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 2nw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE QNIDQXPTEM TATEGAIVQI NcTYQTSGFN GLFWYQQHAG EAPTFLSYNV DATA SEQUENCE LDGLEEKGXX RFSSFLSRSK GYSYLLLKEL QMKDSASYLc AVQAXGGSXX DATA SEQUENCE XYIPTFGRGT SLIVHPYIQN PDPAVYQLRD SKXXDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.093 176.000 0.156 0.000 1.003 1 Q CA 0.000 55.881 55.803 0.131 0.000 1.022 1 Q CB 0.000 28.798 28.738 0.101 0.000 1.108 2 N N 0.513 119.279 118.700 0.110 0.000 2.714 2 N HA -0.205 4.537 4.740 0.004 0.000 0.253 2 N C -0.980 174.600 175.510 0.116 0.000 1.024 2 N CA 0.611 53.719 53.050 0.097 0.000 0.726 2 N CB -0.983 37.552 38.487 0.080 0.000 0.908 2 N HN 0.360 nan 8.380 nan 0.000 0.542 3 I N 0.003 120.641 120.570 0.114 0.000 2.395 3 I HA 0.232 4.404 4.170 0.004 0.000 0.289 3 I C 0.368 176.546 176.117 0.101 0.000 1.023 3 I CA -0.136 61.238 61.300 0.123 0.000 1.350 3 I CB 1.152 39.203 38.000 0.086 0.000 1.409 3 I HN 0.163 nan 8.210 nan 0.000 0.507 4 D N 5.401 125.869 120.400 0.113 0.000 2.787 4 D HA 0.480 5.122 4.640 0.004 0.000 0.246 4 D C -1.099 175.280 176.300 0.132 0.000 1.150 4 D CA -0.366 53.697 54.000 0.104 0.000 0.864 4 D CB 1.324 42.175 40.800 0.086 0.000 1.481 4 D HN 0.612 nan 8.370 nan 0.000 0.509 8 T N -0.998 113.608 114.554 0.087 0.000 2.777 8 T HA 0.001 4.353 4.350 0.004 0.000 0.266 8 T C 0.385 175.138 174.700 0.088 0.000 1.040 8 T CA 1.393 63.544 62.100 0.084 0.000 1.141 8 T CB 0.080 68.988 68.868 0.067 0.000 0.868 8 T HN 0.603 nan 8.240 nan 0.000 0.444 9 E N -0.625 119.621 120.200 0.077 0.000 2.372 9 E HA 0.549 4.901 4.350 0.004 0.000 0.279 9 E C -1.758 174.873 176.600 0.051 0.000 0.946 9 E CA -0.551 55.891 56.400 0.070 0.000 0.769 9 E CB 1.552 31.289 29.700 0.062 0.000 1.230 9 E HN 0.108 nan 8.360 nan 0.000 0.442 10 M N 1.292 120.915 119.600 0.039 0.000 2.531 10 M HA 0.443 4.925 4.480 0.004 0.000 0.286 10 M C -1.225 175.059 176.300 -0.028 0.000 1.232 10 M CA -0.714 54.588 55.300 0.003 0.000 0.877 10 M CB 2.813 35.408 32.600 -0.008 0.000 1.726 10 M HN 0.410 nan 8.290 nan 0.000 0.463 11 T N 1.176 115.687 114.554 -0.070 0.000 2.893 11 T HA 0.893 5.245 4.350 0.004 0.000 0.293 11 T C -1.176 173.428 174.700 -0.160 0.000 1.027 11 T CA -0.696 61.307 62.100 -0.163 0.000 0.988 11 T CB 1.957 70.689 68.868 -0.226 0.000 1.043 11 T HN 0.780 nan 8.240 nan 0.000 0.461 12 A N 1.795 124.502 122.820 -0.189 0.000 2.602 12 A HA 0.872 5.194 4.320 0.004 0.000 0.290 12 A C -0.594 176.944 177.584 -0.077 0.000 1.114 12 A CA -0.879 51.092 52.037 -0.111 0.000 0.683 12 A CB 1.375 20.326 19.000 -0.082 0.000 1.281 12 A HN 0.651 nan 8.150 nan 0.000 0.416 13 T N 1.604 116.155 114.554 -0.004 0.000 2.895 13 T HA 0.492 4.844 4.350 0.004 0.000 0.283 13 T C 0.065 174.795 174.700 0.049 0.000 1.014 13 T CA -0.354 61.785 62.100 0.065 0.000 1.037 13 T CB 1.149 70.075 68.868 0.096 0.000 1.006 13 T HN 0.794 nan 8.240 nan 0.000 0.468 14 E N 1.074 121.320 120.200 0.076 0.000 2.502 14 E HA 0.271 4.624 4.350 0.004 0.000 0.261 14 E C 1.096 177.710 176.600 0.023 0.000 0.974 14 E CA 0.297 56.730 56.400 0.056 0.000 0.936 14 E CB -0.138 29.605 29.700 0.072 0.000 0.926 14 E HN 0.897 nan 8.360 nan 0.000 0.459 15 G N 1.772 110.577 108.800 0.008 0.000 2.217 15 G HA2 -0.298 3.664 3.960 0.004 0.000 0.246 15 G HA3 -0.298 3.664 3.960 0.004 0.000 0.246 15 G C 0.394 175.280 174.900 -0.023 0.000 0.990 15 G CA 0.143 45.232 45.100 -0.018 0.000 0.627 15 G HN 1.039 nan 8.290 nan 0.000 0.522 16 A N -0.376 122.432 122.820 -0.019 0.000 2.240 16 A HA 0.831 5.153 4.320 0.004 0.000 0.292 16 A C 0.274 177.834 177.584 -0.039 0.000 1.121 16 A CA -0.127 51.891 52.037 -0.031 0.000 0.851 16 A CB 0.510 19.492 19.000 -0.030 0.000 1.167 16 A HN 0.773 nan 8.150 nan 0.000 0.503 17 I N -0.269 120.267 120.570 -0.056 0.000 2.441 17 I HA 0.507 4.679 4.170 0.004 0.000 0.295 17 I C -0.636 175.416 176.117 -0.109 0.000 0.994 17 I CA -0.584 60.669 61.300 -0.078 0.000 1.144 17 I CB 1.719 39.674 38.000 -0.075 0.000 1.314 17 I HN 0.337 nan 8.210 nan 0.000 0.445 18 V N 6.116 125.939 119.914 -0.151 0.000 2.789 18 V HA 0.420 4.543 4.120 0.004 0.000 0.311 18 V C -1.073 174.878 176.094 -0.238 0.000 1.073 18 V CA -0.292 61.898 62.300 -0.183 0.000 0.921 18 V CB 2.242 33.954 31.823 -0.186 0.000 1.009 18 V HN 0.826 nan 8.190 nan 0.000 0.426 19 Q N 4.998 124.663 119.800 -0.224 0.000 2.341 19 Q HA 0.597 4.939 4.340 0.004 0.000 0.268 19 Q C -1.385 174.505 176.000 -0.184 0.000 1.013 19 Q CA -0.501 55.154 55.803 -0.246 0.000 0.798 19 Q CB 1.617 30.169 28.738 -0.310 0.000 1.253 19 Q HN 0.772 nan 8.270 nan 0.000 0.457 20 I N 3.798 124.235 120.570 -0.221 0.000 2.312 20 I HA 0.295 4.467 4.170 0.004 0.000 0.290 20 I C -0.512 175.667 176.117 0.103 0.000 1.008 20 I CA -0.599 60.629 61.300 -0.121 0.000 1.226 20 I CB 1.321 39.152 38.000 -0.281 0.000 1.371 20 I HN 0.583 nan 8.210 nan 0.000 0.468 21 N N 5.351 124.207 118.700 0.261 0.000 2.473 21 N HA 0.520 5.262 4.740 0.004 0.000 0.291 21 N C -1.125 174.692 175.510 0.512 0.000 1.083 21 N CA -0.440 52.881 53.050 0.451 0.000 0.951 21 N CB 1.947 40.667 38.487 0.388 0.000 1.164 21 N HN 0.504 nan 8.380 nan 0.000 0.480 22 c N 2.012 120.959 118.600 0.578 0.000 2.535 22 c HA 0.685 5.257 4.570 0.004 0.000 0.319 22 c C -0.435 173.903 174.090 0.414 0.000 1.171 22 c CA -0.340 56.236 56.329 0.411 0.000 1.394 22 c CB 0.117 42.778 42.510 0.253 0.000 1.990 22 c HN 0.861 nan 8.230 nan 0.000 0.466 23 T N 2.659 117.386 114.554 0.290 0.000 2.912 23 T HA 0.865 5.218 4.350 0.004 0.000 0.288 23 T C -0.950 173.868 174.700 0.196 0.000 1.030 23 T CA -0.420 61.805 62.100 0.208 0.000 1.020 23 T CB 1.664 70.590 68.868 0.096 0.000 1.056 23 T HN 1.322 nan 8.240 nan 0.000 0.480 24 Y N -0.972 119.367 120.300 0.065 0.000 2.638 24 Y HA 0.756 5.308 4.550 0.003 0.000 0.335 24 Y C -1.267 174.650 175.900 0.028 0.000 1.155 24 Y CA -1.275 56.851 58.100 0.043 0.000 1.046 24 Y CB 1.750 40.237 38.460 0.046 0.000 1.303 24 Y HN 0.891 nan 8.280 nan 0.000 0.460 25 Q N 1.673 121.555 119.800 0.136 0.000 2.268 25 Q HA 0.598 4.940 4.340 0.004 0.000 0.266 25 Q C -1.925 174.201 176.000 0.210 0.000 1.006 25 Q CA -0.493 55.349 55.803 0.066 0.000 0.824 25 Q CB 2.478 31.209 28.738 -0.012 0.000 1.306 25 Q HN 1.005 nan 8.270 nan 0.000 0.424 26 T N 1.130 115.838 114.554 0.257 0.000 2.932 26 T HA 0.483 4.835 4.350 0.004 0.000 0.318 26 T C -0.977 173.838 174.700 0.191 0.000 1.265 26 T CA -0.330 61.907 62.100 0.228 0.000 1.036 26 T CB 1.382 70.415 68.868 0.274 0.000 1.209 26 T HN 0.648 nan 8.240 nan 0.000 0.484 27 S N 1.763 117.546 115.700 0.138 0.000 2.592 27 S HA 0.553 5.025 4.470 0.004 0.000 0.271 27 S C 1.178 175.861 174.600 0.140 0.000 1.326 27 S CA 0.216 58.488 58.200 0.120 0.000 1.024 27 S CB 0.690 63.939 63.200 0.082 0.000 0.921 27 S HN 2.068 nan 8.310 nan 0.000 0.527 28 G N 1.081 109.963 108.800 0.138 0.000 2.314 28 G HA2 -0.267 3.696 3.960 0.004 0.000 0.292 28 G HA3 -0.267 3.696 3.960 0.004 0.000 0.292 28 G C -0.317 174.675 174.900 0.152 0.000 1.059 28 G CA -0.060 45.118 45.100 0.129 0.000 0.982 28 G HN 1.041 nan 8.290 nan 0.000 0.505 29 F N 0.497 120.480 119.950 0.055 0.000 2.602 29 F HA 0.330 4.859 4.527 0.003 0.000 0.385 29 F C 0.927 176.730 175.800 0.006 0.000 1.063 29 F CA 0.540 58.556 58.000 0.028 0.000 1.233 29 F CB 0.398 39.431 39.000 0.055 0.000 1.067 29 F HN 0.160 nan 8.300 nan 0.000 0.564 30 N N 3.467 121.732 118.700 -0.726 0.000 2.305 30 N HA 0.420 5.162 4.740 0.004 0.000 0.248 30 N C -0.605 174.466 175.510 -0.731 0.000 1.290 30 N CA 0.015 52.743 53.050 -0.536 0.000 0.873 30 N CB 0.775 39.140 38.487 -0.203 0.000 1.261 30 N HN 0.947 nan 8.380 nan 0.000 0.504 31 G N 0.965 108.764 108.800 -1.667 0.000 2.459 31 G HA2 0.008 3.971 3.960 0.004 0.000 0.685 31 G HA3 0.008 3.971 3.960 0.004 0.000 0.685 31 G C -1.953 172.441 174.900 -0.844 0.000 1.303 31 G CA -1.016 43.359 45.100 -1.208 0.000 0.907 31 G HN 0.108 nan 8.290 nan 0.000 0.632 32 L N -0.137 120.681 121.223 -0.675 0.000 2.410 32 L HA 0.879 5.221 4.340 0.004 0.000 0.270 32 L C -1.040 175.579 176.870 -0.419 0.000 0.983 32 L CA -1.042 53.567 54.840 -0.384 0.000 0.822 32 L CB 1.348 43.257 42.059 -0.250 0.000 1.285 32 L HN 0.538 nan 8.230 nan 0.000 0.409 33 F N 2.544 122.405 119.950 -0.148 0.000 2.458 33 F HA 0.494 5.023 4.527 0.003 0.000 0.330 33 F C -0.786 174.901 175.800 -0.188 0.000 1.082 33 F CA -0.113 57.880 58.000 -0.012 0.000 0.995 33 F CB 1.519 40.603 39.000 0.140 0.000 1.170 33 F HN 0.380 nan 8.300 nan 0.000 0.478 34 W N 1.980 123.355 121.300 0.125 0.000 2.632 34 W HA 0.578 5.240 4.660 0.003 0.000 0.328 34 W C -1.331 175.196 176.519 0.014 0.000 1.044 34 W CA -0.610 56.804 57.345 0.116 0.000 1.225 34 W CB 1.206 30.688 29.460 0.036 0.000 1.396 34 W HN 0.309 nan 8.180 nan 0.000 0.499 35 Y N 1.255 121.815 120.300 0.434 0.000 2.485 35 Y HA 0.335 4.886 4.550 0.002 0.000 0.345 35 Y C 0.060 176.103 175.900 0.237 0.000 0.998 35 Y CA -1.214 57.078 58.100 0.320 0.000 1.059 35 Y CB 2.138 40.787 38.460 0.315 0.000 1.234 35 Y HN 0.270 nan 8.280 nan 0.000 0.461 36 Q N 2.601 122.547 119.800 0.244 0.000 2.256 36 Q HA 0.347 4.689 4.340 0.004 0.000 0.257 36 Q C -1.390 174.540 176.000 -0.117 0.000 0.936 36 Q CA -0.788 54.939 55.803 -0.126 0.000 0.903 36 Q CB 1.533 30.203 28.738 -0.113 0.000 1.263 36 Q HN 0.753 nan 8.270 nan 0.000 0.440 37 Q N 3.539 123.173 119.800 -0.278 0.000 2.337 37 Q HA 0.222 4.565 4.340 0.004 0.000 0.264 37 Q C -1.332 174.534 176.000 -0.223 0.000 1.007 37 Q CA -0.651 55.057 55.803 -0.158 0.000 0.727 37 Q CB 0.924 29.621 28.738 -0.068 0.000 1.256 37 Q HN 0.707 nan 8.270 nan 0.000 0.467 38 H N 1.385 120.434 119.070 -0.035 0.000 2.732 38 H HA 0.134 4.696 4.556 0.009 0.000 0.351 38 H C 0.095 175.420 175.328 -0.006 0.000 1.090 38 H CA 0.468 56.506 56.048 -0.016 0.000 1.431 38 H CB 1.074 30.840 29.762 0.008 0.000 1.447 38 H HN 0.749 nan 8.280 nan 0.000 0.582 39 A N 2.356 125.252 122.820 0.127 0.000 2.573 39 A HA 0.164 4.486 4.320 0.004 0.000 0.250 39 A C 1.307 178.929 177.584 0.063 0.000 1.049 39 A CA 0.457 52.538 52.037 0.073 0.000 0.767 39 A CB -0.757 18.287 19.000 0.073 0.000 0.965 39 A HN 0.962 nan 8.150 nan 0.000 0.514 40 G N 2.952 111.774 108.800 0.037 0.000 2.072 40 G HA2 -0.100 3.862 3.960 0.004 0.000 0.242 40 G HA3 -0.100 3.862 3.960 0.004 0.000 0.242 40 G C 0.257 175.181 174.900 0.041 0.000 0.694 40 G CA 0.887 46.002 45.100 0.025 0.000 1.084 40 G HN 1.193 nan 8.290 nan 0.000 0.350 41 E N 0.197 120.432 120.200 0.058 0.000 2.580 41 E HA 0.736 5.088 4.350 0.004 0.000 0.178 41 E C 0.508 177.126 176.600 0.030 0.000 0.738 41 E CA -0.451 55.974 56.400 0.041 0.000 0.967 41 E CB 0.206 29.940 29.700 0.056 0.000 1.942 41 E HN 0.935 nan 8.360 nan 0.000 0.376 42 A N 1.554 124.396 122.820 0.035 0.000 2.488 42 A HA 0.371 4.693 4.320 0.004 0.000 0.249 42 A C -2.195 175.418 177.584 0.048 0.000 1.083 42 A CA -0.868 51.184 52.037 0.024 0.000 0.768 42 A CB -0.752 18.271 19.000 0.039 0.000 1.017 42 A HN 0.248 nan 8.150 nan 0.000 0.496 43 P HA 0.234 nan 4.420 nan 0.000 0.268 43 P C -0.050 177.393 177.300 0.238 0.000 1.205 43 P CA 0.330 63.480 63.100 0.084 0.000 0.771 43 P CB 0.720 32.386 31.700 -0.057 0.000 0.858 44 T N -0.319 114.442 114.554 0.345 0.000 2.876 44 T HA 0.506 4.858 4.350 0.004 0.000 0.289 44 T C -0.545 174.406 174.700 0.418 0.000 1.014 44 T CA -0.883 61.445 62.100 0.380 0.000 0.986 44 T CB 0.615 69.627 68.868 0.240 0.000 1.021 44 T HN 0.156 nan 8.240 nan 0.000 0.458 45 F N 2.996 123.026 119.950 0.134 0.000 2.578 45 F HA 0.369 4.899 4.527 0.004 0.000 0.376 45 F C 0.336 176.136 175.800 -0.000 0.000 1.085 45 F CA -0.664 57.216 58.000 -0.200 0.000 1.260 45 F CB 0.234 39.166 39.000 -0.114 0.000 1.095 45 F HN 0.623 nan 8.300 nan 0.000 0.573 46 L N 3.516 124.337 121.223 -0.670 0.000 2.433 46 L HA 0.237 4.579 4.340 0.004 0.000 0.200 46 L C 0.362 176.680 176.870 -0.919 0.000 1.059 46 L CA 0.569 55.109 54.840 -0.501 0.000 0.835 46 L CB -0.168 41.894 42.059 0.004 0.000 1.076 46 L HN 0.718 nan 8.230 nan 0.000 0.481 47 S N -1.947 113.161 115.700 -0.987 0.000 2.565 47 S HA 0.472 4.944 4.470 0.004 0.000 0.269 47 S C -1.646 172.951 174.600 -0.004 0.000 1.153 47 S CA -0.652 57.260 58.200 -0.480 0.000 0.835 47 S CB 1.985 65.126 63.200 -0.099 0.000 1.122 47 S HN 0.090 nan 8.310 nan 0.000 0.462 48 Y N 1.591 121.912 120.300 0.034 0.000 2.406 48 Y HA 0.634 5.186 4.550 0.003 0.000 0.340 48 Y C -1.209 174.586 175.900 -0.176 0.000 0.975 48 Y CA -0.594 57.387 58.100 -0.199 0.000 1.056 48 Y CB 1.678 39.981 38.460 -0.261 0.000 1.210 48 Y HN 0.908 nan 8.280 nan 0.000 0.448 49 N N 4.753 122.948 118.700 -0.842 0.000 2.295 49 N HA 0.406 5.148 4.740 0.004 0.000 0.293 49 N C -0.826 174.197 175.510 -0.812 0.000 1.040 49 N CA -0.342 52.334 53.050 -0.623 0.000 0.840 49 N CB 2.762 41.060 38.487 -0.314 0.000 1.468 49 N HN 0.611 nan 8.380 nan 0.000 0.478 50 V N 2.701 122.291 119.914 -0.539 0.000 3.368 50 V HA 0.325 4.448 4.120 0.004 0.000 0.255 50 V C -0.122 175.954 176.094 -0.030 0.000 1.466 50 V CA 0.323 62.458 62.300 -0.275 0.000 1.095 50 V CB 0.447 32.089 31.823 -0.303 0.000 0.899 50 V HN 0.449 nan 8.190 nan 0.000 0.440 51 L N 1.392 122.556 121.223 -0.098 0.000 2.360 51 L HA 0.515 4.857 4.340 0.004 0.000 0.271 51 L C -0.247 176.538 176.870 -0.141 0.000 1.057 51 L CA -0.782 54.013 54.840 -0.076 0.000 0.803 51 L CB 0.838 42.859 42.059 -0.063 0.000 1.207 51 L HN 0.150 nan 8.230 nan 0.000 0.445 52 D N 1.337 121.650 120.400 -0.146 0.000 2.423 52 D HA 0.447 5.089 4.640 0.004 0.000 0.238 52 D C 0.466 176.623 176.300 -0.239 0.000 1.142 52 D CA 0.879 54.738 54.000 -0.236 0.000 0.884 52 D CB 1.266 41.965 40.800 -0.169 0.000 1.199 52 D HN 0.765 nan 8.370 nan 0.000 0.438 53 G N -0.149 108.412 108.800 -0.398 0.000 2.343 53 G HA2 0.123 4.085 3.960 0.004 0.000 0.465 53 G HA3 0.123 4.085 3.960 0.004 0.000 0.465 53 G C -1.807 172.977 174.900 -0.193 0.000 1.282 53 G CA -0.996 43.977 45.100 -0.211 0.000 0.996 53 G HN 0.444 nan 8.290 nan 0.000 0.521 54 L N 0.943 122.196 121.223 0.049 0.000 2.282 54 L HA 0.761 5.103 4.340 0.004 0.000 0.288 54 L C 0.227 177.100 176.870 0.004 0.000 1.033 54 L CA -0.642 54.245 54.840 0.080 0.000 0.807 54 L CB 1.437 43.597 42.059 0.169 0.000 1.209 54 L HN 0.718 nan 8.230 nan 0.000 0.423 55 E N 5.389 125.571 120.200 -0.029 0.000 2.165 55 E HA 0.302 4.655 4.350 0.004 0.000 0.266 55 E C -1.390 175.206 176.600 -0.006 0.000 0.889 55 E CA -0.429 55.958 56.400 -0.021 0.000 0.756 55 E CB 1.197 30.874 29.700 -0.039 0.000 1.131 55 E HN 0.699 nan 8.360 nan 0.000 0.411 56 E N 3.339 123.544 120.200 0.008 0.000 2.175 56 E HA 0.324 4.677 4.350 0.004 0.000 0.278 56 E C -0.931 175.678 176.600 0.016 0.000 0.969 56 E CA -0.743 55.667 56.400 0.018 0.000 0.796 56 E CB 1.483 31.195 29.700 0.020 0.000 1.104 56 E HN 0.185 nan 8.360 nan 0.000 0.395 57 K N 1.575 121.988 120.400 0.021 0.000 2.701 57 K HA 0.344 4.666 4.320 0.004 0.000 0.212 57 K C -0.348 176.235 176.600 -0.027 0.000 1.035 57 K CA 0.005 56.294 56.287 0.003 0.000 1.048 57 K CB 1.460 33.962 32.500 0.004 0.000 1.234 57 K HN 0.780 nan 8.250 nan 0.000 0.540 62 F N 1.145 121.062 119.950 -0.054 0.000 2.480 62 F HA 0.639 5.165 4.527 -0.001 0.000 0.329 62 F C 0.457 176.206 175.800 -0.084 0.000 1.091 62 F CA -1.415 56.532 58.000 -0.088 0.000 0.972 62 F CB 2.035 40.973 39.000 -0.103 0.000 1.150 62 F HN -0.256 nan 8.300 nan 0.000 0.467 63 S N 0.523 116.268 115.700 0.076 0.000 2.568 63 S HA 0.747 5.219 4.470 0.004 0.000 0.293 63 S C -0.992 173.550 174.600 -0.097 0.000 1.089 63 S CA -0.754 57.450 58.200 0.007 0.000 0.945 63 S CB 2.178 65.395 63.200 0.029 0.000 1.077 63 S HN 0.425 nan 8.310 nan 0.000 0.485 64 S N 1.622 117.254 115.700 -0.115 0.000 2.557 64 S HA 0.644 5.116 4.470 0.004 0.000 0.291 64 S C -1.327 173.146 174.600 -0.211 0.000 1.116 64 S CA -0.595 57.489 58.200 -0.192 0.000 0.992 64 S CB 0.932 64.077 63.200 -0.093 0.000 1.028 64 S HN 0.588 nan 8.310 nan 0.000 0.484 65 F N 3.519 123.102 119.950 -0.612 0.000 2.480 65 F HA 0.830 5.359 4.527 0.003 0.000 0.329 65 F C -1.308 174.218 175.800 -0.458 0.000 1.091 65 F CA -1.036 56.561 58.000 -0.673 0.000 0.972 65 F CB 0.972 39.133 39.000 -1.398 0.000 1.150 65 F HN 0.452 nan 8.300 nan 0.000 0.467 66 L N 4.469 124.959 121.223 -1.222 0.000 2.408 66 L HA 0.600 4.942 4.340 0.004 0.000 0.268 66 L C -1.322 174.862 176.870 -1.143 0.000 0.986 66 L CA -0.189 54.121 54.840 -0.884 0.000 0.820 66 L CB 2.112 43.911 42.059 -0.434 0.000 1.303 66 L HN 0.579 nan 8.230 nan 0.000 0.411 67 S N 4.018 119.374 115.700 -0.573 0.000 2.669 67 S HA 0.492 4.964 4.470 0.004 0.000 0.315 67 S C 0.874 175.373 174.600 -0.169 0.000 1.106 67 S CA -0.567 57.488 58.200 -0.241 0.000 1.107 67 S CB 0.763 64.044 63.200 0.135 0.000 0.990 67 S HN 0.822 nan 8.310 nan 0.000 0.471 68 R N 1.993 122.360 120.500 -0.222 0.000 2.092 68 R HA -0.063 4.279 4.340 0.004 0.000 0.231 68 R C 2.444 178.617 176.300 -0.212 0.000 1.119 68 R CA 1.811 57.740 56.100 -0.285 0.000 0.970 68 R CB -0.295 29.841 30.300 -0.274 0.000 0.864 68 R HN 0.781 nan 8.270 nan 0.000 0.440 69 S N 1.071 116.697 115.700 -0.124 0.000 2.383 69 S HA -0.123 4.349 4.470 0.004 0.000 0.227 69 S C 1.667 176.210 174.600 -0.096 0.000 1.026 69 S CA 0.981 59.128 58.200 -0.089 0.000 0.981 69 S CB -0.070 63.105 63.200 -0.043 0.000 0.818 69 S HN 0.241 nan 8.310 nan 0.000 0.472 70 K N 1.020 121.381 120.400 -0.065 0.000 2.418 70 K HA 0.250 4.572 4.320 0.004 0.000 0.195 70 K C 1.034 177.538 176.600 -0.159 0.000 1.035 70 K CA 0.325 56.581 56.287 -0.051 0.000 1.003 70 K CB -0.392 32.153 32.500 0.075 0.000 0.793 70 K HN 0.524 nan 8.250 nan 0.000 0.494 71 G N 2.165 110.762 108.800 -0.339 0.000 2.371 71 G HA2 -0.294 3.668 3.960 0.004 0.000 0.299 71 G HA3 -0.294 3.668 3.960 0.004 0.000 0.299 71 G C -0.826 173.789 174.900 -0.475 0.000 1.014 71 G CA 0.413 44.965 45.100 -0.913 0.000 1.097 71 G HN 0.358 nan 8.290 nan 0.000 0.512 72 Y N 0.277 120.474 120.300 -0.171 0.000 2.406 72 Y HA 0.717 5.269 4.550 0.003 0.000 0.340 72 Y C -0.460 175.589 175.900 0.248 0.000 0.975 72 Y CA -1.473 56.687 58.100 0.099 0.000 1.056 72 Y CB 2.109 40.657 38.460 0.145 0.000 1.210 72 Y HN 0.511 nan 8.280 nan 0.000 0.448 73 S N 5.740 121.472 115.700 0.054 0.000 2.548 73 S HA 0.799 5.271 4.470 0.004 0.000 0.286 73 S C -1.869 172.763 174.600 0.053 0.000 1.098 73 S CA -0.401 57.779 58.200 -0.033 0.000 0.930 73 S CB 0.740 64.075 63.200 0.224 0.000 1.070 73 S HN 0.687 nan 8.310 nan 0.000 0.480 74 Y N 1.837 122.131 120.300 -0.009 0.000 2.545 74 Y HA 0.827 5.378 4.550 0.003 0.000 0.348 74 Y C -1.317 174.411 175.900 -0.285 0.000 1.002 74 Y CA -1.519 56.554 58.100 -0.045 0.000 1.039 74 Y CB 0.825 39.210 38.460 -0.125 0.000 1.271 74 Y HN 0.541 nan 8.280 nan 0.000 0.467 75 L N 4.050 124.924 121.223 -0.582 0.000 2.282 75 L HA 0.615 4.957 4.340 0.004 0.000 0.288 75 L C -1.540 175.071 176.870 -0.432 0.000 1.033 75 L CA -0.779 53.545 54.840 -0.859 0.000 0.807 75 L CB 1.263 42.307 42.059 -1.692 0.000 1.209 75 L HN 0.801 nan 8.230 nan 0.000 0.423 76 L N 5.934 127.004 121.223 -0.255 0.000 2.298 76 L HA 0.570 4.912 4.340 0.004 0.000 0.284 76 L C -1.393 175.306 176.870 -0.285 0.000 1.013 76 L CA -0.187 54.551 54.840 -0.169 0.000 0.824 76 L CB 1.247 43.336 42.059 0.050 0.000 1.221 76 L HN 0.526 nan 8.230 nan 0.000 0.418 77 L N 5.714 126.715 121.223 -0.370 0.000 2.280 77 L HA 0.518 4.860 4.340 0.004 0.000 0.287 77 L C 0.028 176.847 176.870 -0.085 0.000 1.023 77 L CA -0.041 54.599 54.840 -0.333 0.000 0.819 77 L CB 1.208 42.932 42.059 -0.559 0.000 1.212 77 L HN 0.516 nan 8.230 nan 0.000 0.420 78 K N 2.076 122.514 120.400 0.063 0.000 2.123 78 K HA 0.475 4.797 4.320 0.004 0.000 0.248 78 K C -0.273 176.367 176.600 0.066 0.000 0.969 78 K CA -0.886 55.425 56.287 0.040 0.000 0.882 78 K CB 0.991 33.515 32.500 0.039 0.000 1.080 78 K HN 0.476 nan 8.250 nan 0.000 0.441 79 E N 1.040 121.257 120.200 0.027 0.000 2.228 79 E HA -0.237 4.115 4.350 0.004 0.000 0.213 79 E C -0.678 175.951 176.600 0.048 0.000 1.282 79 E CA -0.057 56.358 56.400 0.025 0.000 0.707 79 E CB -1.177 28.536 29.700 0.022 0.000 1.150 79 E HN 0.263 nan 8.360 nan 0.000 0.362 80 L N 1.260 122.507 121.223 0.040 0.000 2.559 80 L HA -0.098 4.244 4.340 0.004 0.000 0.282 80 L C 0.604 177.515 176.870 0.069 0.000 1.232 80 L CA 1.514 56.389 54.840 0.058 0.000 0.885 80 L CB 0.407 42.478 42.059 0.020 0.000 1.131 80 L HN 0.183 nan 8.230 nan 0.000 0.498 81 Q N 3.472 123.332 119.800 0.101 0.000 2.351 81 Q HA 0.278 4.620 4.340 0.004 0.000 0.273 81 Q C 0.713 176.776 176.000 0.105 0.000 1.077 81 Q CA -1.052 54.806 55.803 0.092 0.000 0.843 81 Q CB 1.856 30.650 28.738 0.094 0.000 1.367 81 Q HN 0.547 nan 8.270 nan 0.000 0.449 82 M N 1.030 120.682 119.600 0.087 0.000 2.144 82 M HA -0.212 4.270 4.480 0.004 0.000 0.260 82 M C 1.733 178.107 176.300 0.124 0.000 1.067 82 M CA 1.906 57.261 55.300 0.091 0.000 1.095 82 M CB -1.155 31.480 32.600 0.059 0.000 1.365 82 M HN 0.627 nan 8.290 nan 0.000 0.406 83 K N -0.559 119.917 120.400 0.127 0.000 2.442 83 K HA -0.124 4.198 4.320 0.004 0.000 0.198 83 K C 0.661 177.448 176.600 0.311 0.000 1.042 83 K CA 1.282 57.671 56.287 0.170 0.000 0.958 83 K CB -0.289 32.282 32.500 0.119 0.000 0.766 83 K HN 0.226 nan 8.250 nan 0.000 0.474 84 D N 1.335 121.901 120.400 0.277 0.000 2.363 84 D HA -0.059 4.583 4.640 0.004 0.000 0.220 84 D C 0.107 176.603 176.300 0.327 0.000 0.994 84 D CA 0.470 54.677 54.000 0.345 0.000 0.890 84 D CB 0.154 41.123 40.800 0.282 0.000 0.906 84 D HN 0.183 nan 8.370 nan 0.000 0.530 85 S N 0.168 116.025 115.700 0.261 0.000 2.509 85 S HA 0.392 4.865 4.470 0.004 0.000 0.287 85 S C -0.135 174.589 174.600 0.207 0.000 1.248 85 S CA -0.150 58.181 58.200 0.219 0.000 1.089 85 S CB -0.081 63.225 63.200 0.177 0.000 0.900 85 S HN 0.292 nan 8.310 nan 0.000 0.496 86 A N 4.184 127.062 122.820 0.098 0.000 2.490 86 A HA 0.616 4.938 4.320 0.004 0.000 0.292 86 A C -0.604 176.880 177.584 -0.167 0.000 1.047 86 A CA -0.827 51.108 52.037 -0.171 0.000 0.632 86 A CB 0.467 19.063 19.000 -0.673 0.000 1.323 86 A HN 0.643 nan 8.150 nan 0.000 0.448 87 S N -0.404 115.149 115.700 -0.245 0.000 2.585 87 S HA 0.673 5.145 4.470 0.004 0.000 0.277 87 S C -1.389 172.984 174.600 -0.379 0.000 1.241 87 S CA 0.103 58.222 58.200 -0.135 0.000 1.041 87 S CB 0.319 63.505 63.200 -0.025 0.000 0.987 87 S HN 0.416 nan 8.310 nan 0.000 0.512 88 Y N 1.714 122.107 120.300 0.154 0.000 2.331 88 Y HA 0.483 5.033 4.550 0.001 0.000 0.334 88 Y C -0.298 175.842 175.900 0.400 0.000 0.960 88 Y CA -0.743 57.523 58.100 0.277 0.000 1.130 88 Y CB 0.878 39.462 38.460 0.207 0.000 1.164 88 Y HN 0.377 nan 8.280 nan 0.000 0.458 89 L N 4.489 126.014 121.223 0.504 0.000 2.313 89 L HA 0.576 4.918 4.340 0.004 0.000 0.283 89 L C -0.347 176.615 176.870 0.152 0.000 1.013 89 L CA -0.924 54.125 54.840 0.349 0.000 0.816 89 L CB 0.929 43.215 42.059 0.378 0.000 1.236 89 L HN 0.702 nan 8.230 nan 0.000 0.419 90 c N 1.601 120.053 118.600 -0.247 0.000 2.350 90 c HA 0.945 5.517 4.570 0.004 0.000 0.348 90 c C 0.341 174.226 174.090 -0.340 0.000 1.260 90 c CA -0.555 55.333 56.329 -0.734 0.000 1.966 90 c CB 0.404 42.151 42.510 -1.270 0.000 2.380 90 c HN 0.935 nan 8.230 nan 0.000 0.535 91 A N 3.293 125.908 122.820 -0.342 0.000 2.393 91 A HA 0.775 5.097 4.320 0.004 0.000 0.306 91 A C -0.979 176.480 177.584 -0.209 0.000 1.050 91 A CA -0.441 51.361 52.037 -0.392 0.000 0.724 91 A CB 1.341 19.830 19.000 -0.850 0.000 1.248 91 A HN 1.187 nan 8.150 nan 0.000 0.424 92 V N 2.681 122.478 119.914 -0.196 0.000 2.409 92 V HA 0.347 4.469 4.120 0.004 0.000 0.291 92 V C 0.137 176.180 176.094 -0.085 0.000 1.020 92 V CA -0.632 61.570 62.300 -0.163 0.000 0.848 92 V CB 1.426 33.135 31.823 -0.189 0.000 0.990 92 V HN 1.017 nan 8.190 nan 0.000 0.430 93 Q N 3.094 122.854 119.800 -0.065 0.000 2.361 93 Q HA 0.569 4.911 4.340 0.004 0.000 0.276 93 Q C -0.154 175.849 176.000 0.004 0.000 1.022 93 Q CA 1.093 56.910 55.803 0.022 0.000 0.898 93 Q CB 0.982 29.744 28.738 0.040 0.000 1.246 93 Q HN 1.117 nan 8.270 nan 0.000 0.410 97 G N -0.863 107.873 108.800 -0.106 0.000 2.498 97 G HA2 0.339 4.301 3.960 0.004 0.000 0.219 97 G HA3 0.339 4.301 3.960 0.004 0.000 0.219 97 G C 0.797 175.595 174.900 -0.170 0.000 1.119 97 G CA 2.006 47.035 45.100 -0.118 0.000 0.766 97 G HN 1.286 nan 8.290 nan 0.000 0.552 103 I N 4.369 125.007 120.570 0.114 0.000 2.468 103 I HA 0.445 4.617 4.170 0.004 0.000 0.284 103 I C -2.623 173.518 176.117 0.039 0.000 1.038 103 I CA -1.977 59.358 61.300 0.059 0.000 1.083 103 I CB 2.293 40.318 38.000 0.041 0.000 1.223 103 I HN 0.153 nan 8.210 nan 0.000 0.443 104 P HA 0.167 nan 4.420 nan 0.000 0.272 104 P C -0.430 176.793 177.300 -0.128 0.000 1.223 104 P CA -0.145 62.889 63.100 -0.109 0.000 0.784 104 P CB 0.574 32.110 31.700 -0.273 0.000 0.923 105 T N 2.791 117.284 114.554 -0.101 0.000 2.817 105 T HA 0.342 4.694 4.350 0.004 0.000 0.293 105 T C -0.080 174.540 174.700 -0.133 0.000 0.964 105 T CA 0.106 62.193 62.100 -0.023 0.000 1.085 105 T CB -0.289 68.589 68.868 0.018 0.000 0.921 105 T HN 0.100 nan 8.240 nan 0.000 0.502 106 F N 1.722 121.658 119.950 -0.025 0.000 2.394 106 F HA 0.508 5.037 4.527 0.003 0.000 0.340 106 F C 1.383 177.176 175.800 -0.012 0.000 1.105 106 F CA -0.485 57.494 58.000 -0.034 0.000 1.124 106 F CB 0.838 39.796 39.000 -0.071 0.000 1.145 106 F HN 0.671 nan 8.300 nan 0.000 0.505 107 G N 2.508 111.381 108.800 0.121 0.000 2.684 107 G HA2 0.135 4.097 3.960 0.004 0.000 0.255 107 G HA3 0.135 4.097 3.960 0.004 0.000 0.255 107 G C 0.761 175.740 174.900 0.133 0.000 1.219 107 G CA -0.606 44.554 45.100 0.101 0.000 0.901 107 G HN 0.764 nan 8.290 nan 0.000 0.548 108 R N -0.084 120.481 120.500 0.107 0.000 2.235 108 R HA 0.186 4.528 4.340 0.004 0.000 0.213 108 R C 1.337 177.701 176.300 0.107 0.000 1.059 108 R CA 0.802 56.959 56.100 0.096 0.000 0.997 108 R CB -0.287 30.062 30.300 0.081 0.000 0.884 108 R HN 0.993 nan 8.270 nan 0.000 0.462 109 G N 0.142 109.025 108.800 0.139 0.000 2.719 109 G HA2 -0.189 3.773 3.960 0.004 0.000 0.686 109 G HA3 -0.189 3.773 3.960 0.004 0.000 0.686 109 G C -0.676 174.330 174.900 0.177 0.000 1.201 109 G CA -0.838 44.364 45.100 0.170 0.000 0.768 109 G HN 0.070 nan 8.290 nan 0.000 0.629 110 T N 1.165 115.861 114.554 0.237 0.000 2.786 110 T HA 0.598 4.950 4.350 0.004 0.000 0.283 110 T C 0.451 175.279 174.700 0.214 0.000 0.992 110 T CA 0.294 62.526 62.100 0.219 0.000 0.954 110 T CB 1.553 70.576 68.868 0.259 0.000 0.934 110 T HN 1.190 nan 8.240 nan 0.000 0.440 111 S N 3.364 119.153 115.700 0.149 0.000 2.474 111 S HA 0.446 4.919 4.470 0.004 0.000 0.276 111 S C -0.314 174.369 174.600 0.138 0.000 1.227 111 S CA -0.795 57.484 58.200 0.131 0.000 1.050 111 S CB -0.151 63.105 63.200 0.094 0.000 0.939 111 S HN 0.543 nan 8.310 nan 0.000 0.490 112 L N 7.093 128.426 121.223 0.183 0.000 2.272 112 L HA 0.631 4.974 4.340 0.004 0.000 0.289 112 L C -0.967 175.967 176.870 0.106 0.000 1.032 112 L CA -0.194 54.730 54.840 0.139 0.000 0.810 112 L CB 0.963 43.134 42.059 0.187 0.000 1.205 112 L HN 0.666 nan 8.230 nan 0.000 0.422 113 I N 5.954 126.548 120.570 0.040 0.000 2.312 113 I HA 0.327 4.500 4.170 0.004 0.000 0.290 113 I C -0.591 175.504 176.117 -0.037 0.000 1.008 113 I CA -0.684 60.632 61.300 0.027 0.000 1.226 113 I CB 1.582 39.589 38.000 0.011 0.000 1.371 113 I HN 0.273 nan 8.210 nan 0.000 0.468 114 V N 6.201 126.139 119.914 0.040 0.000 2.383 114 V HA 0.245 4.367 4.120 0.004 0.000 0.275 114 V C 0.043 176.213 176.094 0.127 0.000 1.036 114 V CA -0.550 61.773 62.300 0.039 0.000 0.889 114 V CB 0.665 32.534 31.823 0.077 0.000 0.985 114 V HN 0.613 nan 8.190 nan 0.000 0.459 115 H N 6.096 125.191 119.070 0.043 0.000 2.502 115 H HA 0.317 4.872 4.556 -0.002 0.000 0.327 115 H C -2.206 173.137 175.328 0.024 0.000 1.099 115 H CA -1.990 54.077 56.048 0.031 0.000 1.323 115 H CB 1.861 31.646 29.762 0.039 0.000 1.450 115 H HN 0.474 nan 8.280 nan 0.000 0.502 116 P HA -0.070 nan 4.420 nan 0.000 0.274 116 P C -1.028 176.306 177.300 0.057 0.000 1.231 116 P CA -0.241 62.882 63.100 0.039 0.000 0.790 116 P CB 0.797 32.453 31.700 -0.073 0.000 0.951 117 Y N 3.419 123.695 120.300 -0.039 0.000 2.436 117 Y HA 0.267 4.818 4.550 0.002 0.000 0.343 117 Y C -0.287 175.560 175.900 -0.089 0.000 1.008 117 Y CA -0.536 57.537 58.100 -0.044 0.000 1.241 117 Y CB -0.010 38.435 38.460 -0.026 0.000 1.153 117 Y HN 0.122 nan 8.280 nan 0.000 0.521 118 I N 7.735 127.940 120.570 -0.608 0.000 2.291 118 I HA 0.101 4.273 4.170 0.004 0.000 0.290 118 I C 1.054 176.680 176.117 -0.818 0.000 1.050 118 I CA 0.011 60.956 61.300 -0.593 0.000 1.245 118 I CB 1.035 38.803 38.000 -0.386 0.000 1.405 118 I HN 0.853 nan 8.210 nan 0.000 0.478 119 Q N 5.042 124.381 119.800 -0.767 0.000 2.079 119 Q HA -0.016 4.326 4.340 0.004 0.000 0.200 119 Q C 0.144 176.004 176.000 -0.234 0.000 0.974 119 Q CA 1.289 56.769 55.803 -0.537 0.000 0.840 119 Q CB 0.427 29.067 28.738 -0.164 0.000 0.898 119 Q HN 0.556 nan 8.270 nan 0.000 0.430 120 N N 1.544 120.148 118.700 -0.160 0.000 2.918 120 N HA 0.283 5.025 4.740 0.004 0.000 0.270 120 N C -2.678 172.796 175.510 -0.059 0.000 1.536 120 N CA -0.957 52.053 53.050 -0.066 0.000 0.877 120 N CB 1.520 40.008 38.487 0.001 0.000 1.190 120 N HN 0.147 nan 8.380 nan 0.000 0.492 121 P HA 0.091 nan 4.420 nan 0.000 0.266 121 P C -0.196 177.094 177.300 -0.016 0.000 1.195 121 P CA 0.318 63.377 63.100 -0.068 0.000 0.768 121 P CB 0.774 32.440 31.700 -0.056 0.000 0.838 122 D N 1.743 122.144 120.400 0.001 0.000 3.060 122 D HA 0.169 4.811 4.640 0.004 0.000 0.326 122 D C -2.597 173.740 176.300 0.062 0.000 1.253 122 D CA -1.827 52.191 54.000 0.029 0.000 0.737 122 D CB 0.147 40.967 40.800 0.033 0.000 1.260 122 D HN 0.121 nan 8.370 nan 0.000 0.542 123 P HA 0.374 nan 4.420 nan 0.000 0.264 123 P C -0.779 176.595 177.300 0.123 0.000 1.193 123 P CA -0.057 63.136 63.100 0.155 0.000 0.763 123 P CB 1.324 33.172 31.700 0.247 0.000 0.810 124 A N 2.913 125.766 122.820 0.054 0.000 2.604 124 A HA 0.605 4.927 4.320 0.004 0.000 0.295 124 A C -1.439 175.883 177.584 -0.437 0.000 1.067 124 A CA -0.557 51.324 52.037 -0.259 0.000 0.683 124 A CB 1.518 20.312 19.000 -0.343 0.000 1.281 124 A HN 0.257 nan 8.150 nan 0.000 0.407 125 V N 1.674 121.096 119.914 -0.820 0.000 2.531 125 V HA 0.577 4.699 4.120 0.004 0.000 0.301 125 V C -1.584 174.204 176.094 -0.509 0.000 1.034 125 V CA -0.380 61.552 62.300 -0.613 0.000 0.865 125 V CB 1.233 32.618 31.823 -0.729 0.000 0.995 125 V HN 0.746 nan 8.190 nan 0.000 0.424 126 Y N 2.185 122.505 120.300 0.035 0.000 2.391 126 Y HA 0.469 5.018 4.550 -0.002 0.000 0.341 126 Y C 0.251 176.212 175.900 0.103 0.000 0.965 126 Y CA -0.777 57.356 58.100 0.054 0.000 1.067 126 Y CB 1.925 40.432 38.460 0.078 0.000 1.199 126 Y HN 0.588 nan 8.280 nan 0.000 0.450 127 Q N 2.758 122.699 119.800 0.235 0.000 2.304 127 Q HA 0.527 4.869 4.340 0.004 0.000 0.260 127 Q C -1.727 174.375 176.000 0.169 0.000 0.965 127 Q CA -0.374 55.548 55.803 0.198 0.000 0.898 127 Q CB 0.572 29.398 28.738 0.146 0.000 1.196 127 Q HN 0.585 nan 8.270 nan 0.000 0.402 128 L N 3.648 124.965 121.223 0.157 0.000 2.388 128 L HA 0.606 4.949 4.340 0.004 0.000 0.264 128 L C -0.803 176.122 176.870 0.091 0.000 0.998 128 L CA -0.614 54.291 54.840 0.109 0.000 0.817 128 L CB 1.954 44.073 42.059 0.100 0.000 1.338 128 L HN 0.571 nan 8.230 nan 0.000 0.414 129 R N 0.460 120.997 120.500 0.062 0.000 2.621 129 R HA 0.343 4.685 4.340 0.004 0.000 0.292 129 R C -1.259 175.061 176.300 0.033 0.000 0.969 129 R CA -1.005 55.128 56.100 0.055 0.000 0.887 129 R CB 1.753 32.082 30.300 0.048 0.000 1.180 129 R HN 0.550 nan 8.270 nan 0.000 0.450 130 D N 1.537 121.952 120.400 0.025 0.000 2.581 130 D HA -0.090 4.552 4.640 0.004 0.000 0.238 130 D C 1.153 177.459 176.300 0.009 0.000 1.145 130 D CA 0.854 54.859 54.000 0.007 0.000 0.866 130 D CB 0.823 41.627 40.800 0.006 0.000 1.151 130 D HN 0.515 nan 8.370 nan 0.000 0.500 131 S N 2.754 118.455 115.700 0.002 0.000 2.337 131 S HA -0.289 4.184 4.470 0.004 0.000 0.399 131 S C 0.897 175.496 174.600 -0.001 0.000 1.134 131 S CA 2.563 60.762 58.200 -0.002 0.000 2.090 131 S CB -0.086 63.109 63.200 -0.007 0.000 1.665 131 S HN 0.801 nan 8.310 nan 0.000 0.502 136 K N -1.833 118.608 120.400 0.068 0.000 1.150 136 K HA 0.133 4.455 4.320 0.004 0.000 0.071 136 K C -0.038 176.607 176.600 0.076 0.000 2.400 136 K CA 0.799 57.123 56.287 0.062 0.000 0.997 136 K CB -0.469 32.067 32.500 0.059 0.000 2.670 136 K HN 1.343 nan 8.250 nan 0.000 0.330 137 S N 0.735 116.506 115.700 0.117 0.000 2.618 137 S HA 0.813 5.285 4.470 0.004 0.000 0.277 137 S C -0.369 174.351 174.600 0.200 0.000 1.138 137 S CA -0.064 58.223 58.200 0.144 0.000 0.844 137 S CB 2.541 65.840 63.200 0.164 0.000 1.127 137 S HN 0.721 nan 8.310 nan 0.000 0.474 138 V N -2.177 117.862 119.914 0.208 0.000 3.040 138 V HA 0.854 4.976 4.120 0.004 0.000 0.312 138 V C -0.613 175.682 176.094 0.335 0.000 1.115 138 V CA -0.940 61.538 62.300 0.296 0.000 0.998 138 V CB 0.935 32.873 31.823 0.191 0.000 1.042 138 V HN 1.161 nan 8.190 nan 0.000 0.433 139 c N 3.381 122.241 118.600 0.433 0.000 2.329 139 c HA 0.785 5.358 4.570 0.004 0.000 0.329 139 c C -0.224 174.171 174.090 0.509 0.000 1.275 139 c CA -0.389 56.202 56.329 0.438 0.000 1.726 139 c CB 0.352 43.140 42.510 0.463 0.000 2.291 139 c HN 0.916 nan 8.230 nan 0.000 0.514 140 L N 4.421 125.902 121.223 0.431 0.000 2.316 140 L HA 0.616 4.958 4.340 0.004 0.000 0.280 140 L C -0.882 176.191 176.870 0.339 0.000 1.006 140 L CA -0.161 54.920 54.840 0.402 0.000 0.836 140 L CB 0.405 42.665 42.059 0.335 0.000 1.221 140 L HN 0.624 nan 8.230 nan 0.000 0.418 141 F N 4.924 124.895 119.950 0.036 0.000 2.405 141 F HA 0.708 5.245 4.527 0.017 0.000 0.355 141 F C -0.140 175.734 175.800 0.122 0.000 1.121 141 F CA -0.188 57.661 58.000 -0.252 0.000 1.112 141 F CB 1.000 39.359 39.000 -1.069 0.000 1.126 141 F HN 0.597 nan 8.300 nan 0.000 0.481 142 T N 3.955 118.511 114.554 0.004 0.000 2.883 142 T HA 0.414 4.766 4.350 0.004 0.000 0.301 142 T C -0.926 173.666 174.700 -0.181 0.000 1.158 142 T CA -0.313 61.725 62.100 -0.104 0.000 1.007 142 T CB 1.047 69.969 68.868 0.089 0.000 1.186 142 T HN 0.577 nan 8.240 nan 0.000 0.499 143 D N 0.141 120.310 120.400 -0.385 0.000 3.099 143 D HA -0.126 4.516 4.640 0.004 0.000 0.213 143 D C -0.116 176.018 176.300 -0.276 0.000 1.121 143 D CA 1.387 55.230 54.000 -0.261 0.000 0.951 143 D CB -2.180 38.617 40.800 -0.003 0.000 1.102 143 D HN 0.511 nan 8.370 nan 0.000 0.423 144 F N 0.859 120.602 119.950 -0.345 0.000 2.380 144 F HA 0.438 4.977 4.527 0.020 0.000 0.325 144 F C 1.079 176.737 175.800 -0.236 0.000 1.136 144 F CA -1.336 56.486 58.000 -0.297 0.000 1.171 144 F CB 0.493 39.211 39.000 -0.470 0.000 1.230 144 F HN -0.159 nan 8.300 nan 0.000 0.554 145 D N 0.475 120.904 120.400 0.048 0.000 2.368 145 D HA -0.000 4.642 4.640 0.004 0.000 0.240 145 D C 0.517 176.828 176.300 0.018 0.000 1.169 145 D CA -0.295 53.685 54.000 -0.034 0.000 0.906 145 D CB 1.394 42.190 40.800 -0.006 0.000 1.187 145 D HN 0.607 nan 8.370 nan 0.000 0.435 146 S N 0.119 115.769 115.700 -0.082 0.000 2.515 146 S HA -0.114 4.358 4.470 0.004 0.000 0.231 146 S C 1.613 176.133 174.600 -0.133 0.000 0.987 146 S CA 0.406 58.495 58.200 -0.185 0.000 0.936 146 S CB -0.050 63.015 63.200 -0.225 0.000 0.766 146 S HN 0.453 nan 8.310 nan 0.000 0.528 147 Q N 0.975 120.783 119.800 0.013 0.000 2.369 147 Q HA 0.049 4.391 4.340 0.004 0.000 0.206 147 Q C 0.364 176.400 176.000 0.061 0.000 0.963 147 Q CA 0.562 56.402 55.803 0.061 0.000 0.894 147 Q CB -0.589 28.190 28.738 0.069 0.000 0.965 147 Q HN 0.367 nan 8.270 nan 0.000 0.475 148 T N 2.959 117.555 114.554 0.070 0.000 2.834 148 T HA 0.125 4.477 4.350 0.004 0.000 0.298 148 T C 0.251 174.953 174.700 0.004 0.000 0.966 148 T CA -0.152 61.967 62.100 0.031 0.000 1.141 148 T CB 0.304 69.157 68.868 -0.025 0.000 0.905 148 T HN 0.078 nan 8.240 nan 0.000 0.535 149 N N 2.452 121.159 118.700 0.012 0.000 2.421 149 N HA 0.379 5.122 4.740 0.004 0.000 0.285 149 N C -0.881 174.646 175.510 0.029 0.000 1.027 149 N CA -0.465 52.608 53.050 0.038 0.000 0.918 149 N CB 1.944 40.467 38.487 0.060 0.000 1.152 149 N HN 0.251 nan 8.380 nan 0.000 0.485 150 V N 1.740 121.692 119.914 0.063 0.000 2.328 150 V HA 0.205 4.327 4.120 0.004 0.000 0.278 150 V C 0.264 176.433 176.094 0.125 0.000 1.021 150 V CA -0.735 61.634 62.300 0.114 0.000 0.838 150 V CB 0.859 32.785 31.823 0.171 0.000 0.999 150 V HN 0.569 nan 8.190 nan 0.000 0.447 151 S N 4.999 120.763 115.700 0.106 0.000 2.533 151 S HA 0.197 4.669 4.470 0.004 0.000 0.282 151 S C -0.011 174.645 174.600 0.094 0.000 1.304 151 S CA -0.435 57.813 58.200 0.079 0.000 1.063 151 S CB 0.363 63.592 63.200 0.048 0.000 0.881 151 S HN 0.739 nan 8.310 nan 0.000 0.493 152 Q N 1.791 121.633 119.800 0.070 0.000 2.947 152 Q HA -0.154 4.188 4.340 0.004 0.000 0.078 152 Q C -0.122 175.871 176.000 -0.012 0.000 1.554 152 Q CA 0.357 56.175 55.803 0.024 0.000 0.407 152 Q CB -1.189 27.568 28.738 0.031 0.000 0.618 152 Q HN 0.859 nan 8.270 nan 0.000 0.320 153 S N 3.020 118.686 115.700 -0.057 0.000 2.592 153 S HA 0.327 4.800 4.470 0.004 0.000 0.271 153 S C 1.318 175.868 174.600 -0.083 0.000 1.326 153 S CA -0.990 57.151 58.200 -0.097 0.000 1.024 153 S CB 1.462 64.553 63.200 -0.182 0.000 0.921 153 S HN 0.382 nan 8.310 nan 0.000 0.527 154 K N 1.806 122.159 120.400 -0.079 0.000 1.965 154 K HA -0.052 4.270 4.320 0.004 0.000 0.214 154 K C 0.521 177.067 176.600 -0.091 0.000 1.042 154 K CA 1.166 57.410 56.287 -0.071 0.000 0.950 154 K CB -1.052 31.418 32.500 -0.050 0.000 0.733 154 K HN 0.879 nan 8.250 nan 0.000 0.441 155 D N 0.183 120.518 120.400 -0.109 0.000 2.341 155 D HA 0.123 4.765 4.640 0.004 0.000 0.245 155 D C 0.344 176.498 176.300 -0.242 0.000 1.106 155 D CA 0.086 53.997 54.000 -0.148 0.000 0.905 155 D CB 1.796 42.514 40.800 -0.137 0.000 1.202 155 D HN 0.154 nan 8.370 nan 0.000 0.426 156 S N 1.329 116.865 115.700 -0.273 0.000 4.129 156 S HA -0.188 4.285 4.470 0.004 0.000 0.254 156 S C 0.658 175.052 174.600 -0.342 0.000 1.852 156 S CA 0.866 58.930 58.200 -0.227 0.000 4.219 156 S CB -1.532 61.581 63.200 -0.146 0.000 0.225 156 S HN 0.763 nan 8.310 nan 0.000 0.455 157 D N 1.727 121.920 120.400 -0.345 0.000 2.350 157 D HA 0.256 4.899 4.640 0.004 0.000 0.213 157 D C 0.495 176.374 176.300 -0.702 0.000 1.031 157 D CA 1.096 54.857 54.000 -0.398 0.000 0.861 157 D CB 0.452 41.120 40.800 -0.219 0.000 0.926 157 D HN 0.536 nan 8.370 nan 0.000 0.520 158 V N -0.654 118.773 119.914 -0.812 0.000 2.680 158 V HA 0.542 4.664 4.120 0.004 0.000 0.309 158 V C -1.663 173.740 176.094 -1.152 0.000 1.052 158 V CA -0.789 60.920 62.300 -0.986 0.000 0.908 158 V CB 1.686 33.119 31.823 -0.649 0.000 1.001 158 V HN -0.131 nan 8.190 nan 0.000 0.431 159 Y N 5.013 124.799 120.300 -0.857 0.000 2.393 159 Y HA 0.768 5.320 4.550 0.003 0.000 0.341 159 Y C 0.108 175.618 175.900 -0.651 0.000 0.988 159 Y CA -1.023 56.547 58.100 -0.882 0.000 1.078 159 Y CB 1.928 39.426 38.460 -1.604 0.000 1.203 159 Y HN 0.590 nan 8.280 nan 0.000 0.453 160 I N 2.997 123.457 120.570 -0.184 0.000 2.478 160 I HA 0.263 4.435 4.170 0.004 0.000 0.287 160 I C -0.075 176.118 176.117 0.127 0.000 1.042 160 I CA -0.840 60.455 61.300 -0.007 0.000 1.067 160 I CB 2.111 40.095 38.000 -0.026 0.000 1.233 160 I HN 0.690 nan 8.210 nan 0.000 0.431 161 T N 0.465 115.172 114.554 0.255 0.000 2.828 161 T HA 0.220 4.572 4.350 0.004 0.000 0.290 161 T C -0.026 174.816 174.700 0.236 0.000 1.019 161 T CA -0.452 61.802 62.100 0.257 0.000 1.031 161 T CB 1.341 70.393 68.868 0.306 0.000 1.001 161 T HN 0.482 nan 8.240 nan 0.000 0.531 162 D N 0.157 120.675 120.400 0.196 0.000 2.371 162 D HA 0.225 4.867 4.640 0.004 0.000 0.242 162 D C 0.370 176.796 176.300 0.209 0.000 1.218 162 D CA -0.357 53.755 54.000 0.186 0.000 0.945 162 D CB 0.613 41.504 40.800 0.152 0.000 1.137 162 D HN 0.640 nan 8.370 nan 0.000 0.464 163 K N 0.004 120.529 120.400 0.208 0.000 2.258 163 K HA 0.381 4.703 4.320 0.004 0.000 0.264 163 K C -0.881 175.804 176.600 0.142 0.000 1.007 163 K CA -0.662 55.753 56.287 0.214 0.000 0.941 163 K CB 0.948 33.600 32.500 0.254 0.000 0.966 163 K HN 0.193 nan 8.250 nan 0.000 0.480 164 C N 1.876 121.232 119.300 0.094 0.000 2.686 164 C HA 0.375 4.837 4.460 0.004 0.000 0.318 164 C C -0.910 174.072 174.990 -0.013 0.000 1.160 164 C CA -0.593 58.459 59.018 0.057 0.000 1.396 164 C CB 1.446 29.229 27.740 0.071 0.000 1.924 164 C HN 0.635 nan 8.230 nan 0.000 0.471 165 V N 6.590 126.494 119.914 -0.017 0.000 2.370 165 V HA 0.493 4.615 4.120 0.004 0.000 0.279 165 V C -0.060 176.007 176.094 -0.045 0.000 1.029 165 V CA -0.376 61.883 62.300 -0.067 0.000 0.870 165 V CB 1.039 32.832 31.823 -0.050 0.000 0.984 165 V HN 0.730 nan 8.190 nan 0.000 0.451 166 L N 1.917 123.102 121.223 -0.063 0.000 2.334 166 L HA 0.907 5.250 4.340 0.004 0.000 0.272 166 L C -0.532 176.314 176.870 -0.040 0.000 1.020 166 L CA -0.244 54.580 54.840 -0.028 0.000 0.812 166 L CB 1.458 43.519 42.059 0.003 0.000 1.264 166 L HN 0.465 nan 8.230 nan 0.000 0.439 167 D N 2.982 123.379 120.400 -0.005 0.000 2.469 167 D HA 0.379 5.021 4.640 0.004 0.000 0.251 167 D C -0.981 175.350 176.300 0.052 0.000 1.173 167 D CA -0.252 53.751 54.000 0.004 0.000 0.882 167 D CB 1.147 41.945 40.800 -0.004 0.000 1.129 167 D HN 0.702 nan 8.370 nan 0.000 0.549 168 M N 4.363 124.035 119.600 0.119 0.000 2.557 168 M HA 0.228 4.710 4.480 0.004 0.000 0.328 168 M C 1.587 177.944 176.300 0.095 0.000 1.423 168 M CA -0.221 55.152 55.300 0.122 0.000 1.418 168 M CB 0.738 33.451 32.600 0.188 0.000 1.381 168 M HN 0.192 nan 8.290 nan 0.000 0.467 169 R N 0.362 120.895 120.500 0.055 0.000 2.091 169 R HA -0.135 4.208 4.340 0.004 0.000 0.238 169 R C 2.344 178.668 176.300 0.040 0.000 1.136 169 R CA 1.951 58.076 56.100 0.041 0.000 0.959 169 R CB -0.411 29.904 30.300 0.025 0.000 0.856 169 R HN 0.714 nan 8.270 nan 0.000 0.437 170 S N 0.447 116.167 115.700 0.033 0.000 2.423 170 S HA -0.068 4.404 4.470 0.004 0.000 0.231 170 S C 1.877 176.495 174.600 0.029 0.000 1.014 170 S CA 0.875 59.089 58.200 0.023 0.000 0.965 170 S CB -0.039 63.168 63.200 0.011 0.000 0.785 170 S HN 0.223 nan 8.310 nan 0.000 0.495 171 M N 1.002 120.629 119.600 0.045 0.000 2.561 171 M HA 0.165 4.647 4.480 0.004 0.000 0.238 171 M C 0.250 176.614 176.300 0.107 0.000 1.131 171 M CA 0.364 55.697 55.300 0.054 0.000 1.046 171 M CB -0.379 32.236 32.600 0.025 0.000 1.532 171 M HN 0.174 nan 8.290 nan 0.000 0.497 172 D N 1.268 121.727 120.400 0.099 0.000 2.686 172 D HA -0.243 4.400 4.640 0.004 0.000 0.235 172 D C -1.175 175.212 176.300 0.145 0.000 1.160 172 D CA 0.700 54.758 54.000 0.095 0.000 0.645 172 D CB -0.915 39.926 40.800 0.069 0.000 1.039 172 D HN 0.370 nan 8.370 nan 0.000 0.423 173 F N 0.521 120.461 119.950 -0.016 0.000 2.536 173 F HA 0.494 5.020 4.527 -0.002 0.000 0.322 173 F C -0.526 175.249 175.800 -0.041 0.000 1.144 173 F CA -0.801 57.180 58.000 -0.032 0.000 0.924 173 F CB 1.097 40.075 39.000 -0.037 0.000 1.181 173 F HN -0.215 nan 8.300 nan 0.000 0.438 174 K N 3.831 123.805 120.400 -0.709 0.000 2.203 174 K HA 0.753 5.075 4.320 0.004 0.000 0.251 174 K C -1.114 174.939 176.600 -0.913 0.000 0.944 174 K CA -0.968 54.967 56.287 -0.586 0.000 0.829 174 K CB 2.105 34.415 32.500 -0.317 0.000 1.125 174 K HN 0.666 nan 8.250 nan 0.000 0.430 175 S N 1.030 116.403 115.700 -0.545 0.000 2.536 175 S HA 0.412 4.884 4.470 0.004 0.000 0.271 175 S C -0.922 173.448 174.600 -0.384 0.000 1.134 175 S CA -1.196 56.720 58.200 -0.473 0.000 0.897 175 S CB 1.189 64.234 63.200 -0.259 0.000 1.094 175 S HN 0.458 nan 8.310 nan 0.000 0.473 176 N N 1.636 119.990 118.700 -0.576 0.000 2.524 176 N HA 0.690 5.432 4.740 0.004 0.000 0.283 176 N C -0.338 174.737 175.510 -0.725 0.000 1.142 176 N CA -0.170 52.456 53.050 -0.708 0.000 0.984 176 N CB 1.696 39.438 38.487 -1.241 0.000 1.155 176 N HN 0.948 nan 8.380 nan 0.000 0.467 177 S N -0.932 114.568 115.700 -0.333 0.000 2.596 177 S HA 0.860 5.332 4.470 0.004 0.000 0.270 177 S C -1.457 173.269 174.600 0.209 0.000 1.155 177 S CA -0.950 57.222 58.200 -0.047 0.000 0.827 177 S CB 1.799 65.008 63.200 0.017 0.000 1.130 177 S HN 0.691 nan 8.310 nan 0.000 0.467 178 A N 0.727 123.739 122.820 0.321 0.000 2.539 178 A HA 0.854 5.176 4.320 0.004 0.000 0.296 178 A C -1.280 176.603 177.584 0.499 0.000 1.073 178 A CA -0.811 51.464 52.037 0.396 0.000 0.700 178 A CB 1.716 20.992 19.000 0.460 0.000 1.296 178 A HN 1.238 nan 8.150 nan 0.000 0.405 179 V N 0.482 120.702 119.914 0.509 0.000 2.628 179 V HA 0.828 4.950 4.120 0.004 0.000 0.306 179 V C 0.271 176.717 176.094 0.586 0.000 1.045 179 V CA -0.039 62.589 62.300 0.546 0.000 0.905 179 V CB 1.591 33.657 31.823 0.405 0.000 0.997 179 V HN 1.521 nan 8.190 nan 0.000 0.436 180 A N 4.098 127.248 122.820 0.549 0.000 2.435 180 A HA 1.014 5.337 4.320 0.004 0.000 0.304 180 A C -1.386 176.487 177.584 0.482 0.000 1.064 180 A CA -0.583 51.633 52.037 0.298 0.000 0.727 180 A CB 1.593 20.465 19.000 -0.214 0.000 1.284 180 A HN 1.393 nan 8.150 nan 0.000 0.415 181 W N 0.514 121.768 121.300 -0.077 0.000 3.005 181 W HA 0.784 5.444 4.660 -0.000 0.000 0.343 181 W C -0.870 175.268 176.519 -0.635 0.000 1.243 181 W CA -0.294 56.900 57.345 -0.251 0.000 1.186 181 W CB 0.818 30.273 29.460 -0.008 0.000 1.453 181 W HN 1.112 nan 8.180 nan 0.000 0.575 182 S N -0.500 114.837 115.700 -0.605 0.000 2.570 182 S HA 0.351 4.823 4.470 0.004 0.000 0.270 182 S C -0.523 174.043 174.600 -0.056 0.000 1.149 182 S CA -0.546 57.324 58.200 -0.550 0.000 0.837 182 S CB 1.369 64.008 63.200 -0.935 0.000 1.124 182 S HN 0.649 nan 8.310 nan 0.000 0.465 183 N N 0.998 119.703 118.700 0.009 0.000 2.424 183 N HA 0.124 4.866 4.740 0.004 0.000 0.178 183 N C 0.323 175.860 175.510 0.045 0.000 1.060 183 N CA 0.043 53.142 53.050 0.082 0.000 0.901 183 N CB 0.155 38.705 38.487 0.104 0.000 0.979 183 N HN 0.423 nan 8.380 nan 0.000 0.451 184 K N 0.958 121.357 120.400 -0.001 0.000 2.219 184 K HA 0.080 4.402 4.320 0.004 0.000 0.258 184 K C 1.082 177.728 176.600 0.076 0.000 1.008 184 K CA -0.082 56.218 56.287 0.022 0.000 0.928 184 K CB 0.715 33.210 32.500 -0.008 0.000 0.983 184 K HN 0.035 nan 8.250 nan 0.000 0.484 185 S N 1.340 117.080 115.700 0.066 0.000 2.387 185 S HA -0.105 4.367 4.470 0.004 0.000 0.226 185 S C 1.019 175.672 174.600 0.088 0.000 1.026 185 S CA 1.120 59.364 58.200 0.074 0.000 0.972 185 S CB -0.133 63.095 63.200 0.047 0.000 0.814 185 S HN 0.657 nan 8.310 nan 0.000 0.477 186 D N 0.930 121.379 120.400 0.081 0.000 2.264 186 D HA 0.148 4.790 4.640 0.004 0.000 0.208 186 D C 0.304 176.660 176.300 0.093 0.000 0.966 186 D CA 0.185 54.224 54.000 0.065 0.000 0.864 186 D CB -0.437 40.388 40.800 0.042 0.000 0.933 186 D HN 0.498 nan 8.370 nan 0.000 0.499 187 F N 0.783 120.722 119.950 -0.019 0.000 2.608 187 F HA 0.224 4.752 4.527 0.001 0.000 0.380 187 F C 0.227 176.027 175.800 0.000 0.000 1.083 187 F CA -0.259 57.727 58.000 -0.022 0.000 1.266 187 F CB 0.411 39.399 39.000 -0.019 0.000 1.076 187 F HN -0.129 nan 8.300 nan 0.000 0.574 188 A N 4.972 127.361 122.820 -0.718 0.000 2.475 188 A HA 0.417 4.739 4.320 0.004 0.000 0.301 188 A C 0.124 177.273 177.584 -0.725 0.000 1.059 188 A CA -0.722 50.991 52.037 -0.539 0.000 0.710 188 A CB 0.766 19.614 19.000 -0.254 0.000 1.288 188 A HN 0.962 nan 8.150 nan 0.000 0.408 189 c N 0.803 119.187 118.600 -0.359 0.000 2.432 189 c HA 0.073 4.645 4.570 0.004 0.000 0.280 189 c C 2.990 177.109 174.090 0.048 0.000 1.353 189 c CA 1.390 57.640 56.329 -0.132 0.000 1.766 189 c CB -1.445 41.106 42.510 0.068 0.000 1.924 189 c HN 0.946 nan 8.230 nan 0.000 0.509 190 A N 2.259 125.068 122.820 -0.020 0.000 1.978 190 A HA -0.199 4.123 4.320 0.004 0.000 0.220 190 A C 1.922 179.409 177.584 -0.162 0.000 1.170 190 A CA 2.014 53.991 52.037 -0.100 0.000 0.636 190 A CB -0.657 18.217 19.000 -0.210 0.000 0.810 190 A HN 0.879 nan 8.150 nan 0.000 0.448 191 N N -1.130 117.459 118.700 -0.184 0.000 2.205 191 N HA 0.256 4.999 4.740 0.004 0.000 0.201 191 N C 1.568 176.985 175.510 -0.156 0.000 1.128 191 N CA 0.775 53.724 53.050 -0.168 0.000 0.867 191 N CB 0.080 38.464 38.487 -0.173 0.000 0.996 191 N HN 0.283 nan 8.380 nan 0.000 0.503 192 A N 1.468 124.159 122.820 -0.215 0.000 1.892 192 A HA -0.090 4.232 4.320 0.004 0.000 0.218 192 A C 0.959 178.336 177.584 -0.345 0.000 1.188 192 A CA 1.096 52.968 52.037 -0.274 0.000 0.631 192 A CB -0.793 18.026 19.000 -0.302 0.000 0.822 192 A HN 0.311 nan 8.150 nan 0.000 0.447 193 F N -0.130 119.801 119.950 -0.032 0.000 2.730 193 F HA 0.210 4.738 4.527 0.002 0.000 0.295 193 F C 1.423 177.162 175.800 -0.101 0.000 1.143 193 F CA -0.503 57.444 58.000 -0.089 0.000 1.367 193 F CB -0.135 38.715 39.000 -0.250 0.000 0.970 193 F HN 0.090 nan 8.300 nan 0.000 0.514 194 N N 1.189 119.897 118.700 0.013 0.000 2.104 194 N HA -0.202 4.540 4.740 0.004 0.000 0.190 194 N C 1.534 177.036 175.510 -0.014 0.000 1.024 194 N CA 1.416 54.455 53.050 -0.019 0.000 0.853 194 N CB -0.421 38.036 38.487 -0.050 0.000 1.008 194 N HN 0.445 nan 8.380 nan 0.000 0.424 195 N N -0.536 118.158 118.700 -0.011 0.000 2.515 195 N HA -0.005 4.737 4.740 0.004 0.000 0.191 195 N C -0.420 175.098 175.510 0.013 0.000 1.182 195 N CA 0.136 53.182 53.050 -0.006 0.000 0.879 195 N CB 0.195 38.672 38.487 -0.017 0.000 0.984 195 N HN -0.096 nan 8.380 nan 0.000 0.453 196 S N 0.911 116.627 115.700 0.027 0.000 2.549 196 S HA 0.461 4.934 4.470 0.004 0.000 0.297 196 S C 0.214 174.809 174.600 -0.008 0.000 1.115 196 S CA -0.717 57.498 58.200 0.026 0.000 1.059 196 S CB 1.673 64.906 63.200 0.056 0.000 1.046 196 S HN 0.118 nan 8.310 nan 0.000 0.506 197 I N 3.977 124.543 120.570 -0.006 0.000 2.294 197 I HA 0.269 4.441 4.170 0.004 0.000 0.295 197 I C 0.131 176.233 176.117 -0.024 0.000 1.098 197 I CA -0.029 61.265 61.300 -0.010 0.000 1.277 197 I CB -0.346 37.657 38.000 0.006 0.000 1.434 197 I HN 0.505 nan 8.210 nan 0.000 0.498 198 I N 4.826 125.365 120.570 -0.052 0.000 2.707 198 I HA 0.690 4.862 4.170 0.004 0.000 0.309 198 I C -2.472 173.652 176.117 0.012 0.000 1.001 198 I CA -2.622 58.636 61.300 -0.070 0.000 1.129 198 I CB 1.060 38.874 38.000 -0.309 0.000 1.308 198 I HN 0.177 nan 8.210 nan 0.000 0.466 199 P HA 0.076 nan 4.420 nan 0.000 0.266 199 P C -0.068 177.280 177.300 0.080 0.000 1.195 199 P CA 0.129 63.280 63.100 0.084 0.000 0.768 199 P CB 0.579 32.353 31.700 0.123 0.000 0.838 200 E N 1.533 121.772 120.200 0.064 0.000 2.333 200 E HA -0.168 4.184 4.350 0.004 0.000 0.198 200 E C 0.692 177.346 176.600 0.090 0.000 1.007 200 E CA 1.254 57.691 56.400 0.062 0.000 0.845 200 E CB -0.182 29.542 29.700 0.041 0.000 0.766 200 E HN 0.502 nan 8.360 nan 0.000 0.507 201 D N -1.829 118.633 120.400 0.103 0.000 2.599 201 D HA -0.005 4.637 4.640 0.004 0.000 0.249 201 D C -0.687 175.702 176.300 0.147 0.000 1.313 201 D CA -0.224 53.849 54.000 0.123 0.000 0.815 201 D CB -0.784 40.070 40.800 0.090 0.000 1.077 201 D HN -0.228 nan 8.370 nan 0.000 0.492 202 T N 1.624 116.270 114.554 0.153 0.000 2.270 202 T HA -0.247 4.105 4.350 0.004 0.000 0.316 202 T C -0.159 174.659 174.700 0.197 0.000 1.081 202 T CA 0.176 62.363 62.100 0.146 0.000 3.303 202 T CB -1.137 67.787 68.868 0.093 0.000 0.833 202 T HN 0.237 nan 8.240 nan 0.000 0.294 203 F N 4.880 124.784 119.950 -0.077 0.000 2.444 203 F HA 0.519 5.046 4.527 0.000 0.000 0.360 203 F C -0.462 175.191 175.800 -0.245 0.000 1.106 203 F CA -1.788 56.172 58.000 -0.067 0.000 1.170 203 F CB 0.133 39.099 39.000 -0.058 0.000 1.113 203 F HN 0.440 nan 8.300 nan 0.000 0.521 204 F N 7.533 127.203 119.950 -0.465 0.000 2.359 204 F HA 0.402 4.935 4.527 0.009 0.000 0.370 204 F C -1.944 173.486 175.800 -0.617 0.000 1.077 204 F CA -2.084 55.639 58.000 -0.461 0.000 1.136 204 F CB 0.208 39.065 39.000 -0.238 0.000 1.387 204 F HN 0.385 nan 8.300 nan 0.000 0.468 205 P HA 0.310 nan 4.420 nan 0.000 0.272 205 P C -0.518 176.705 177.300 -0.129 0.000 1.223 205 P CA -0.208 62.621 63.100 -0.451 0.000 0.784 205 P CB 1.195 32.738 31.700 -0.260 0.000 0.923 206 S N 0.000 115.666 115.700 -0.057 0.000 2.498 206 S HA 0.000 4.472 4.470 0.004 0.000 0.327 206 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 206 S CB 0.000 63.221 63.200 0.034 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517