550 -0.000 0.000 0.342 36 Y C 0.025 176.021 175.900 0.161 0.000 1.021 36 Y CA -1.155 57.090 58.100 0.242 0.000 1.079 36 Y CB 2.206 40.819 38.460 0.255 0.000 1.226 36 Y HN 0.282 nan 8.280 nan 0.000 0.460 37 Q N 2.826 122.695 119.800 0.115 0.000 2.340 37 Q HA 0.404 4.744 4.340 -0.000 0.000 0.268 37 Q C -1.674 174.279 176.000 -0.078 0.000 1.031 37 Q CA -0.875 54.762 55.803 -0.277 0.000 0.804 37 Q CB 1.960 30.441 28.738 -0.429 0.000 1.286 37 Q HN 0.804 nan 8.270 nan 0.000 0.448 38 Q N 3.781 123.520 119.800 -0.103 0.000 2.294 38 Q HA 0.362 4.702 4.340 -0.000 0.000 0.264 38 Q C -1.496 174.495 176.000 -0.015 0.000 0.992 38 Q CA -0.499 55.318 55.803 0.023 0.000 0.747 38 Q CB 1.499 30.337 28.738 0.167 0.000 1.262 38 Q HN 0.516 nan 8.270 nan 0.000 0.452 39 K N 1.000 121.396 120.400 -0.006 0.000 2.090 39 K HA 0.361 4.681 4.320 -0.000 0.000 0.249 39 K C -0.085 176.532 176.600 0.028 0.000 0.995 39 K CA -0.521 55.772 56.287 0.011 0.000 0.914 39 K CB 1.152 33.665 32.500 0.022 0.000 1.057 39 K HN 0.783 nan 8.250 nan 0.000 0.462 40 S N 0.602 116.301 115.700 -0.002 0.000 2.558 40 S HA -0.072 4.398 4.470 -0.000 0.000 0.293 40 S C 0.179 174.780 174.600 0.002 0.000 1.292 40 S CA 0.139 58.298 58.200 -0.068 0.000 1.063 40 S CB -0.376 62.687 63.200 -0.229 0.000 0.831 40 S HN 0.890 nan 8.310 nan 0.000 0.499 41 H N -0.677 118.414 119.070 0.035 0.000 2.921 41 H HA -0.153 4.403 4.556 -0.000 0.000 0.281 41 H C -0.091 175.249 175.328 0.019 0.000 1.165 41 H CA 1.136 57.199 56.048 0.025 0.000 1.151 41 H CB -1.364 28.413 29.762 0.024 0.000 1.311 41 H HN 0.830 nan 8.280 nan 0.000 0.361 42 E N -0.003 120.274 120.200 0.128 0.000 2.392 42 E HA 0.502 4.852 4.350 -0.000 0.000 0.269 42 E C -0.472 176.156 176.600 0.047 0.000 0.924 42 E CA -0.779 55.666 56.400 0.075 0.000 0.784 42 E CB 2.063 31.799 29.700 0.060 0.000 1.292 42 E HN 0.061 nan 8.360 nan 0.000 0.447 43 S N 1.588 117.306 115.700 0.030 0.000 2.632 43 S HA 0.328 4.797 4.470 -0.000 0.000 0.267 43 S C -2.294 172.319 174.600 0.021 0.000 1.276 43 S CA -1.064 57.141 58.200 0.008 0.000 0.998 43 S CB 0.381 63.583 63.200 0.005 0.000 0.953 43 S HN 0.289 nan 8.310 nan 0.000 0.547 44 P HA 0.276 nan 4.420 nan 0.000 0.271 44 P C -0.654 176.749 177.300 0.171 0.000 1.218 44 P CA -0.249 62.893 63.100 0.069 0.000 0.780 44 P CB 0.449 32.100 31.700 -0.083 0.000 0.901 45 R N 2.556 123.191 120.500 0.225 0.000 2.561 45 R HA 0.462 4.802 4.340 -0.000 0.000 0.297 45 R C -1.160 175.193 176.300 0.089 0.000 0.969 45 R CA -1.040 55.148 56.100 0.147 0.000 0.879 45 R CB 0.712 31.026 30.300 0.023 0.000 1.178 45 R HN 0.322 nan 8.270 nan 0.000 0.445 46 L N 5.728 126.917 121.223 -0.058 0.000 2.410 46 L HA 0.178 4.518 4.340 -0.000 0.000 0.273 46 L C -0.196 176.523 176.870 -0.251 0.000 1.144 46 L CA 0.550 55.131 54.840 -0.433 0.000 0.863 46 L CB 0.815 42.646 42.059 -0.379 0.000 1.140 46 L HN 0.862 nan 8.230 nan 0.000 0.463 47 L N 5.191 126.266 121.223 -0.248 0.000 2.445 47 L HA 0.322 4.662 4.340 -0.000 0.000 0.207 47 L C -0.043 176.780 176.870 -0.079 0.000 1.053 47 L CA 0.038 54.759 54.840 -0.198 0.000 0.841 47 L CB 0.200 42.075 42.059 -0.306 0.000 1.074 47 L HN 0.442 nan 8.230 nan 0.000 0.479 48 I N 1.007 121.576 120.570 -0.003 0.000 2.619 48 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 48 I C -0.758 175.414 176.117 0.091 0.000 1.100 48 I CA -0.437 60.917 61.300 0.091 0.000 1.043 48 I CB 2.080 40.199 38.000 0.199 0.000 1.239 48 I HN 0.155 nan 8.210 nan 0.000 0.420 49 K N 4.013 124.474 120.400 0.102 0.000 2.328 49 K HA 0.540 4.860 4.320 -0.000 0.000 0.246 49 K C -1.171 175.542 176.600 0.188 0.000 0.955 49 K CA -0.675 55.691 56.287 0.131 0.000 0.817 49 K CB 1.572 34.083 32.500 0.017 0.000 1.208 49 K HN 0.348 nan 8.250 nan 0.000 0.432 50 Y N 0.877 121.284 120.300 0.178 0.000 3.001 50 Y HA -0.330 4.220 4.550 -0.000 0.000 0.199 50 Y C 1.113 177.028 175.900 0.025 0.000 1.320 50 Y CA 1.046 59.144 58.100 -0.004 0.000 0.974 50 Y CB -2.442 36.065 38.460 0.078 0.000 1.291 50 Y HN 1.073 nan 8.280 nan 0.000 0.465 51 A N -1.255 121.608 122.820 0.072 0.000 2.621 51 A HA -0.405 3.915 4.320 -0.000 0.000 0.235 51 A C 1.725 179.479 177.584 0.283 0.000 0.477 51 A CA 3.102 55.285 52.037 0.243 0.000 1.115 51 A CB -1.981 17.239 19.000 0.366 0.000 1.400 51 A HN 1.774 nan 8.150 nan 0.000 0.691 52 S N -1.729 114.103 115.700 0.221 0.000 2.800 52 S HA 0.352 4.822 4.470 -0.000 0.000 0.266 52 S C 0.025 174.711 174.600 0.142 0.000 1.029 52 S CA 0.428 58.731 58.200 0.172 0.000 1.302 52 S CB -0.007 63.277 63.200 0.139 0.000 1.212 52 S HN 0.745 nan 8.310 nan 0.000 0.683 53 Q N 2.923 122.822 119.800 0.166 0.000 2.304 53 Q HA 0.472 4.812 4.340 -0.000 0.000 0.260 53 Q C -0.171 175.898 176.000 0.115 0.000 0.965 53 Q CA -0.186 55.701 55.803 0.141 0.000 0.898 53 Q CB 1.079 29.928 28.738 0.183 0.000 1.196 53 Q HN 0.585 nan 8.270 nan 0.000 0.402 54 S N 2.372 118.124 115.700 0.088 0.000 2.610 54 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 54 S C 0.067 174.702 174.600 0.059 0.000 1.274 54 S CA -0.822 57.421 58.200 0.072 0.000 1.023 54 S CB 0.935 64.174 63.200 0.066 0.000 0.962 54 S HN 0.431 nan 8.310 nan 0.000 0.523 55 I N 1.964 122.561 120.570 0.044 0.000 2.339 55 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 55 I C 0.724 176.860 176.117 0.032 0.000 0.994 55 I CA -0.436 60.881 61.300 0.029 0.000 1.191 55 I CB 1.083 39.085 38.000 0.003 0.000 1.343 55 I HN 0.798 nan 8.210 nan 0.000 0.458 56 S N 4.424 120.142 115.700 0.031 0.000 2.546 56 S HA 0.315 4.785 4.470 -0.000 0.000 0.290 56 S C 1.152 175.770 174.600 0.029 0.000 1.262 56 S CA 1.086 59.304 58.200 0.031 0.000 1.083 56 S CB -0.094 63.122 63.200 0.027 0.000 0.859 56 S HN 1.123 nan 8.310 nan 0.000 0.495 57 G N 4.159 112.980 108.800 0.035 0.000 2.218 57 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 57 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 57 G C -0.007 174.921 174.900 0.046 0.000 0.994 57 G CA -0.122 45.000 45.100 0.036 0.000 0.637 57 G HN 0.640 nan 8.290 nan 0.000 0.505 58 I N 2.172 122.775 120.570 0.054 0.000 2.353 58 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 58 I C -1.732 174.473 176.117 0.148 0.000 0.992 58 I CA -2.677 58.671 61.300 0.079 0.000 1.268 58 I CB 0.639 38.663 38.000 0.039 0.000 1.387 58 I HN -0.134 nan 8.210 nan 0.000 0.478 59 P HA -0.016 nan 4.420 nan 0.000 0.264 59 P C 0.934 178.339 177.300 0.175 0.000 1.179 59 P CA 0.187 63.405 63.100 0.196 0.000 0.763 59 P CB 0.489 32.331 31.700 0.237 0.000 0.806 60 S N 3.346 119.086 115.700 0.066 0.000 2.474 60 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 60 S C 1.486 176.070 174.600 -0.027 0.000 0.997 60 S CA 0.584 58.804 58.200 0.034 0.000 0.949 60 S CB -0.617 62.589 63.200 0.009 0.000 0.766 60 S HN 0.566 nan 8.310 nan 0.000 0.517 61 R N -0.177 120.244 120.500 -0.132 0.000 2.237 61 R HA 0.103 4.443 4.340 -0.000 0.000 0.219 61 R C -0.421 175.670 176.300 -0.348 0.000 1.080 61 R CA 0.423 56.354 56.100 -0.282 0.000 0.995 61 R CB -0.641 29.406 30.300 -0.421 0.000 0.875 61 R HN 0.408 nan 8.270 nan 0.000 0.462 62 F N 2.023 121.940 119.950 -0.055 0.000 2.404 62 F HA 0.320 4.846 4.527 -0.000 0.000 0.345 62 F C 0.532 176.290 175.800 -0.070 0.000 1.110 62 F CA -0.340 57.615 58.000 -0.075 0.000 1.130 62 F CB 1.601 40.577 39.000 -0.040 0.000 1.129 62 F HN 0.089 nan 8.300 nan 0.000 0.500 63 S N 1.302 117.049 115.700 0.077 0.000 2.570 63 S HA 0.922 5.392 4.470 -0.000 0.000 0.270 63 S C -0.794 173.787 174.600 -0.031 0.000 1.149 63 S CA -0.775 57.442 58.200 0.029 0.000 0.837 63 S CB 1.725 64.927 63.200 0.003 0.000 1.124 63 S HN 0.949 nan 8.310 nan 0.000 0.465 64 G N 0.286 109.098 108.800 0.020 0.000 2.563 64 G HA2 0.762 4.722 3.960 -0.000 0.000 0.302 64 G HA3 0.762 4.722 3.960 -0.000 0.000 0.302 64 G C -0.756 174.213 174.900 0.115 0.000 1.301 64 G CA -0.400 44.728 45.100 0.046 0.000 0.965 64 G HN 1.621 nan 8.290 nan 0.000 0.480 65 S N -0.808 114.985 115.700 0.155 0.000 2.671 65 S HA 0.965 5.435 4.470 -0.000 0.000 0.277 65 S C 0.026 174.727 174.600 0.170 0.000 1.165 65 S CA -0.008 58.272 58.200 0.132 0.000 0.822 65 S CB 1.674 64.907 63.200 0.055 0.000 1.150 65 S HN 2.671 nan 8.310 nan 0.000 0.479 66 G N -0.056 108.776 108.800 0.052 0.000 2.479 66 G HA2 0.451 4.411 3.960 -0.000 0.000 0.686 66 G HA3 0.451 4.411 3.960 -0.000 0.000 0.686 66 G C -0.561 174.203 174.900 -0.226 0.000 1.295 66 G CA 0.026 45.041 45.100 -0.143 0.000 0.922 66 G HN 2.443 nan 8.290 nan 0.000 0.582 67 S N -1.370 113.968 115.700 -0.603 0.000 2.597 67 S HA 0.919 5.389 4.470 -0.000 0.000 0.274 67 S C 1.035 175.352 174.600 -0.472 0.000 1.132 67 S CA 0.705 58.684 58.200 -0.367 0.000 0.835 67 S CB 1.238 64.387 63.200 -0.085 0.000 1.092 67 S HN 3.146 nan 8.310 nan 0.000 0.457 68 G N 1.606 110.348 108.800 -0.097 0.000 3.487 68 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.295 68 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.295 68 G C 0.844 175.787 174.900 0.071 0.000 1.454 68 G CA 1.414 46.503 45.100 -0.019 0.000 1.039 68 G HN 2.323 nan 8.290 nan 0.000 0.624 69 T N -2.309 112.200 114.554 -0.075 0.000 3.016 69 T HA 0.476 4.826 4.350 -0.000 0.000 0.271 69 T C -0.001 174.704 174.700 0.007 0.000 0.968 69 T CA 1.190 63.344 62.100 0.091 0.000 0.891 69 T CB 0.934 69.833 68.868 0.051 0.000 1.149 69 T HN 0.649 nan 8.240 nan 0.000 0.524 70 D N 0.371 120.551 120.400 -0.368 0.000 2.408 70 D HA 0.601 5.241 4.640 -0.000 0.000 0.243 70 D C -1.377 174.557 176.300 -0.610 0.000 1.075 70 D CA -0.569 53.269 54.000 -0.269 0.000 0.832 70 D CB 0.852 41.548 40.800 -0.172 0.000 1.162 70 D HN 0.160 nan 8.370 nan 0.000 0.515 71 F N 1.076 121.095 119.950 0.116 0.000 2.588 71 F HA 0.602 5.129 4.527 0.000 0.000 0.314 71 F C 0.135 176.126 175.800 0.318 0.000 1.069 71 F CA -0.732 57.393 58.000 0.208 0.000 0.931 71 F CB 2.667 41.791 39.000 0.208 0.000 1.260 71 F HN 0.023 nan 8.300 nan 0.000 0.465 72 T N 2.767 117.605 114.554 0.473 0.000 2.921 72 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 72 T C -1.750 172.910 174.700 -0.068 0.000 1.013 72 T CA -0.448 61.783 62.100 0.218 0.000 0.990 72 T CB 1.778 70.686 68.868 0.067 0.000 1.023 72 T HN 0.455 nan 8.240 nan 0.000 0.447 73 L N 2.964 123.836 121.223 -0.586 0.000 2.296 73 L HA 0.765 5.105 4.340 -0.000 0.000 0.286 73 L C -0.496 176.084 176.870 -0.483 0.000 1.023 73 L CA 0.126 54.391 54.840 -0.958 0.000 0.812 73 L CB 1.354 42.286 42.059 -1.878 0.000 1.223 73 L HN 0.587 nan 8.230 nan 0.000 0.421 74 S N 5.817 121.336 115.700 -0.301 0.000 2.503 74 S HA 0.708 5.178 4.470 -0.000 0.000 0.301 74 S C -0.515 173.969 174.600 -0.194 0.000 1.087 74 S CA -0.425 57.648 58.200 -0.211 0.000 1.042 74 S CB 1.284 64.400 63.200 -0.139 0.000 1.043 74 S HN 0.516 nan 8.310 nan 0.000 0.489 75 I N 3.101 123.529 120.570 -0.238 0.000 2.448 75 I HA 0.275 4.445 4.170 -0.000 0.000 0.281 75 I C -0.403 175.546 176.117 -0.279 0.000 1.027 75 I CA -0.718 60.383 61.300 -0.332 0.000 1.111 75 I CB 1.423 39.186 38.000 -0.396 0.000 1.236 75 I HN 0.523 nan 8.210 nan 0.000 0.452 76 N N 5.063 123.606 118.700 -0.261 0.000 2.399 76 N HA 0.107 4.847 4.740 -0.000 0.000 0.259 76 N C -0.397 174.994 175.510 -0.198 0.000 1.160 76 N CA 0.387 53.324 53.050 -0.188 0.000 0.946 76 N CB 0.479 38.878 38.487 -0.147 0.000 1.156 76 N HN 0.565 nan 8.380 nan 0.000 0.489 77 S N 1.054 116.658 115.700 -0.160 0.000 3.551 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.547 77 S C -0.120 174.370 174.600 -0.183 0.000 0.699 77 S CA 0.079 58.197 58.200 -0.136 0.000 1.399 77 S CB -1.390 61.747 63.200 -0.105 0.000 0.922 77 S HN 0.501 nan 8.310 nan 0.000 0.818 78 V N 3.783 123.583 119.914 -0.189 0.000 2.763 78 V HA 0.118 4.238 4.120 -0.000 0.000 0.306 78 V C 0.896 176.899 176.094 -0.152 0.000 1.059 78 V CA 0.349 62.501 62.300 -0.246 0.000 1.138 78 V CB 0.678 32.323 31.823 -0.296 0.000 0.940 78 V HN 0.624 nan 8.190 nan 0.000 0.489 79 E N 1.683 121.793 120.200 -0.150 0.000 2.235 79 E HA 0.246 4.596 4.350 -0.000 0.000 0.265 79 E C 1.021 177.664 176.600 0.072 0.000 0.940 79 E CA -0.430 55.954 56.400 -0.027 0.000 0.819 79 E CB 1.523 31.205 29.700 -0.030 0.000 1.206 79 E HN 0.657 nan 8.360 nan 0.000 0.409 80 T N 0.753 115.407 114.554 0.167 0.000 2.760 80 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 80 T C 1.132 176.005 174.700 0.288 0.000 1.047 80 T CA 2.043 64.312 62.100 0.282 0.000 1.139 80 T CB 0.088 69.046 68.868 0.149 0.000 0.855 80 T HN 0.472 nan 8.240 nan 0.000 0.471 81 E N -0.043 120.257 120.200 0.166 0.000 2.489 81 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 81 E C 0.529 177.222 176.600 0.154 0.000 1.057 81 E CA 0.346 56.839 56.400 0.154 0.000 0.866 81 E CB -0.077 29.689 29.700 0.111 0.000 0.916 81 E HN 0.499 nan 8.360 nan 0.000 0.500 82 D N 0.444 120.900 120.400 0.093 0.000 2.339 82 D HA 0.100 4.739 4.640 -0.000 0.000 0.217 82 D C -0.359 175.930 176.300 -0.018 0.000 1.050 82 D CA 0.032 54.070 54.000 0.064 0.000 0.856 82 D CB -0.230 40.542 40.800 -0.047 0.000 0.922 82 D HN 0.119 nan 8.370 nan 0.000 0.518 83 F N 0.800 120.853 119.950 0.171 0.000 2.412 83 F HA 0.502 5.029 4.527 -0.000 0.000 0.348 83 F C 1.537 177.415 175.800 0.130 0.000 1.102 83 F CA 0.320 58.420 58.000 0.166 0.000 1.196 83 F CB 1.423 40.482 39.000 0.098 0.000 1.144 83 F HN -0.041 nan 8.300 nan 0.000 0.541 84 G N 2.408 111.387 108.800 0.299 0.000 2.368 84 G HA2 0.197 4.157 3.960 -0.000 0.000 0.269 84 G HA3 0.197 4.157 3.960 -0.000 0.000 0.269 84 G C -1.555 173.394 174.900 0.083 0.000 1.291 84 G CA -1.142 44.038 45.100 0.133 0.000 0.903 84 G HN 0.224 nan 8.290 nan 0.000 0.483 85 M N 0.097 119.648 119.600 -0.081 0.000 2.314 85 M HA 0.623 5.103 4.480 -0.000 0.000 0.342 85 M C -1.296 174.758 176.300 -0.410 0.000 1.171 85 M CA -0.439 54.742 55.300 -0.199 0.000 1.098 85 M CB 0.942 33.379 32.600 -0.271 0.000 1.559 85 M HN 0.497 nan 8.290 nan 0.000 0.459 86 Y N 1.710 121.833 120.300 -0.295 0.000 2.373 86 Y HA 0.564 5.114 4.550 -0.000 0.000 0.336 86 Y C -0.989 174.841 175.900 -0.117 0.000 0.979 86 Y CA -0.511 57.560 58.100 -0.048 0.000 1.080 86 Y CB 1.522 40.028 38.460 0.076 0.000 1.190 86 Y HN 0.464 nan 8.280 nan 0.000 0.446 87 F N 1.929 122.124 119.950 0.408 0.000 2.577 87 F HA 0.701 5.227 4.527 -0.000 0.000 0.318 87 F C -0.119 175.837 175.800 0.260 0.000 1.065 87 F CA -1.227 56.963 58.000 0.316 0.000 0.929 87 F CB 1.402 40.547 39.000 0.242 0.000 1.237 87 F HN 0.509 nan 8.300 nan 0.000 0.468 88 c N 0.891 119.584 118.600 0.155 0.000 2.454 88 c HA 0.844 5.414 4.570 -0.000 0.000 0.336 88 c C -0.777 173.217 174.090 -0.161 0.000 1.189 88 c CA -0.633 55.466 56.329 -0.384 0.000 1.877 88 c CB 1.444 43.345 42.510 -1.015 0.000 2.348 88 c HN 0.890 nan 8.230 nan 0.000 0.508 89 Q N 1.499 121.110 119.800 -0.315 0.000 2.315 89 Q HA 0.511 4.851 4.340 -0.000 0.000 0.273 89 Q C -1.532 174.189 176.000 -0.465 0.000 1.053 89 Q CA -0.066 55.462 55.803 -0.457 0.000 0.817 89 Q CB 2.378 30.759 28.738 -0.595 0.000 1.326 89 Q HN 0.968 nan 8.270 nan 0.000 0.423 90 Q N 0.633 120.163 119.800 -0.450 0.000 2.274 90 Q HA 0.539 4.879 4.340 -0.000 0.000 0.260 90 Q C -0.531 175.250 176.000 -0.365 0.000 0.974 90 Q CA -0.435 55.123 55.803 -0.409 0.000 0.876 90 Q CB 1.886 30.437 28.738 -0.312 0.000 1.297 90 Q HN 0.519 nan 8.270 nan 0.000 0.446 91 S N 0.780 116.272 115.700 -0.347 0.000 2.855 91 S HA 0.158 4.628 4.470 -0.000 0.000 0.249 91 S C 0.349 174.916 174.600 -0.054 0.000 1.033 91 S CA -0.391 57.518 58.200 -0.484 0.000 1.038 91 S CB -0.240 62.609 63.200 -0.585 0.000 0.960 91 S HN 0.714 nan 8.310 nan 0.000 0.548 92 N N 1.944 120.640 118.700 -0.006 0.000 2.300 92 N HA 0.053 4.793 4.740 -0.000 0.000 0.179 92 N C -0.357 175.241 175.510 0.147 0.000 1.016 92 N CA 0.726 53.820 53.050 0.072 0.000 0.876 92 N CB 0.327 38.830 38.487 0.027 0.000 0.979 92 N HN 0.435 nan 8.380 nan 0.000 0.432 93 S N -0.752 115.056 115.700 0.180 0.000 2.546 93 S HA 0.255 4.724 4.470 -0.000 0.000 0.274 93 S C -1.412 173.359 174.600 0.286 0.000 1.121 93 S CA -0.775 57.549 58.200 0.206 0.000 0.887 93 S CB 1.933 65.197 63.200 0.107 0.000 1.094 93 S HN 0.235 nan 8.310 nan 0.000 0.474 94 W N 5.247 126.584 121.300 0.063 0.000 2.365 94 W HA 0.403 5.063 4.660 -0.000 0.000 0.316 94 W C -2.489 174.012 176.519 -0.031 0.000 1.164 94 W CA -1.779 55.540 57.345 -0.044 0.000 1.204 94 W CB 0.764 30.147 29.460 -0.129 0.000 1.213 94 W HN 0.471 nan 8.180 nan 0.000 0.539 95 P HA 0.128 nan 4.420 nan 0.000 0.278 95 P C -0.993 175.918 177.300 -0.647 0.000 1.238 95 P CA 0.062 62.277 63.100 -1.474 0.000 0.794 95 P CB 1.068 32.074 31.700 -1.157 0.000 0.955 96 Y N 0.793 120.649 120.300 -0.739 0.000 2.480 96 Y HA 0.222 4.772 4.550 -0.000 0.000 0.338 96 Y C 1.515 177.165 175.900 -0.417 0.000 1.220 96 Y CA -0.202 57.672 58.100 -0.377 0.000 1.430 96 Y CB 0.800 39.112 38.460 -0.246 0.000 1.311 96 Y HN 0.426 nan 8.280 nan 0.000 0.575 97 T N -0.565 113.848 114.554 -0.234 0.000 2.883 97 T HA 0.627 4.977 4.350 -0.000 0.000 0.301 97 T C -1.159 173.328 174.700 -0.355 0.000 1.158 97 T CA -0.972 60.999 62.100 -0.215 0.000 1.007 97 T CB 1.443 70.238 68.868 -0.121 0.000 1.186 97 T HN 0.292 nan 8.240 nan 0.000 0.499 98 F N 0.284 120.177 119.950 -0.095 0.000 2.507 98 F HA 0.719 5.246 4.527 -0.000 0.000 0.327 98 F C 1.199 176.985 175.800 -0.024 0.000 1.068 98 F CA -0.582 57.369 58.000 -0.082 0.000 0.965 98 F CB 1.695 40.608 39.000 -0.144 0.000 1.192 98 F HN 1.024 nan 8.300 nan 0.000 0.476 99 G N 0.078 109.009 108.800 0.218 0.000 2.616 99 G HA2 0.384 4.344 3.960 -0.000 0.000 0.268 99 G HA3 0.384 4.344 3.960 -0.000 0.000 0.268 99 G C 0.962 176.033 174.900 0.286 0.000 1.213 99 G CA -0.285 44.920 45.100 0.175 0.000 0.926 99 G HN 0.933 nan 8.290 nan 0.000 0.523 100 G N -1.278 107.646 108.800 0.207 0.000 2.598 100 G HA2 0.450 4.410 3.960 -0.000 0.000 0.215 100 G HA3 0.450 4.410 3.960 -0.000 0.000 0.215 100 G C 1.036 176.084 174.900 0.248 0.000 1.131 100 G CA 0.984 46.214 45.100 0.216 0.000 0.785 100 G HN 1.984 nan 8.290 nan 0.000 0.539 101 G N -1.879 107.037 108.800 0.193 0.000 2.705 101 G HA2 0.102 4.062 3.960 -0.000 0.000 0.686 101 G HA3 0.102 4.062 3.960 -0.000 0.000 0.686 101 G C -0.544 174.300 174.900 -0.092 0.000 1.285 101 G CA -0.321 44.683 45.100 -0.161 0.000 0.800 101 G HN 0.596 nan 8.290 nan 0.000 0.611 102 T N 1.227 115.726 114.554 -0.093 0.000 2.848 102 T HA 0.558 4.908 4.350 -0.000 0.000 0.285 102 T C 0.150 174.863 174.700 0.021 0.000 0.995 102 T CA -0.536 61.570 62.100 0.011 0.000 0.970 102 T CB 1.651 70.568 68.868 0.081 0.000 0.976 102 T HN 0.735 nan 8.240 nan 0.000 0.441 103 K N 3.462 123.882 120.400 0.033 0.000 2.248 103 K HA 0.475 4.795 4.320 -0.000 0.000 0.281 103 K C -0.799 175.892 176.600 0.151 0.000 1.054 103 K CA -0.519 55.819 56.287 0.084 0.000 0.903 103 K CB 0.454 32.990 32.500 0.060 0.000 1.077 103 K HN 0.485 nan 8.250 nan 0.000 0.474 104 L N 4.923 126.290 121.223 0.240 0.000 2.255 104 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 104 L C -0.636 176.528 176.870 0.489 0.000 1.046 104 L CA -0.094 54.904 54.840 0.264 0.000 0.816 104 L CB 0.636 42.806 42.059 0.184 0.000 1.197 104 L HN 0.801 nan 8.230 nan 0.000 0.427 105 E N 4.326 124.810 120.200 0.473 0.000 2.281 105 E HA 0.456 4.806 4.350 -0.000 0.000 0.262 105 E C -0.861 175.874 176.600 0.226 0.000 0.933 105 E CA -1.022 55.621 56.400 0.405 0.000 0.809 105 E CB 2.761 32.649 29.700 0.314 0.000 1.242 105 E HN 0.475 nan 8.360 nan 0.000 0.418 106 I N 1.976 122.378 120.570 -0.281 0.000 2.416 106 I HA 0.084 4.254 4.170 -0.000 0.000 0.288 106 I C 0.196 176.249 176.117 -0.107 0.000 1.051 106 I CA -0.318 60.682 61.300 -0.501 0.000 1.375 106 I CB 0.424 37.987 38.000 -0.728 0.000 1.407 106 I HN 0.218 nan 8.210 nan 0.000 0.516 107 K N 7.733 128.100 120.400 -0.054 0.000 2.205 107 K HA 0.501 4.821 4.320 -0.000 0.000 0.279 107 K C -0.504 175.947 176.600 -0.249 0.000 1.027 107 K CA -0.215 56.061 56.287 -0.019 0.000 0.932 107 K CB 0.799 33.340 32.500 0.068 0.000 1.032 107 K HN 0.724 nan 8.250 nan 0.000 0.466 108 R N 1.674 121.868 120.500 -0.510 0.000 2.762 108 R HA 0.711 5.050 4.340 -0.000 0.000 0.271 108 R C -1.293 174.765 176.300 -0.403 0.000 1.038 108 R CA -1.077 54.728 56.100 -0.491 0.000 0.906 108 R CB 0.387 30.328 30.300 -0.598 0.000 1.259 108 R HN 0.478 nan 8.270 nan 0.000 0.457 109 A N 1.091 123.785 122.820 -0.210 0.000 2.462 109 A HA 0.229 4.548 4.320 -0.000 0.000 0.243 109 A C -0.622 177.009 177.584 0.079 0.000 1.076 109 A CA -0.131 51.884 52.037 -0.037 0.000 0.773 109 A CB -0.173 18.816 19.000 -0.018 0.000 1.010 109 A HN 0.620 nan 8.150 nan 0.000 0.493 110 D N 0.544 121.080 120.400 0.227 0.000 2.472 110 D HA 0.437 5.077 4.640 -0.000 0.000 0.237 110 D C 0.144 176.606 176.300 0.270 0.000 1.141 110 D CA 1.580 55.799 54.000 0.364 0.000 0.875 110 D CB 0.838 41.802 40.800 0.272 0.000 1.192 110 D HN 0.779 nan 8.370 nan 0.000 0.450 111 A N 1.044 124.062 122.820 0.330 0.000 2.459 111 A HA 0.680 5.000 4.320 -0.000 0.000 0.296 111 A C -0.448 177.237 177.584 0.168 0.000 1.039 111 A CA -0.676 51.487 52.037 0.211 0.000 0.698 111 A CB 1.377 20.479 19.000 0.170 0.000 1.261 111 A HN 0.560 nan 8.150 nan 0.000 0.405 112 A N 3.770 126.647 122.820 0.095 0.000 2.407 112 A HA 0.685 5.005 4.320 -0.000 0.000 0.248 112 A C -2.179 175.401 177.584 -0.006 0.000 1.082 112 A CA -1.096 50.936 52.037 -0.008 0.000 0.785 112 A CB -0.332 18.685 19.000 0.029 0.000 1.020 112 A HN 0.602 nan 8.150 nan 0.000 0.489 113 P HA 0.202 nan 4.420 nan 0.000 0.278 113 P C -0.567 176.762 177.300 0.047 0.000 1.238 113 P CA -0.024 63.106 63.100 0.049 0.000 0.794 113 P CB 0.805 32.398 31.700 -0.178 0.000 0.955 114 T N 2.198 116.816 114.554 0.106 0.000 2.727 114 T HA 0.281 4.631 4.350 -0.000 0.000 0.298 114 T C 0.229 174.986 174.700 0.095 0.000 0.942 114 T CA -0.249 61.898 62.100 0.079 0.000 0.997 114 T CB 0.089 69.007 68.868 0.082 0.000 0.917 114 T HN 0.093 nan 8.240 nan 0.000 0.487 115 V N 3.537 123.482 119.914 0.051 0.000 2.481 115 V HA 0.631 4.751 4.120 -0.000 0.000 0.286 115 V C 0.174 176.294 176.094 0.044 0.000 1.042 115 V CA -0.630 61.697 62.300 0.046 0.000 0.928 115 V CB 1.733 33.539 31.823 -0.028 0.000 0.986 115 V HN 0.899 nan 8.190 nan 0.000 0.462 116 S N 4.334 120.084 115.700 0.083 0.000 2.575 116 S HA 0.654 5.124 4.470 -0.000 0.000 0.278 116 S C -0.724 173.803 174.600 -0.121 0.000 1.139 116 S CA -0.382 57.808 58.200 -0.017 0.000 0.954 116 S CB 1.875 65.179 63.200 0.173 0.000 1.054 116 S HN 0.684 nan 8.310 nan 0.000 0.483 117 I N 2.626 122.989 120.570 -0.344 0.000 2.562 117 I HA 0.721 4.891 4.170 -0.000 0.000 0.301 117 I C -1.839 173.933 176.117 -0.575 0.000 1.003 117 I CA -1.021 60.158 61.300 -0.202 0.000 1.127 117 I CB 1.016 39.043 38.000 0.045 0.000 1.304 117 I HN 0.587 nan 8.210 nan 0.000 0.446 118 F N 6.789 126.801 119.950 0.103 0.000 2.569 118 F HA 0.549 5.076 4.527 -0.000 0.000 0.312 118 F C -2.279 173.474 175.800 -0.078 0.000 1.109 118 F CA -1.749 56.238 58.000 -0.021 0.000 0.919 118 F CB 1.792 40.773 39.000 -0.032 0.000 1.211 118 F HN 0.255 nan 8.300 nan 0.000 0.446 119 P HA 0.333 nan 4.420 nan 0.000 0.279 119 P C -2.805 174.373 177.300 -0.204 0.000 1.276 119 P CA -1.880 61.012 63.100 -0.347 0.000 0.801 119 P CB 0.554 31.832 31.700 -0.704 0.000 1.127 120 P HA 0.058 nan 4.420 nan 0.000 0.271 120 P C 0.231 177.410 177.300 -0.202 0.000 1.216 120 P CA 0.244 63.147 63.100 -0.328 0.000 0.776 120 P CB 0.165 31.505 31.700 -0.600 0.000 0.881 121 S N 0.836 116.453 115.700 -0.139 0.000 2.603 121 S HA 0.132 4.602 4.470 -0.000 0.000 0.268 121 S C 1.229 175.782 174.600 -0.078 0.000 1.317 121 S CA -0.221 57.925 58.200 -0.089 0.000 1.012 121 S CB 0.500 63.659 63.200 -0.069 0.000 0.926 121 S HN 0.306 nan 8.310 nan 0.000 0.539 122 S N 1.411 117.081 115.700 -0.049 0.000 2.382 122 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 122 S C 1.700 176.280 174.600 -0.032 0.000 1.027 122 S CA 1.675 59.856 58.200 -0.031 0.000 0.991 122 S CB -0.592 62.598 63.200 -0.017 0.000 0.823 122 S HN 0.839 nan 8.310 nan 0.000 0.469 123 E N 1.403 121.582 120.200 -0.036 0.000 2.051 123 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 123 E C 2.175 178.750 176.600 -0.040 0.000 0.991 123 E CA 1.138 57.518 56.400 -0.033 0.000 0.799 123 E CB -0.256 29.424 29.700 -0.032 0.000 0.748 123 E HN 0.561 nan 8.360 nan 0.000 0.449 124 Q N 0.396 120.161 119.800 -0.058 0.000 2.084 124 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 124 Q C 2.105 178.067 176.000 -0.063 0.000 0.978 124 Q CA 1.103 56.866 55.803 -0.067 0.000 0.844 124 Q CB -0.088 28.593 28.738 -0.095 0.000 0.898 124 Q HN 0.301 nan 8.270 nan 0.000 0.426 125 L N 0.008 121.191 121.223 -0.067 0.000 2.131 125 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 125 L C 2.413 179.274 176.870 -0.014 0.000 1.092 125 L CA 1.410 56.226 54.840 -0.040 0.000 0.759 125 L CB -0.452 41.594 42.059 -0.022 0.000 0.903 125 L HN 0.268 nan 8.230 nan 0.000 0.435 126 T N -0.962 113.582 114.554 -0.016 0.000 2.867 126 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 126 T C 1.899 176.593 174.700 -0.010 0.000 1.057 126 T CA 1.545 63.640 62.100 -0.009 0.000 1.136 126 T CB -0.142 68.720 68.868 -0.010 0.000 0.874 126 T HN 0.514 nan 8.240 nan 0.000 0.466 127 S N 0.200 115.890 115.700 -0.018 0.000 2.603 127 S HA 0.359 4.828 4.470 -0.000 0.000 0.220 127 S C 1.725 176.316 174.600 -0.014 0.000 0.967 127 S CA 0.467 58.657 58.200 -0.017 0.000 0.920 127 S CB -0.180 63.007 63.200 -0.022 0.000 0.773 127 S HN 0.679 nan 8.310 nan 0.000 0.529 128 G N -0.164 108.629 108.800 -0.012 0.000 2.157 128 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.248 128 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.248 128 G C 0.291 175.184 174.900 -0.012 0.000 0.979 128 G CA -0.243 44.855 45.100 -0.004 0.000 0.650 128 G HN 1.105 nan 8.290 nan 0.000 0.529 129 G N -1.155 107.625 108.800 -0.033 0.000 2.537 129 G HA2 0.910 4.870 3.960 -0.000 0.000 0.323 129 G HA3 0.910 4.870 3.960 -0.000 0.000 0.323 129 G C -0.338 174.503 174.900 -0.099 0.000 1.207 129 G CA -0.164 44.904 45.100 -0.053 0.000 0.976 129 G HN 1.735 nan 8.290 nan 0.000 0.487 130 A N 0.323 123.062 122.820 -0.136 0.000 2.667 130 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 130 A C -0.433 176.991 177.584 -0.266 0.000 1.123 130 A CA -0.410 51.463 52.037 -0.274 0.000 0.832 130 A CB 0.791 19.602 19.000 -0.314 0.000 1.396 130 A HN 0.728 nan 8.150 nan 0.000 0.401 131 S N 0.864 116.411 115.700 -0.255 0.000 2.451 131 S HA 0.611 5.081 4.470 -0.000 0.000 0.301 131 S C -0.094 174.375 174.600 -0.217 0.000 1.116 131 S CA -0.504 57.567 58.200 -0.215 0.000 1.093 131 S CB 1.526 64.633 63.200 -0.156 0.000 1.017 131 S HN 0.667 nan 8.310 nan 0.000 0.482 132 V N 4.070 123.856 119.914 -0.214 0.000 2.398 132 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 132 V C -0.178 175.944 176.094 0.046 0.000 1.026 132 V CA -0.627 61.640 62.300 -0.055 0.000 0.868 132 V CB 1.396 33.207 31.823 -0.020 0.000 0.982 132 V HN 0.659 nan 8.190 nan 0.000 0.443 133 V N 3.739 123.758 119.914 0.175 0.000 2.581 133 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 133 V C -0.245 175.967 176.094 0.197 0.000 1.041 133 V CA -0.488 61.875 62.300 0.106 0.000 0.907 133 V CB 1.886 33.604 31.823 -0.174 0.000 0.994 133 V HN 1.000 nan 8.190 nan 0.000 0.442 134 c N 5.631 124.268 118.600 0.061 0.000 2.397 134 c HA 0.735 5.305 4.570 -0.000 0.000 0.325 134 c C -1.010 173.017 174.090 -0.104 0.000 1.201 134 c CA -0.652 55.668 56.329 -0.016 0.000 1.377 134 c CB 0.004 42.434 42.510 -0.133 0.000 2.038 134 c HN 0.681 nan 8.230 nan 0.000 0.457 135 F N 5.655 125.721 119.950 0.194 0.000 2.436 135 F HA 0.700 5.227 4.527 -0.000 0.000 0.340 135 F C -0.068 175.799 175.800 0.112 0.000 1.113 135 F CA -0.883 57.212 58.000 0.158 0.000 1.022 135 F CB 1.483 40.606 39.000 0.205 0.000 1.128 135 F HN 0.290 nan 8.300 nan 0.000 0.466 136 L N 4.934 126.357 121.223 0.334 0.000 2.366 136 L HA 0.417 4.757 4.340 -0.000 0.000 0.266 136 L C -0.643 176.491 176.870 0.440 0.000 1.010 136 L CA -0.319 54.677 54.840 0.260 0.000 0.879 136 L CB 0.484 42.602 42.059 0.098 0.000 1.228 136 L HN 0.439 nan 8.230 nan 0.000 0.439 137 N N 1.768 120.665 118.700 0.330 0.000 2.430 137 N HA 0.341 5.081 4.740 -0.000 0.000 0.298 137 N C -0.191 175.448 175.510 0.214 0.000 1.130 137 N CA -0.838 52.359 53.050 0.245 0.000 0.894 137 N CB 1.217 39.771 38.487 0.112 0.000 1.209 137 N HN 0.379 nan 8.380 nan 0.000 0.503 138 N N -0.315 118.419 118.700 0.057 0.000 2.688 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.258 138 N C -1.231 174.325 175.510 0.077 0.000 1.016 138 N CA 0.674 53.721 53.050 -0.006 0.000 0.747 138 N CB -1.513 36.982 38.487 0.013 0.000 0.895 138 N HN 0.466 nan 8.380 nan 0.000 0.543 139 F N -2.018 117.988 119.950 0.094 0.000 2.557 139 F HA 0.852 5.379 4.527 -0.000 0.000 0.336 139 F C -0.196 175.766 175.800 0.269 0.000 1.058 139 F CA -1.475 56.555 58.000 0.051 0.000 0.988 139 F CB 1.261 40.146 39.000 -0.192 0.000 1.275 139 F HN 0.018 nan 8.300 nan 0.000 0.488 140 Y N 1.740 122.277 120.300 0.395 0.000 2.474 140 Y HA 0.454 5.004 4.550 -0.000 0.000 0.326 140 Y C -2.969 173.234 175.900 0.505 0.000 1.160 140 Y CA -2.233 56.120 58.100 0.421 0.000 1.056 140 Y CB 2.289 40.885 38.460 0.227 0.000 1.330 140 Y HN 0.521 nan 8.280 nan 0.000 0.447 141 P HA 0.101 nan 4.420 nan 0.000 0.286 141 P C -0.197 177.050 177.300 -0.088 0.000 1.293 141 P CA -0.043 62.583 63.100 -0.791 0.000 0.770 141 P CB 1.273 32.584 31.700 -0.648 0.000 1.206 142 K N 0.050 120.206 120.400 -0.406 0.000 2.211 142 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 142 K C 0.052 176.649 176.600 -0.005 0.000 1.050 142 K CA 0.983 57.033 56.287 -0.396 0.000 0.945 142 K CB -1.083 30.773 32.500 -1.074 0.000 0.732 142 K HN 0.389 nan 8.250 nan 0.000 0.451 143 D N 1.337 121.679 120.400 -0.096 0.000 2.472 143 D HA 0.026 4.666 4.640 -0.000 0.000 0.248 143 D C 0.162 176.464 176.300 0.003 0.000 1.174 143 D CA 0.524 54.478 54.000 -0.077 0.000 0.883 143 D CB 0.507 41.223 40.800 -0.141 0.000 1.149 143 D HN 0.247 nan 8.370 nan 0.000 0.488 144 I N 1.337 121.924 120.570 0.028 0.000 2.785 144 I HA 0.146 4.316 4.170 -0.000 0.000 0.293 144 I C -1.729 174.402 176.117 0.025 0.000 1.446 144 I CA -0.709 60.598 61.300 0.011 0.000 1.028 144 I CB 2.327 40.244 38.000 -0.139 0.000 1.349 144 I HN 0.203 nan 8.210 nan 0.000 0.438 145 N N 6.492 125.187 118.700 -0.008 0.000 2.372 145 N HA 0.430 5.170 4.740 -0.000 0.000 0.285 145 N C -2.017 173.480 175.510 -0.022 0.000 1.008 145 N CA -0.248 52.808 53.050 0.010 0.000 0.880 145 N CB 2.542 41.027 38.487 -0.003 0.000 1.239 145 N HN 0.416 nan 8.380 nan 0.000 0.484 146 V N 3.841 123.756 119.914 0.001 0.000 2.448 146 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 146 V C -0.680 175.380 176.094 -0.057 0.000 1.025 146 V CA -0.637 61.618 62.300 -0.075 0.000 0.859 146 V CB 1.270 33.044 31.823 -0.082 0.000 0.988 146 V HN 0.675 nan 8.190 nan 0.000 0.431 147 K N 5.864 126.185 120.400 -0.131 0.000 2.345 147 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 147 K C -1.672 174.845 176.600 -0.138 0.000 0.934 147 K CA -0.641 55.610 56.287 -0.059 0.000 0.801 147 K CB 1.476 33.954 32.500 -0.036 0.000 1.137 147 K HN 0.694 nan 8.250 nan 0.000 0.424 148 W N 2.827 124.114 121.300 -0.021 0.000 2.516 148 W HA 0.436 5.095 4.660 -0.000 0.000 0.343 148 W C -0.280 176.206 176.519 -0.055 0.000 1.094 148 W CA -0.449 56.879 57.345 -0.029 0.000 1.250 148 W CB 1.520 30.974 29.460 -0.012 0.000 1.308 148 W HN 0.300 nan 8.180 nan 0.000 0.588 149 K N 3.093 123.615 120.400 0.203 0.000 2.501 149 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 149 K C -1.298 175.263 176.600 -0.066 0.000 0.934 149 K CA -0.778 55.529 56.287 0.033 0.000 0.797 149 K CB 2.245 34.727 32.500 -0.030 0.000 1.270 149 K HN 0.326 nan 8.250 nan 0.000 0.431 150 I N 2.524 122.982 120.570 -0.187 0.000 2.418 150 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 150 I C -0.530 175.383 176.117 -0.340 0.000 1.008 150 I CA -0.547 60.501 61.300 -0.421 0.000 1.104 150 I CB 1.707 39.372 38.000 -0.559 0.000 1.264 150 I HN 0.678 nan 8.210 nan 0.000 0.438 151 D N 5.351 125.559 120.400 -0.321 0.000 2.701 151 D HA -0.203 4.437 4.640 -0.000 0.000 0.235 151 D C 1.163 177.387 176.300 -0.126 0.000 1.155 151 D CA 1.708 55.600 54.000 -0.180 0.000 0.649 151 D CB -0.876 39.858 40.800 -0.110 0.000 1.050 151 D HN 1.162 nan 8.370 nan 0.000 0.425 152 G N -1.528 107.198 108.800 -0.124 0.000 2.179 152 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 152 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 152 G C 0.332 175.188 174.900 -0.073 0.000 0.977 152 G CA 0.512 45.561 45.100 -0.084 0.000 0.641 152 G HN 0.577 nan 8.290 nan 0.000 0.533 153 S N 0.195 115.840 115.700 -0.092 0.000 2.451 153 S HA 0.516 4.986 4.470 -0.000 0.000 0.301 153 S C 0.040 174.607 174.600 -0.055 0.000 1.116 153 S CA -0.547 57.611 58.200 -0.070 0.000 1.093 153 S CB 2.133 65.284 63.200 -0.081 0.000 1.017 153 S HN 0.499 nan 8.310 nan 0.000 0.482 154 E N 1.633 121.817 120.200 -0.025 0.000 2.414 154 E HA 0.107 4.457 4.350 -0.000 0.000 0.263 154 E C -0.160 176.445 176.600 0.009 0.000 1.000 154 E CA -0.137 56.267 56.400 0.007 0.000 0.914 154 E CB 0.482 30.189 29.700 0.012 0.000 0.948 154 E HN 0.360 nan 8.360 nan 0.000 0.444 155 R N 3.058 123.588 120.500 0.050 0.000 2.513 155 R HA 0.163 4.503 4.340 -0.000 0.000 0.301 155 R C -0.282 176.054 176.300 0.060 0.000 0.968 155 R CA -0.088 56.029 56.100 0.027 0.000 0.872 155 R CB 1.163 31.461 30.300 -0.003 0.000 1.177 155 R HN 0.633 nan 8.270 nan 0.000 0.444 156 Q N 1.510 121.328 119.800 0.029 0.000 2.471 156 Q HA 0.316 4.656 4.340 -0.000 0.000 0.241 156 Q C -0.275 175.729 176.000 0.008 0.000 0.886 156 Q CA 0.062 55.889 55.803 0.039 0.000 0.953 156 Q CB 0.456 29.218 28.738 0.040 0.000 1.108 156 Q HN 0.550 nan 8.270 nan 0.000 0.575 157 N N 0.417 119.111 118.700 -0.010 0.000 2.492 157 N HA 0.188 4.928 4.740 -0.000 0.000 0.260 157 N C 0.700 176.177 175.510 -0.055 0.000 1.215 157 N CA 1.323 54.361 53.050 -0.021 0.000 0.923 157 N CB 1.000 39.478 38.487 -0.014 0.000 1.092 157 N HN 0.449 nan 8.380 nan 0.000 0.448 158 G N -0.371 108.395 108.800 -0.057 0.000 2.176 158 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 158 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 158 G C -0.224 174.590 174.900 -0.144 0.000 0.979 158 G CA 0.120 45.164 45.100 -0.093 0.000 0.641 158 G HN 0.477 nan 8.290 nan 0.000 0.530 159 V N 1.764 121.608 119.914 -0.116 0.000 2.407 159 V HA 0.678 4.797 4.120 -0.000 0.000 0.278 159 V C 0.549 176.621 176.094 -0.036 0.000 1.037 159 V CA -0.375 61.854 62.300 -0.119 0.000 0.900 159 V CB 1.574 33.375 31.823 -0.037 0.000 0.983 159 V HN 0.301 nan 8.190 nan 0.000 0.459 160 L N 5.346 126.540 121.223 -0.048 0.000 2.385 160 L HA 0.620 4.960 4.340 -0.000 0.000 0.273 160 L C -0.491 176.337 176.870 -0.069 0.000 0.990 160 L CA -0.531 54.290 54.840 -0.031 0.000 0.821 160 L CB 2.144 44.181 42.059 -0.036 0.000 1.279 160 L HN 0.579 nan 8.230 nan 0.000 0.412 161 N N 1.148 119.764 118.700 -0.140 0.000 2.335 161 N HA 0.504 5.244 4.740 -0.000 0.000 0.304 161 N C -1.165 174.015 175.510 -0.549 0.000 1.135 161 N CA -0.415 52.378 53.050 -0.430 0.000 0.817 161 N CB 2.409 40.456 38.487 -0.732 0.000 1.294 161 N HN 0.406 nan 8.380 nan 0.000 0.497 162 S N 0.565 115.890 115.700 -0.624 0.000 2.547 162 S HA 0.651 5.121 4.470 -0.000 0.000 0.281 162 S C -1.722 172.663 174.600 -0.358 0.000 1.118 162 S CA -0.712 57.303 58.200 -0.308 0.000 0.947 162 S CB 0.773 63.936 63.200 -0.061 0.000 1.053 162 S HN 0.397 nan 8.310 nan 0.000 0.482 163 W N 2.876 124.261 121.300 0.142 0.000 2.819 163 W HA 0.369 5.029 4.660 -0.000 0.000 0.337 163 W C 0.235 176.835 176.519 0.135 0.000 1.077 163 W CA -0.758 56.681 57.345 0.157 0.000 1.226 163 W CB 1.653 31.202 29.460 0.149 0.000 1.419 163 W HN 0.755 nan 8.180 nan 0.000 0.502 164 T N -1.300 113.456 114.554 0.337 0.000 2.902 164 T HA 0.284 4.634 4.350 -0.000 0.000 0.280 164 T C 0.001 174.841 174.700 0.233 0.000 0.992 164 T CA -0.620 61.607 62.100 0.213 0.000 1.015 164 T CB 1.871 70.808 68.868 0.115 0.000 1.044 164 T HN 0.180 nan 8.240 nan 0.000 0.520 165 D N 0.628 121.111 120.400 0.138 0.000 2.377 165 D HA 0.104 4.743 4.640 -0.000 0.000 0.245 165 D C 0.378 176.672 176.300 -0.009 0.000 1.196 165 D CA -0.259 53.813 54.000 0.121 0.000 0.962 165 D CB 0.615 41.440 40.800 0.040 0.000 1.127 165 D HN 0.697 nan 8.370 nan 0.000 0.471 166 Q N 1.041 120.773 119.800 -0.114 0.000 2.269 166 Q HA -0.101 4.239 4.340 -0.000 0.000 0.300 166 Q C -0.257 175.532 176.000 -0.351 0.000 1.070 166 Q CA 0.129 55.566 55.803 -0.611 0.000 0.957 166 Q CB 0.461 28.885 28.738 -0.524 0.000 1.131 166 Q HN 0.239 nan 8.270 nan 0.000 0.377 167 D N 2.464 122.637 120.400 -0.379 0.000 2.472 167 D HA -0.044 4.596 4.640 -0.000 0.000 0.248 167 D C 0.183 176.370 176.300 -0.189 0.000 1.174 167 D CA 0.308 54.171 54.000 -0.228 0.000 0.883 167 D CB 0.978 41.650 40.800 -0.214 0.000 1.149 167 D HN 0.627 nan 8.370 nan 0.000 0.488 168 S N 3.632 119.253 115.700 -0.132 0.000 2.399 168 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 168 S C 1.645 176.185 174.600 -0.100 0.000 1.022 168 S CA 1.007 59.143 58.200 -0.106 0.000 0.983 168 S CB 0.208 63.367 63.200 -0.069 0.000 0.803 168 S HN 0.541 nan 8.310 nan 0.000 0.480 169 K N 0.955 121.297 120.400 -0.097 0.000 2.098 169 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 169 K C 0.980 177.521 176.600 -0.098 0.000 1.051 169 K CA 1.429 57.666 56.287 -0.084 0.000 0.957 169 K CB -0.015 32.443 32.500 -0.069 0.000 0.738 169 K HN 0.425 nan 8.250 nan 0.000 0.447 170 D N -1.849 118.477 120.400 -0.123 0.000 2.539 170 D HA 0.090 4.730 4.640 -0.000 0.000 0.232 170 D C -0.251 175.939 176.300 -0.182 0.000 1.256 170 D CA -0.198 53.724 54.000 -0.131 0.000 0.810 170 D CB 0.571 41.309 40.800 -0.102 0.000 1.090 170 D HN -0.131 nan 8.370 nan 0.000 0.519 171 S N -0.617 114.949 115.700 -0.224 0.000 3.476 171 S HA -0.188 4.282 4.470 -0.000 0.000 0.309 171 S C 0.673 175.081 174.600 -0.321 0.000 1.222 171 S CA 1.201 59.222 58.200 -0.299 0.000 0.922 171 S CB -2.323 60.691 63.200 -0.309 0.000 1.023 171 S HN 0.879 nan 8.310 nan 0.000 0.591 172 T N -1.584 112.803 114.554 -0.278 0.000 2.880 172 T HA 0.746 5.096 4.350 -0.000 0.000 0.279 172 T C -0.297 174.110 174.700 -0.489 0.000 0.990 172 T CA -0.529 61.451 62.100 -0.202 0.000 0.938 172 T CB 0.888 69.693 68.868 -0.106 0.000 1.206 172 T HN 0.171 nan 8.240 nan 0.000 0.573 173 Y N -1.037 119.042 120.300 -0.368 0.000 2.536 173 Y HA 0.658 5.208 4.550 -0.000 0.000 0.347 173 Y C 0.286 175.691 175.900 -0.826 0.000 1.000 173 Y CA -0.815 56.968 58.100 -0.529 0.000 1.051 173 Y CB 2.795 40.910 38.460 -0.574 0.000 1.259 173 Y HN 0.782 nan 8.280 nan 0.000 0.468 174 S N 2.754 118.342 115.700 -0.186 0.000 2.595 174 S HA 0.751 5.221 4.470 -0.000 0.000 0.281 174 S C -1.362 173.410 174.600 0.286 0.000 1.117 174 S CA -0.884 57.332 58.200 0.027 0.000 0.873 174 S CB 2.038 65.263 63.200 0.042 0.000 1.108 174 S HN 0.659 nan 8.310 nan 0.000 0.477 175 M N 1.742 121.578 119.600 0.393 0.000 2.470 175 M HA 0.601 5.081 4.480 -0.000 0.000 0.285 175 M C -1.735 174.682 176.300 0.196 0.000 1.213 175 M CA -0.318 55.123 55.300 0.235 0.000 0.901 175 M CB 2.117 34.891 32.600 0.290 0.000 1.718 175 M HN 0.617 nan 8.290 nan 0.000 0.469 176 S N 1.810 117.536 115.700 0.043 0.000 2.502 176 S HA 0.713 5.183 4.470 -0.000 0.000 0.304 176 S C -1.506 173.049 174.600 -0.075 0.000 1.097 176 S CA -0.418 57.843 58.200 0.103 0.000 1.045 176 S CB 1.768 65.087 63.200 0.200 0.000 1.019 176 S HN 0.713 nan 8.310 nan 0.000 0.481 177 S N 3.049 118.742 115.700 -0.012 0.000 2.561 177 S HA 0.708 5.178 4.470 -0.000 0.000 0.303 177 S C -1.142 173.589 174.600 0.219 0.000 1.110 177 S CA -0.379 57.884 58.200 0.105 0.000 1.034 177 S CB 1.229 64.562 63.200 0.221 0.000 1.010 177 S HN 0.742 nan 8.310 nan 0.000 0.482 178 T N 4.879 119.480 114.554 0.078 0.000 2.841 178 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 178 T C -1.100 173.426 174.700 -0.291 0.000 0.991 178 T CA -0.447 61.612 62.100 -0.068 0.000 0.966 178 T CB 1.189 70.000 68.868 -0.096 0.000 0.962 178 T HN 0.525 nan 8.240 nan 0.000 0.438 179 L N 3.865 124.725 121.223 -0.605 0.000 2.262 179 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 179 L C -0.358 176.279 176.870 -0.388 0.000 1.035 179 L CA 0.164 54.569 54.840 -0.725 0.000 0.820 179 L CB 0.844 42.111 42.059 -1.319 0.000 1.204 179 L HN 0.573 nan 8.230 nan 0.000 0.424 180 T N 6.719 121.123 114.554 -0.250 0.000 2.771 180 T HA 0.686 5.036 4.350 -0.000 0.000 0.281 180 T C -0.165 174.473 174.700 -0.105 0.000 0.982 180 T CA -0.271 61.733 62.100 -0.161 0.000 0.978 180 T CB 0.762 69.559 68.868 -0.117 0.000 0.930 180 T HN 0.496 nan 8.240 nan 0.000 0.447 181 L N 1.731 122.912 121.223 -0.070 0.000 2.250 181 L HA 0.691 5.031 4.340 -0.000 0.000 0.252 181 L C 0.742 177.618 176.870 0.009 0.000 1.054 181 L CA -1.393 53.449 54.840 0.004 0.000 0.856 181 L CB 1.933 44.049 42.059 0.096 0.000 1.443 181 L HN 0.604 nan 8.230 nan 0.000 0.427 182 T N -3.486 111.096 114.554 0.047 0.000 2.874 182 T HA 0.192 4.542 4.350 -0.000 0.000 0.281 182 T C 0.747 175.496 174.700 0.081 0.000 0.994 182 T CA -0.639 61.485 62.100 0.040 0.000 1.015 182 T CB 1.641 70.533 68.868 0.040 0.000 1.028 182 T HN 0.712 nan 8.240 nan 0.000 0.523 183 K N 0.304 120.742 120.400 0.063 0.000 2.103 183 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 183 K C 1.251 177.940 176.600 0.149 0.000 1.048 183 K CA 1.916 58.268 56.287 0.109 0.000 0.930 183 K CB -0.312 32.227 32.500 0.064 0.000 0.716 183 K HN 0.602 nan 8.250 nan 0.000 0.444 184 D N 0.768 121.224 120.400 0.093 0.000 2.144 184 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 184 D C 1.715 178.060 176.300 0.076 0.000 0.978 184 D CA 1.235 55.276 54.000 0.068 0.000 0.833 184 D CB -0.021 40.802 40.800 0.039 0.000 0.961 184 D HN 0.451 nan 8.370 nan 0.000 0.470 185 E N -0.403 119.870 120.200 0.121 0.000 2.072 185 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 185 E C 1.957 178.720 176.600 0.271 0.000 0.982 185 E CA 0.485 56.986 56.400 0.168 0.000 0.803 185 E CB -0.283 29.538 29.700 0.202 0.000 0.755 185 E HN 0.302 nan 8.360 nan 0.000 0.453 186 Y N 2.467 122.870 120.300 0.171 0.000 2.128 186 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 186 Y C 1.706 177.741 175.900 0.225 0.000 1.154 186 Y CA 1.804 60.039 58.100 0.225 0.000 1.149 186 Y CB -0.029 38.468 38.460 0.061 0.000 0.976 186 Y HN -0.033 nan 8.280 nan 0.000 0.505 187 E N -0.442 119.772 120.200 0.023 0.000 2.482 187 E HA -0.092 4.257 4.350 -0.000 0.000 0.196 187 E C 1.998 178.525 176.600 -0.122 0.000 1.047 187 E CA 0.144 56.489 56.400 -0.092 0.000 0.869 187 E CB -0.049 29.659 29.700 0.013 0.000 0.836 187 E HN 0.489 nan 8.360 nan 0.000 0.520 188 R N -0.030 120.363 120.500 -0.179 0.000 2.240 188 R HA 0.056 4.396 4.340 -0.000 0.000 0.203 188 R C 0.176 176.129 176.300 -0.577 0.000 1.011 188 R CA 0.495 56.368 56.100 -0.379 0.000 1.007 188 R CB 0.244 30.247 30.300 -0.495 0.000 0.911 188 R HN 0.240 nan 8.270 nan 0.000 0.468 189 H N -2.407 116.633 119.070 -0.049 0.000 2.737 189 H HA 0.213 4.769 4.556 -0.000 0.000 0.358 189 H C 0.233 175.501 175.328 -0.099 0.000 1.187 189 H CA -0.793 55.189 56.048 -0.111 0.000 1.221 189 H CB 1.494 31.125 29.762 -0.219 0.000 1.799 189 H HN -0.205 nan 8.280 nan 0.000 0.568 190 N N -0.388 118.303 118.700 -0.014 0.000 2.684 190 N HA -0.010 4.730 4.740 -0.000 0.000 0.220 190 N C -0.373 175.115 175.510 -0.036 0.000 1.037 190 N CA 0.490 53.540 53.050 0.001 0.000 0.975 190 N CB 0.510 38.992 38.487 -0.009 0.000 1.426 190 N HN 0.498 nan 8.380 nan 0.000 0.450 191 S N -0.229 115.351 115.700 -0.201 0.000 2.457 191 S HA 0.417 4.887 4.470 -0.000 0.000 0.289 191 S C -1.202 173.081 174.600 -0.527 0.000 1.163 191 S CA -0.613 57.440 58.200 -0.245 0.000 1.078 191 S CB 0.400 63.502 63.200 -0.163 0.000 0.987 191 S HN 0.206 nan 8.310 nan 0.000 0.482 192 Y N 1.272 121.311 120.300 -0.436 0.000 2.341 192 Y HA 0.553 5.103 4.550 -0.000 0.000 0.338 192 Y C 0.472 176.193 175.900 -0.298 0.000 0.965 192 Y CA -0.605 57.274 58.100 -0.368 0.000 1.108 192 Y CB 2.466 40.582 38.460 -0.574 0.000 1.180 192 Y HN 0.707 nan 8.280 nan 0.000 0.458 193 T N 2.325 116.890 114.554 0.018 0.000 2.886 193 T HA 0.317 4.667 4.350 -0.000 0.000 0.292 193 T C -1.397 173.185 174.700 -0.197 0.000 1.012 193 T CA -0.592 61.466 62.100 -0.070 0.000 0.982 193 T CB 1.272 70.082 68.868 -0.096 0.000 1.018 193 T HN 0.729 nan 8.240 nan 0.000 0.451 194 c N 3.759 122.115 118.600 -0.406 0.000 2.281 194 c HA 0.563 5.133 4.570 -0.000 0.000 0.323 194 c C -0.186 173.649 174.090 -0.426 0.000 1.270 194 c CA -0.421 55.446 56.329 -0.770 0.000 1.559 194 c CB -0.857 41.150 42.510 -0.840 0.000 2.239 194 c HN 0.915 nan 8.230 nan 0.000 0.488 195 E N 3.688 123.663 120.200 -0.374 0.000 2.145 195 E HA 0.597 4.947 4.350 -0.000 0.000 0.270 195 E C -0.634 175.846 176.600 -0.200 0.000 0.906 195 E CA -0.207 56.060 56.400 -0.222 0.000 0.761 195 E CB 1.839 31.449 29.700 -0.150 0.000 1.116 195 E HN 0.829 nan 8.360 nan 0.000 0.408 196 A N 2.984 125.708 122.820 -0.160 0.000 2.287 196 A HA 0.490 4.810 4.320 -0.000 0.000 0.317 196 A C -0.375 177.156 177.584 -0.088 0.000 1.220 196 A CA -0.559 51.394 52.037 -0.140 0.000 0.835 196 A CB 1.147 20.047 19.000 -0.168 0.000 1.180 196 A HN 0.469 nan 8.150 nan 0.000 0.500 197 T N 3.329 117.844 114.554 -0.064 0.000 2.771 197 T HA 0.531 4.881 4.350 -0.000 0.000 0.281 197 T C -0.581 174.126 174.700 0.010 0.000 0.982 197 T CA -0.084 61.999 62.100 -0.029 0.000 0.978 197 T CB 0.331 69.178 68.868 -0.034 0.000 0.930 197 T HN 0.724 nan 8.240 nan 0.000 0.447 198 H N 1.684 120.697 119.070 -0.094 0.000 2.980 198 H HA 0.333 4.889 4.556 -0.000 0.000 0.367 198 H C 0.762 176.063 175.328 -0.046 0.000 1.206 198 H CA -0.712 55.280 56.048 -0.094 0.000 1.126 198 H CB 2.003 31.687 29.762 -0.130 0.000 1.838 198 H HN 0.582 nan 8.280 nan 0.000 0.552 199 K N 0.735 120.799 120.400 -0.560 0.000 2.160 199 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 199 K C 1.250 177.817 176.600 -0.056 0.000 1.047 199 K CA 2.155 58.265 56.287 -0.295 0.000 0.930 199 K CB -0.084 32.191 32.500 -0.374 0.000 0.720 199 K HN 0.654 nan 8.250 nan 0.000 0.450 200 T N -1.534 113.109 114.554 0.148 0.000 3.077 200 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 200 T C 0.618 175.377 174.700 0.099 0.000 1.146 200 T CA 0.521 62.731 62.100 0.183 0.000 1.091 200 T CB -0.357 68.679 68.868 0.279 0.000 0.892 200 T HN 0.258 nan 8.240 nan 0.000 0.533 201 S N -0.313 115.428 115.700 0.068 0.000 2.560 201 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 201 S C 0.574 175.182 174.600 0.014 0.000 1.141 201 S CA -0.231 57.990 58.200 0.036 0.000 0.902 201 S CB 1.288 64.509 63.200 0.036 0.000 1.104 201 S HN 0.250 nan 8.310 nan 0.000 0.454 202 T N -0.563 113.994 114.554 0.004 0.000 3.035 202 T HA 0.125 4.475 4.350 -0.000 0.000 0.268 202 T C 0.889 175.585 174.700 -0.008 0.000 1.109 202 T CA 0.809 62.906 62.100 -0.006 0.000 1.119 202 T CB -0.699 68.166 68.868 -0.006 0.000 0.900 202 T HN 1.161 nan 8.240 nan 0.000 0.503 203 S N 3.104 118.801 115.700 -0.004 0.000 2.438 203 S HA 0.521 4.990 4.470 -0.000 0.000 0.293 203 S C -2.612 171.980 174.600 -0.013 0.000 1.141 203 S CA -1.692 56.502 58.200 -0.010 0.000 1.080 203 S CB 1.032 64.227 63.200 -0.008 0.000 0.978 203 S HN 0.233 nan 8.310 nan 0.000 0.479 204 P HA 0.193 nan 4.420 nan 0.000 0.269 204 P C -0.465 176.810 177.300 -0.041 0.000 1.209 204 P CA -0.355 62.724 63.100 -0.034 0.000 0.776 204 P CB 0.540 32.213 31.700 -0.046 0.000 0.876 205 I N 2.092 122.631 120.570 -0.052 0.000 2.416 205 I HA 0.127 4.297 4.170 -0.000 0.000 0.288 205 I C 0.265 176.335 176.117 -0.079 0.000 1.051 205 I CA -0.506 60.760 61.300 -0.056 0.000 1.375 205 I CB 0.970 38.934 38.000 -0.060 0.000 1.407 205 I HN 0.032 nan 8.210 nan 0.000 0.516 206 V N 7.316 127.189 119.914 -0.068 0.000 2.448 206 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 206 V C -0.125 175.925 176.094 -0.074 0.000 1.025 206 V CA -0.803 61.447 62.300 -0.083 0.000 0.859 206 V CB 1.675 33.458 31.823 -0.066 0.000 0.988 206 V HN 0.548 nan 8.190 nan 0.000 0.431 207 K N 2.704 123.046 120.400 -0.098 0.000 2.426 207 K HA 0.786 5.106 4.320 -0.000 0.000 0.254 207 K C -0.607 175.960 176.600 -0.056 0.000 0.936 207 K CA -0.266 55.979 56.287 -0.069 0.000 0.801 207 K CB 2.128 34.577 32.500 -0.084 0.000 1.139 207 K HN 0.704 nan 8.250 nan 0.000 0.424 208 S N 2.134 117.835 115.700 0.001 0.000 2.671 208 S HA 0.861 5.331 4.470 -0.000 0.000 0.277 208 S C -1.864 172.821 174.600 0.142 0.000 1.165 208 S CA -0.715 57.487 58.200 0.003 0.000 0.822 208 S CB 0.802 63.972 63.200 -0.050 0.000 1.150 208 S HN 0.439 nan 8.310 nan 0.000 0.479 209 F N 0.357 120.363 119.950 0.094 0.000 2.678 209 F HA 0.675 5.202 4.527 -0.000 0.000 0.308 209 F C -1.370 174.518 175.800 0.148 0.000 1.118 209 F CA -0.969 57.089 58.000 0.096 0.000 0.959 209 F CB 0.766 39.819 39.000 0.088 0.000 1.305 209 F HN 0.424 nan 8.300 nan 0.000 0.443 210 N N 1.770 120.683 118.700 0.355 0.000 2.314 210 N HA 0.402 5.142 4.740 -0.000 0.000 0.304 210 N C 0.077 175.790 175.510 0.337 0.000 1.073 210 N CA -0.802 52.393 53.050 0.242 0.000 0.822 210 N CB 2.655 41.214 38.487 0.119 0.000 1.280 210 N HN 0.740 nan 8.380 nan 0.000 0.489 211 R N 0.534 121.199 120.500 0.274 0.000 2.276 211 R HA -0.054 4.286 4.340 -0.000 0.000 0.203 211 R C 0.899 177.268 176.300 0.116 0.000 1.017 211 R CA 0.696 56.919 56.100 0.204 0.000 1.010 211 R CB -0.107 30.256 30.300 0.105 0.000 0.900 211 R HN 0.596 nan 8.270 nan 0.000 0.469 212 N N 0.697 119.455 118.700 0.097 0.000 2.467 212 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 212 N C -0.067 175.481 175.510 0.063 0.000 1.106 212 N CA 0.332 53.418 53.050 0.060 0.000 0.892 212 N CB 0.339 38.850 38.487 0.041 0.000 0.969 212 N HN 0.170 nan 8.380 nan 0.000 0.454 213 E N -0.216 120.037 120.200 0.089 0.000 2.275 213 E HA 0.472 4.821 4.350 -0.000 0.000 0.270 213 E C -0.992 175.660 176.600 0.086 0.000 0.882 213 E CA -0.789 55.657 56.400 0.077 0.000 0.758 213 E CB 1.188 30.933 29.700 0.074 0.000 1.195 213 E HN 0.230 nan 8.360 nan 0.000 0.419 214 C N 0.000 119.334 119.300 0.057 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.763 27.740 0.038 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568