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 3ls3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTMAF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMIYEDGGIC DATA SEQUENCE NATNDITLDG DCYICEIRFD GVNFPANGPV MQKRTVKWEL STEKLYVRDG DATA SEQUENCE VLKSDGNYAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHSV DHHIEIISHD DATA SEQUENCE KDYSNVNLHE HAEAHSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.065 0.000 1.055 2 S CA 0.000 58.242 58.200 0.070 0.000 1.107 2 S CB 0.000 63.266 63.200 0.110 0.000 0.593 3 V N -1.044 118.907 119.914 0.062 0.000 3.510 3 V HA 0.276 4.396 4.120 0.000 0.000 0.270 3 V C 0.334 176.424 176.094 -0.007 0.000 1.201 3 V CA 0.703 63.020 62.300 0.027 0.000 1.166 3 V CB -0.688 31.158 31.823 0.039 0.000 0.825 3 V HN 0.668 nan 8.190 nan 0.000 0.484 4 I N 2.419 123.019 120.570 0.050 0.000 2.291 4 I HA 0.420 4.590 4.170 0.000 0.000 0.292 4 I C 0.455 176.678 176.117 0.176 0.000 1.064 4 I CA -0.306 61.015 61.300 0.036 0.000 1.269 4 I CB 0.171 38.177 38.000 0.010 0.000 1.418 4 I HN 0.344 nan 8.210 nan 0.000 0.485 5 K N 7.388 127.853 120.400 0.108 0.000 2.090 5 K HA 0.360 4.680 4.320 0.000 0.000 0.249 5 K C -1.564 175.202 176.600 0.276 0.000 0.995 5 K CA -1.451 54.939 56.287 0.172 0.000 0.914 5 K CB 0.869 33.414 32.500 0.075 0.000 1.057 5 K HN 0.129 nan 8.250 nan 0.000 0.462 6 P HA -0.097 nan 4.420 nan 0.000 0.219 6 P C -0.629 176.804 177.300 0.223 0.000 1.150 6 P CA 1.333 64.629 63.100 0.326 0.000 0.814 6 P CB 0.316 32.136 31.700 0.199 0.000 0.787 7 D N -0.302 120.192 120.400 0.156 0.000 2.492 7 D HA 0.322 4.962 4.640 0.000 0.000 0.248 7 D C 0.004 176.374 176.300 0.117 0.000 1.101 7 D CA -0.078 54.000 54.000 0.131 0.000 0.840 7 D CB 1.395 42.248 40.800 0.088 0.000 1.209 7 D HN -0.109 nan 8.370 nan 0.000 0.524 8 M N 1.075 120.778 119.600 0.172 0.000 2.644 8 M HA 0.391 4.871 4.480 0.000 0.000 0.304 8 M C 0.020 176.426 176.300 0.177 0.000 1.215 8 M CA -0.640 54.754 55.300 0.157 0.000 0.871 8 M CB 2.536 35.288 32.600 0.254 0.000 1.740 8 M HN 0.011 nan 8.290 nan 0.000 0.464 9 K N 0.971 121.437 120.400 0.109 0.000 2.139 9 K HA 0.870 5.190 4.320 0.000 0.000 0.243 9 K C -0.991 175.726 176.600 0.196 0.000 0.983 9 K CA -0.663 55.689 56.287 0.107 0.000 0.890 9 K CB 1.904 34.430 32.500 0.043 0.000 1.090 9 K HN 0.518 nan 8.250 nan 0.000 0.445 10 I N 1.246 121.911 120.570 0.159 0.000 2.569 10 I HA 0.321 4.491 4.170 0.000 0.000 0.290 10 I C -0.986 175.205 176.117 0.123 0.000 1.088 10 I CA -0.736 60.684 61.300 0.201 0.000 1.047 10 I CB 2.112 40.219 38.000 0.179 0.000 1.237 10 I HN 0.324 nan 8.210 nan 0.000 0.421 11 K N 6.542 127.021 120.400 0.131 0.000 2.443 11 K HA 0.797 5.117 4.320 0.000 0.000 0.252 11 K C -1.572 175.097 176.600 0.116 0.000 0.933 11 K CA -0.718 55.627 56.287 0.096 0.000 0.792 11 K CB 2.711 35.254 32.500 0.073 0.000 1.185 11 K HN 0.451 nan 8.250 nan 0.000 0.425 12 L N -0.771 120.518 121.223 0.111 0.000 2.415 12 L HA 0.696 5.036 4.340 0.000 0.000 0.256 12 L C -1.173 175.777 176.870 0.134 0.000 1.010 12 L CA -0.855 54.068 54.840 0.139 0.000 0.826 12 L CB 2.082 44.264 42.059 0.204 0.000 1.405 12 L HN 0.598 nan 8.230 nan 0.000 0.410 13 R N 2.391 122.973 120.500 0.136 0.000 2.533 13 R HA 0.717 5.057 4.340 0.000 0.000 0.288 13 R C -1.723 174.665 176.300 0.147 0.000 1.039 13 R CA -0.680 55.502 56.100 0.136 0.000 0.909 13 R CB 1.838 32.187 30.300 0.081 0.000 1.195 13 R HN 1.006 nan 8.270 nan 0.000 0.438 14 M N 3.616 123.344 119.600 0.212 0.000 2.268 14 M HA 0.389 4.869 4.480 0.000 0.000 0.344 14 M C -1.240 175.083 176.300 0.038 0.000 1.106 14 M CA -0.207 55.186 55.300 0.154 0.000 1.010 14 M CB 1.589 34.352 32.600 0.273 0.000 1.649 14 M HN 0.643 nan 8.290 nan 0.000 0.443 15 E N 2.721 122.880 120.200 -0.069 0.000 2.238 15 E HA 0.807 5.157 4.350 0.000 0.000 0.267 15 E C -0.627 175.777 176.600 -0.326 0.000 0.887 15 E CA -0.765 55.519 56.400 -0.194 0.000 0.769 15 E CB 2.447 32.078 29.700 -0.116 0.000 1.187 15 E HN 0.936 nan 8.360 nan 0.000 0.416 16 G N 0.471 108.880 108.800 -0.652 0.000 2.489 16 G HA2 0.700 4.660 3.960 0.000 0.000 0.305 16 G HA3 0.700 4.660 3.960 0.000 0.000 0.305 16 G C -1.822 172.747 174.900 -0.551 0.000 1.311 16 G CA -0.137 44.611 45.100 -0.586 0.000 0.813 16 G HN 0.597 nan 8.290 nan 0.000 0.480 17 A N -1.340 121.454 122.820 -0.044 0.000 2.589 17 A HA 0.796 5.117 4.320 0.000 0.000 0.296 17 A C -1.635 176.178 177.584 0.382 0.000 1.062 17 A CA -0.489 51.696 52.037 0.246 0.000 0.686 17 A CB 1.901 20.968 19.000 0.113 0.000 1.282 17 A HN 1.635 nan 8.150 nan 0.000 0.404 18 V N 2.200 122.321 119.914 0.346 0.000 2.577 18 V HA 0.399 4.519 4.120 0.000 0.000 0.303 18 V C -0.078 176.115 176.094 0.165 0.000 1.042 18 V CA -0.613 61.749 62.300 0.102 0.000 0.872 18 V CB 1.486 32.973 31.823 -0.560 0.000 0.998 18 V HN 1.010 nan 8.190 nan 0.000 0.423 19 N N 3.687 122.492 118.700 0.175 0.000 2.710 19 N HA -0.219 4.521 4.740 0.000 0.000 0.249 19 N C 1.188 176.791 175.510 0.155 0.000 1.059 19 N CA 1.874 55.019 53.050 0.158 0.000 0.720 19 N CB -1.051 37.533 38.487 0.162 0.000 0.983 19 N HN 1.579 nan 8.380 nan 0.000 0.544 20 G N -1.504 107.386 108.800 0.151 0.000 2.184 20 G HA2 -0.379 3.581 3.960 0.000 0.000 0.264 20 G HA3 -0.379 3.581 3.960 0.000 0.000 0.264 20 G C -0.134 174.874 174.900 0.180 0.000 0.975 20 G CA 0.697 45.876 45.100 0.132 0.000 0.642 20 G HN 0.919 nan 8.290 nan 0.000 0.536 21 H N 2.297 121.464 119.070 0.161 0.000 2.705 21 H HA 0.551 5.107 4.556 0.000 0.000 0.291 21 H C -2.037 173.468 175.328 0.295 0.000 1.085 21 H CA -1.335 54.837 56.048 0.206 0.000 1.357 21 H CB 1.485 31.390 29.762 0.238 0.000 1.419 21 H HN 0.208 nan 8.280 nan 0.000 0.462 22 P HA 0.194 nan 4.420 nan 0.000 0.281 22 P C -1.225 176.163 177.300 0.147 0.000 1.249 22 P CA -0.280 62.840 63.100 0.034 0.000 0.810 22 P CB 1.143 32.809 31.700 -0.056 0.000 1.008 23 F N -1.423 118.578 119.950 0.085 0.000 2.745 23 F HA 0.862 5.389 4.527 -0.000 0.000 0.316 23 F C -1.939 173.931 175.800 0.115 0.000 1.155 23 F CA -1.471 56.603 58.000 0.124 0.000 0.937 23 F CB 0.893 40.044 39.000 0.252 0.000 1.361 23 F HN 0.495 nan 8.300 nan 0.000 0.472 24 A N 1.461 124.432 122.820 0.253 0.000 2.520 24 A HA 0.850 5.170 4.320 0.000 0.000 0.298 24 A C -1.747 176.014 177.584 0.296 0.000 1.051 24 A CA -0.686 51.443 52.037 0.154 0.000 0.690 24 A CB 1.418 20.460 19.000 0.070 0.000 1.281 24 A HN 0.820 nan 8.150 nan 0.000 0.402 25 I N 1.038 121.792 120.570 0.306 0.000 2.619 25 I HA 0.409 4.579 4.170 0.000 0.000 0.292 25 I C -0.437 175.812 176.117 0.219 0.000 1.100 25 I CA -0.283 61.198 61.300 0.301 0.000 1.043 25 I CB 2.516 40.786 38.000 0.451 0.000 1.239 25 I HN 0.733 nan 8.210 nan 0.000 0.420 26 E N 2.980 123.258 120.200 0.131 0.000 2.212 26 E HA 0.706 5.056 4.350 0.000 0.000 0.268 26 E C -0.534 176.082 176.600 0.026 0.000 0.902 26 E CA -0.771 55.682 56.400 0.089 0.000 0.779 26 E CB 2.644 32.386 29.700 0.071 0.000 1.172 26 E HN 0.762 nan 8.360 nan 0.000 0.409 27 G N 0.444 109.257 108.800 0.021 0.000 2.571 27 G HA2 0.561 4.521 3.960 0.000 0.000 0.304 27 G HA3 0.561 4.521 3.960 0.000 0.000 0.304 27 G C -1.002 173.904 174.900 0.010 0.000 1.314 27 G CA -0.647 44.436 45.100 -0.029 0.000 0.975 27 G HN 0.350 nan 8.290 nan 0.000 0.485 28 V N -0.352 119.559 119.914 -0.004 0.000 2.656 28 V HA 1.041 5.161 4.120 0.000 0.000 0.307 28 V C 0.189 176.278 176.094 -0.009 0.000 1.051 28 V CA -0.044 62.262 62.300 0.009 0.000 0.893 28 V CB 1.340 33.169 31.823 0.010 0.000 0.999 28 V HN 1.442 nan 8.190 nan 0.000 0.426 29 G N 2.984 111.783 108.800 -0.002 0.000 2.721 29 G HA2 0.777 4.738 3.960 0.000 0.000 0.296 29 G HA3 0.777 4.738 3.960 0.000 0.000 0.296 29 G C -1.835 173.044 174.900 -0.035 0.000 1.383 29 G CA -0.985 44.091 45.100 -0.041 0.000 0.788 29 G HN 0.885 nan 8.290 nan 0.000 0.500 30 L N -0.480 120.687 121.223 -0.094 0.000 2.409 30 L HA 0.823 5.163 4.340 0.000 0.000 0.262 30 L C 0.262 177.019 176.870 -0.189 0.000 0.992 30 L CA -0.762 54.035 54.840 -0.071 0.000 0.817 30 L CB 2.519 44.551 42.059 -0.046 0.000 1.350 30 L HN 0.944 nan 8.230 nan 0.000 0.411 31 G N 0.926 109.659 108.800 -0.113 0.000 2.695 31 G HA2 0.593 4.553 3.960 0.000 0.000 0.290 31 G HA3 0.593 4.553 3.960 0.000 0.000 0.290 31 G C -1.727 173.283 174.900 0.183 0.000 1.410 31 G CA -0.559 44.404 45.100 -0.227 0.000 0.844 31 G HN 0.406 nan 8.290 nan 0.000 0.478 32 K N 1.483 122.014 120.400 0.217 0.000 2.527 32 K HA 0.286 4.606 4.320 0.000 0.000 0.240 32 K C -2.030 174.750 176.600 0.300 0.000 0.989 32 K CA -1.628 54.811 56.287 0.253 0.000 0.985 32 K CB 3.000 35.600 32.500 0.166 0.000 1.221 32 K HN 0.086 nan 8.250 nan 0.000 0.458 33 P HA -0.121 nan 4.420 nan 0.000 0.217 33 P C 0.503 177.666 177.300 -0.229 0.000 1.150 33 P CA 1.177 64.169 63.100 -0.180 0.000 0.832 33 P CB 0.148 31.476 31.700 -0.620 0.000 0.787 34 F N -0.627 119.392 119.950 0.116 0.000 2.512 34 F HA 0.010 4.536 4.527 -0.000 0.000 0.296 34 F C 2.129 177.994 175.800 0.109 0.000 1.110 34 F CA 0.697 58.758 58.000 0.102 0.000 1.446 34 F CB -0.464 38.582 39.000 0.077 0.000 1.092 34 F HN -0.126 nan 8.300 nan 0.000 0.554 35 E N 0.036 120.389 120.200 0.255 0.000 2.442 35 E HA 0.107 4.457 4.350 0.000 0.000 0.195 35 E C 1.712 178.412 176.600 0.167 0.000 1.030 35 E CA 0.725 57.240 56.400 0.191 0.000 0.869 35 E CB -0.165 29.637 29.700 0.170 0.000 0.857 35 E HN 0.311 nan 8.360 nan 0.000 0.505 36 G N 2.257 111.160 108.800 0.171 0.000 2.272 36 G HA2 -0.302 3.658 3.960 0.000 0.000 0.280 36 G HA3 -0.302 3.658 3.960 0.000 0.000 0.280 36 G C -0.124 174.858 174.900 0.136 0.000 1.067 36 G CA 0.678 45.875 45.100 0.161 0.000 0.902 36 G HN 0.167 nan 8.290 nan 0.000 0.500 37 K N -0.218 120.241 120.400 0.097 0.000 2.422 37 K HA 0.645 4.965 4.320 0.000 0.000 0.251 37 K C 0.018 176.473 176.600 -0.242 0.000 0.933 37 K CA -0.801 55.440 56.287 -0.077 0.000 0.798 37 K CB 1.967 34.460 32.500 -0.012 0.000 1.238 37 K HN 0.562 nan 8.250 nan 0.000 0.428 38 Q N -0.171 119.380 119.800 -0.414 0.000 2.462 38 Q HA 0.624 4.964 4.340 0.000 0.000 0.285 38 Q C -1.478 174.219 176.000 -0.505 0.000 1.035 38 Q CA -1.002 54.467 55.803 -0.558 0.000 0.799 38 Q CB 2.273 30.485 28.738 -0.878 0.000 1.452 38 Q HN 0.438 nan 8.270 nan 0.000 0.404 39 S N 1.781 117.202 115.700 -0.466 0.000 2.540 39 S HA 0.847 5.317 4.470 0.000 0.000 0.275 39 S C -1.074 173.389 174.600 -0.228 0.000 1.123 39 S CA -0.693 57.229 58.200 -0.463 0.000 0.907 39 S CB 1.369 64.154 63.200 -0.692 0.000 1.081 39 S HN 0.754 nan 8.310 nan 0.000 0.476 40 M N 1.942 121.475 119.600 -0.112 0.000 2.520 40 M HA 0.663 5.143 4.480 0.000 0.000 0.283 40 M C -2.103 174.173 176.300 -0.040 0.000 1.237 40 M CA -0.760 54.498 55.300 -0.070 0.000 0.885 40 M CB 2.004 34.561 32.600 -0.071 0.000 1.727 40 M HN 0.308 nan 8.290 nan 0.000 0.468 41 D N 2.928 123.300 120.400 -0.046 0.000 2.256 41 D HA 0.702 5.342 4.640 0.000 0.000 0.240 41 D C -1.226 175.029 176.300 -0.075 0.000 1.062 41 D CA -0.094 53.878 54.000 -0.046 0.000 0.832 41 D CB 2.339 43.122 40.800 -0.028 0.000 1.135 41 D HN 0.573 nan 8.370 nan 0.000 0.484 42 L N 1.850 123.016 121.223 -0.094 0.000 2.346 42 L HA 0.469 4.809 4.340 0.000 0.000 0.276 42 L C 0.190 177.041 176.870 -0.031 0.000 1.006 42 L CA -0.684 54.084 54.840 -0.121 0.000 0.817 42 L CB 1.895 43.802 42.059 -0.253 0.000 1.272 42 L HN -0.040 nan 8.230 nan 0.000 0.421 43 K N 2.239 122.645 120.400 0.010 0.000 2.426 43 K HA 0.476 4.796 4.320 0.000 0.000 0.254 43 K C -1.123 175.541 176.600 0.106 0.000 0.936 43 K CA -0.783 55.534 56.287 0.049 0.000 0.801 43 K CB 2.679 35.199 32.500 0.034 0.000 1.139 43 K HN 0.224 nan 8.250 nan 0.000 0.424 44 V N 4.792 124.788 119.914 0.135 0.000 2.479 44 V HA -0.000 4.120 4.120 0.000 0.000 0.281 44 V C 1.013 177.188 176.094 0.136 0.000 1.031 44 V CA 0.413 62.818 62.300 0.175 0.000 1.038 44 V CB 0.720 32.645 31.823 0.170 0.000 0.981 44 V HN 0.709 nan 8.190 nan 0.000 0.478 45 K N 3.167 123.656 120.400 0.149 0.000 2.335 45 K HA 0.304 4.624 4.320 0.000 0.000 0.195 45 K C 0.274 176.937 176.600 0.106 0.000 1.058 45 K CA 0.390 56.742 56.287 0.108 0.000 0.988 45 K CB 0.889 33.445 32.500 0.093 0.000 0.880 45 K HN 0.712 nan 8.250 nan 0.000 0.513 46 E N -0.944 119.341 120.200 0.141 0.000 2.343 46 E HA 0.400 4.750 4.350 0.000 0.000 0.278 46 E C -0.339 176.375 176.600 0.191 0.000 0.910 46 E CA -0.261 56.215 56.400 0.127 0.000 0.757 46 E CB 2.151 31.907 29.700 0.092 0.000 1.218 46 E HN 0.165 nan 8.360 nan 0.000 0.435 47 G N 1.561 110.455 108.800 0.157 0.000 2.159 47 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 47 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 47 G C 0.455 175.545 174.900 0.316 0.000 0.977 47 G CA -0.166 45.067 45.100 0.222 0.000 0.652 47 G HN 0.742 nan 8.290 nan 0.000 0.531 48 G N 0.384 109.297 108.800 0.188 0.000 2.507 48 G HA2 0.643 4.603 3.960 0.000 0.000 0.271 48 G HA3 0.643 4.603 3.960 0.000 0.000 0.271 48 G C -1.170 173.788 174.900 0.096 0.000 1.189 48 G CA -0.320 44.851 45.100 0.119 0.000 0.859 48 G HN 0.344 nan 8.290 nan 0.000 0.542 49 P HA 0.227 nan 4.420 nan 0.000 0.280 49 P C -0.070 177.171 177.300 -0.099 0.000 1.244 49 P CA -0.401 62.692 63.100 -0.011 0.000 0.784 49 P CB 1.199 32.888 31.700 -0.018 0.000 0.913 50 L N 5.607 126.706 121.223 -0.208 0.000 2.513 50 L HA 0.079 4.419 4.340 0.000 0.000 0.272 50 L C -1.303 175.198 176.870 -0.615 0.000 1.187 50 L CA -1.098 53.418 54.840 -0.540 0.000 0.895 50 L CB 0.152 41.686 42.059 -0.875 0.000 1.147 50 L HN 0.309 nan 8.230 nan 0.000 0.483 51 P HA 0.157 nan 4.420 nan 0.000 0.248 51 P C -0.918 176.236 177.300 -0.244 0.000 1.708 51 P CA 0.027 62.913 63.100 -0.357 0.000 1.062 51 P CB -0.185 31.332 31.700 -0.305 0.000 1.562 52 F N -2.765 117.008 119.950 -0.295 0.000 2.685 52 F HA 0.789 5.316 4.527 0.000 0.000 0.315 52 F C -0.832 174.757 175.800 -0.351 0.000 1.126 52 F CA -2.375 55.432 58.000 -0.322 0.000 0.950 52 F CB 0.404 39.186 39.000 -0.364 0.000 1.360 52 F HN -0.180 nan 8.300 nan 0.000 0.469 53 A N 1.214 123.964 122.820 -0.117 0.000 2.522 53 A HA 0.143 4.463 4.320 0.000 0.000 0.256 53 A C 0.306 177.813 177.584 -0.129 0.000 1.086 53 A CA -0.133 51.772 52.037 -0.220 0.000 0.763 53 A CB -0.716 18.165 19.000 -0.198 0.000 1.024 53 A HN 0.978 nan 8.150 nan 0.000 0.502 54 Y N 1.701 121.708 120.300 -0.487 0.000 2.315 54 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 54 Y C 1.605 177.485 175.900 -0.033 0.000 1.154 54 Y CA 2.370 60.282 58.100 -0.313 0.000 1.229 54 Y CB 0.204 38.357 38.460 -0.512 0.000 0.980 54 Y HN 0.788 nan 8.280 nan 0.000 0.540 55 D N 0.388 120.865 120.400 0.128 0.000 2.265 55 D HA -0.201 4.439 4.640 0.000 0.000 0.208 55 D C 2.031 178.624 176.300 0.489 0.000 0.977 55 D CA 1.680 55.859 54.000 0.299 0.000 0.871 55 D CB -0.439 40.381 40.800 0.034 0.000 0.925 55 D HN 0.680 nan 8.370 nan 0.000 0.485 56 I N -2.388 118.348 120.570 0.277 0.000 3.001 56 I HA -0.074 4.096 4.170 0.000 0.000 0.268 56 I C 1.695 177.956 176.117 0.240 0.000 1.267 56 I CA 0.694 62.241 61.300 0.412 0.000 1.472 56 I CB -0.193 37.905 38.000 0.163 0.000 1.089 56 I HN -0.110 nan 8.210 nan 0.000 0.468 57 L N 1.072 122.267 121.223 -0.047 0.000 2.463 57 L HA 0.041 4.381 4.340 0.000 0.000 0.219 57 L C 2.710 179.507 176.870 -0.123 0.000 1.088 57 L CA 0.991 55.600 54.840 -0.385 0.000 0.849 57 L CB -0.554 41.145 42.059 -0.600 0.000 1.012 57 L HN 0.377 nan 8.230 nan 0.000 0.468 58 T N -2.060 112.629 114.554 0.225 0.000 2.821 58 T HA -0.140 4.210 4.350 0.000 0.000 0.267 58 T C 1.860 176.696 174.700 0.226 0.000 1.046 58 T CA 0.799 63.128 62.100 0.382 0.000 1.139 58 T CB -0.164 68.968 68.868 0.439 0.000 0.871 58 T HN 0.119 nan 8.240 nan 0.000 0.454 59 M N 1.568 121.226 119.600 0.095 0.000 2.296 59 M HA 0.275 4.755 4.480 0.000 0.000 0.265 59 M C 2.682 179.052 176.300 0.117 0.000 1.064 59 M CA 1.425 56.734 55.300 0.015 0.000 1.109 59 M CB -1.645 30.929 32.600 -0.043 0.000 1.396 59 M HN 0.447 nan 8.290 nan 0.000 0.430 60 A N 0.687 123.594 122.820 0.144 0.000 1.930 60 A HA 0.042 4.362 4.320 0.000 0.000 0.217 60 A C 1.026 178.751 177.584 0.235 0.000 1.175 60 A CA 0.629 52.831 52.037 0.275 0.000 0.627 60 A CB -0.530 18.591 19.000 0.201 0.000 0.815 60 A HN 0.289 nan 8.150 nan 0.000 0.443 66 R N 2.227 122.676 120.500 -0.085 0.000 2.328 66 R HA 0.211 4.551 4.340 0.000 0.000 0.200 66 R C 1.326 177.334 176.300 -0.487 0.000 0.983 66 R CA 0.443 56.224 56.100 -0.530 0.000 1.062 66 R CB -0.426 29.021 30.300 -1.421 0.000 0.956 66 R HN 0.435 nan 8.270 nan 0.000 0.479 67 V N 0.030 119.769 119.914 -0.291 0.000 2.490 67 V HA -0.110 4.010 4.120 0.000 0.000 0.250 67 V C 0.068 175.867 176.094 -0.492 0.000 1.061 67 V CA 1.221 63.303 62.300 -0.363 0.000 1.064 67 V CB -0.268 31.194 31.823 -0.603 0.000 0.670 67 V HN 0.166 nan 8.190 nan 0.000 0.461 68 F N 1.432 121.287 119.950 -0.159 0.000 2.605 68 F HA 0.632 5.159 4.527 0.000 0.000 0.352 68 F C 0.343 176.115 175.800 -0.045 0.000 1.236 68 F CA 0.357 58.296 58.000 -0.103 0.000 1.267 68 F CB -0.277 38.670 39.000 -0.089 0.000 1.632 68 F HN 0.112 nan 8.300 nan 0.000 0.639 69 A N 2.170 125.060 122.820 0.117 0.000 2.513 69 A HA 0.451 4.771 4.320 0.000 0.000 0.296 69 A C -0.876 176.810 177.584 0.170 0.000 1.052 69 A CA -1.068 51.040 52.037 0.118 0.000 0.714 69 A CB 1.150 20.217 19.000 0.111 0.000 1.279 69 A HN 0.345 nan 8.150 nan 0.000 0.397 70 K N 2.462 122.923 120.400 0.102 0.000 2.310 70 K HA 0.382 4.702 4.320 0.000 0.000 0.290 70 K C -1.577 175.068 176.600 0.076 0.000 1.077 70 K CA 0.098 56.464 56.287 0.131 0.000 0.922 70 K CB 0.118 32.677 32.500 0.098 0.000 1.057 70 K HN 0.638 nan 8.250 nan 0.000 0.479 71 Y N 5.600 125.948 120.300 0.079 0.000 2.328 71 Y HA 0.252 4.802 4.550 -0.000 0.000 0.337 71 Y C -1.564 174.372 175.900 0.061 0.000 1.008 71 Y CA -1.855 56.279 58.100 0.057 0.000 1.129 71 Y CB 1.090 39.577 38.460 0.044 0.000 1.185 71 Y HN 0.643 nan 8.280 nan 0.000 0.476 72 P HA 0.082 nan 4.420 nan 0.000 0.274 72 P C -0.133 177.238 177.300 0.118 0.000 1.246 72 P CA -0.214 62.948 63.100 0.104 0.000 0.795 72 P CB 1.022 32.757 31.700 0.059 0.000 1.006 73 E N 0.760 121.010 120.200 0.084 0.000 2.204 73 E HA -0.175 4.175 4.350 0.000 0.000 0.195 73 E C 1.175 177.809 176.600 0.056 0.000 0.990 73 E CA 1.013 57.454 56.400 0.068 0.000 0.821 73 E CB -0.351 29.377 29.700 0.047 0.000 0.750 73 E HN 0.521 nan 8.360 nan 0.000 0.477 74 N N 1.120 119.852 118.700 0.053 0.000 2.398 74 N HA -0.010 4.731 4.740 0.000 0.000 0.188 74 N C 0.220 175.753 175.510 0.038 0.000 1.122 74 N CA 0.257 53.331 53.050 0.041 0.000 0.866 74 N CB 0.247 38.757 38.487 0.038 0.000 0.970 74 N HN 0.134 nan 8.380 nan 0.000 0.462 75 I N 1.082 121.684 120.570 0.054 0.000 2.436 75 I HA 0.220 4.390 4.170 0.000 0.000 0.289 75 I C -0.188 175.949 176.117 0.033 0.000 1.010 75 I CA -1.203 60.114 61.300 0.027 0.000 1.098 75 I CB 2.582 40.576 38.000 -0.009 0.000 1.266 75 I HN -0.297 nan 8.210 nan 0.000 0.434 76 V N 4.765 124.654 119.914 -0.042 0.000 2.599 76 V HA -0.074 4.046 4.120 0.000 0.000 0.300 76 V C 0.301 176.248 176.094 -0.246 0.000 1.034 76 V CA 0.466 62.711 62.300 -0.091 0.000 1.115 76 V CB 0.549 32.336 31.823 -0.060 0.000 0.934 76 V HN 0.663 nan 8.190 nan 0.000 0.485 77 D N 3.743 123.928 120.400 -0.359 0.000 2.456 77 D HA 0.095 4.735 4.640 0.000 0.000 0.219 77 D C 0.500 176.531 176.300 -0.449 0.000 1.126 77 D CA -0.365 53.202 54.000 -0.721 0.000 0.890 77 D CB 0.589 41.033 40.800 -0.593 0.000 1.025 77 D HN 0.570 nan 8.370 nan 0.000 0.511 78 Y N 3.937 123.832 120.300 -0.676 0.000 2.224 78 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 78 Y C 1.122 176.561 175.900 -0.769 0.000 1.146 78 Y CA 1.684 59.344 58.100 -0.734 0.000 1.182 78 Y CB -0.078 37.786 38.460 -0.995 0.000 0.983 78 Y HN 0.359 nan 8.280 nan 0.000 0.524 79 F N 0.010 119.757 119.950 -0.339 0.000 2.118 79 F HA -0.074 4.453 4.527 0.000 0.000 0.293 79 F C 2.331 178.037 175.800 -0.156 0.000 1.102 79 F CA 1.382 59.133 58.000 -0.415 0.000 1.247 79 F CB -0.539 38.222 39.000 -0.399 0.000 1.017 79 F HN -0.247 nan 8.300 nan 0.000 0.475 80 K N 0.244 120.663 120.400 0.032 0.000 2.097 80 K HA -0.201 4.119 4.320 0.000 0.000 0.206 80 K C 1.990 178.647 176.600 0.095 0.000 1.049 80 K CA 1.358 57.697 56.287 0.086 0.000 0.933 80 K CB -0.364 32.119 32.500 -0.029 0.000 0.717 80 K HN 0.403 nan 8.250 nan 0.000 0.442 81 Q N 0.251 120.008 119.800 -0.072 0.000 2.226 81 Q HA -0.115 4.226 4.340 0.000 0.000 0.204 81 Q C 2.031 177.947 176.000 -0.140 0.000 0.975 81 Q CA 1.612 57.350 55.803 -0.108 0.000 0.866 81 Q CB -0.008 28.608 28.738 -0.204 0.000 0.915 81 Q HN 0.327 nan 8.270 nan 0.000 0.440 82 S N -0.647 114.909 115.700 -0.240 0.000 2.561 82 S HA -0.002 4.468 4.470 0.000 0.000 0.225 82 S C 0.354 174.724 174.600 -0.384 0.000 0.977 82 S CA -0.124 57.851 58.200 -0.375 0.000 0.926 82 S CB -0.076 62.808 63.200 -0.528 0.000 0.769 82 S HN 0.075 nan 8.310 nan 0.000 0.533 83 F N 2.381 122.338 119.950 0.011 0.000 2.377 83 F HA 0.436 4.963 4.527 -0.000 0.000 0.328 83 F C -1.198 174.612 175.800 0.018 0.000 1.094 83 F CA -2.321 55.711 58.000 0.053 0.000 1.093 83 F CB 0.976 40.040 39.000 0.106 0.000 1.214 83 F HN -0.099 nan 8.300 nan 0.000 0.518 84 P HA -0.023 nan 4.420 nan 0.000 0.236 84 P C 0.578 177.983 177.300 0.175 0.000 1.177 84 P CA 0.893 64.159 63.100 0.276 0.000 0.773 84 P CB 0.279 32.066 31.700 0.144 0.000 0.878 85 E N 0.481 120.688 120.200 0.011 0.000 2.077 85 E HA 0.100 4.450 4.350 0.000 0.000 0.193 85 E C 1.440 177.953 176.600 -0.144 0.000 0.989 85 E CA 1.524 57.892 56.400 -0.052 0.000 0.800 85 E CB -0.773 28.881 29.700 -0.077 0.000 0.746 85 E HN 0.334 nan 8.360 nan 0.000 0.452 86 G N -0.905 107.620 108.800 -0.457 0.000 2.548 86 G HA2 -0.085 3.875 3.960 0.000 0.000 0.208 86 G HA3 -0.085 3.875 3.960 0.000 0.000 0.208 86 G C -0.920 173.794 174.900 -0.311 0.000 1.308 86 G CA -0.409 44.234 45.100 -0.762 0.000 0.924 86 G HN 0.384 nan 8.290 nan 0.000 0.540 87 Y N -1.923 118.207 120.300 -0.283 0.000 2.725 87 Y HA 0.850 5.400 4.550 0.000 0.000 0.333 87 Y C -0.092 175.839 175.900 0.052 0.000 1.242 87 Y CA -0.391 57.665 58.100 -0.074 0.000 1.059 87 Y CB 0.920 39.384 38.460 0.007 0.000 1.306 87 Y HN 1.909 nan 8.280 nan 0.000 0.454 88 S N 1.112 116.890 115.700 0.130 0.000 2.632 88 S HA 0.839 5.309 4.470 0.000 0.000 0.289 88 S C -1.466 173.314 174.600 0.299 0.000 1.115 88 S CA -0.625 57.566 58.200 -0.015 0.000 0.889 88 S CB 2.039 65.214 63.200 -0.041 0.000 1.116 88 S HN 1.422 nan 8.310 nan 0.000 0.486 89 W N 0.088 121.451 121.300 0.104 0.000 3.033 89 W HA 0.780 5.440 4.660 0.000 0.000 0.336 89 W C -1.600 174.897 176.519 -0.036 0.000 1.173 89 W CA -0.842 56.549 57.345 0.076 0.000 1.185 89 W CB 0.933 30.469 29.460 0.126 0.000 1.425 89 W HN 0.718 nan 8.180 nan 0.000 0.536 90 E N 1.933 122.352 120.200 0.364 0.000 2.266 90 E HA 0.583 4.933 4.350 0.000 0.000 0.268 90 E C -1.199 175.494 176.600 0.156 0.000 0.879 90 E CA -1.055 55.481 56.400 0.228 0.000 0.762 90 E CB 3.434 33.168 29.700 0.057 0.000 1.199 90 E HN 0.395 nan 8.360 nan 0.000 0.422 91 R N 1.305 121.875 120.500 0.117 0.000 2.584 91 R HA 0.414 4.754 4.340 0.000 0.000 0.276 91 R C -1.577 174.619 176.300 -0.173 0.000 1.046 91 R CA -0.478 55.569 56.100 -0.090 0.000 0.906 91 R CB 1.599 31.786 30.300 -0.188 0.000 1.215 91 R HN 0.691 nan 8.270 nan 0.000 0.449 92 S N 3.736 119.288 115.700 -0.246 0.000 2.503 92 S HA 0.633 5.103 4.470 0.000 0.000 0.301 92 S C -0.395 173.944 174.600 -0.437 0.000 1.087 92 S CA -0.927 57.103 58.200 -0.284 0.000 1.042 92 S CB 1.683 64.764 63.200 -0.199 0.000 1.043 92 S HN 0.566 nan 8.310 nan 0.000 0.489 93 M N 3.218 122.537 119.600 -0.469 0.000 2.053 93 M HA 0.461 4.941 4.480 0.000 0.000 0.297 93 M C -1.256 174.827 176.300 -0.361 0.000 0.921 93 M CA -0.173 54.738 55.300 -0.647 0.000 0.918 93 M CB 1.467 33.580 32.600 -0.813 0.000 1.499 93 M HN 0.581 nan 8.290 nan 0.000 0.422 94 I N 3.567 123.938 120.570 -0.332 0.000 2.328 94 I HA 0.338 4.508 4.170 0.000 0.000 0.287 94 I C -0.923 175.068 176.117 -0.210 0.000 1.012 94 I CA -0.715 60.472 61.300 -0.187 0.000 1.195 94 I CB 0.578 38.495 38.000 -0.139 0.000 1.350 94 I HN 0.548 nan 8.210 nan 0.000 0.464 95 Y N 3.967 124.231 120.300 -0.060 0.000 2.307 95 Y HA 0.060 4.610 4.550 0.000 0.000 0.324 95 Y C 1.691 177.551 175.900 -0.067 0.000 1.238 95 Y CA -0.446 57.597 58.100 -0.094 0.000 1.280 95 Y CB 0.942 39.399 38.460 -0.006 0.000 1.248 95 Y HN 0.590 nan 8.280 nan 0.000 0.508 96 E N -0.358 119.884 120.200 0.069 0.000 2.268 96 E HA -0.186 4.164 4.350 0.000 0.000 0.195 96 E C 0.261 176.961 176.600 0.166 0.000 0.995 96 E CA 1.432 57.894 56.400 0.102 0.000 0.836 96 E CB -0.154 29.610 29.700 0.107 0.000 0.763 96 E HN 0.742 nan 8.360 nan 0.000 0.491 97 D N -0.334 120.233 120.400 0.278 0.000 2.342 97 D HA 0.120 4.760 4.640 0.000 0.000 0.221 97 D C 1.262 177.631 176.300 0.115 0.000 1.101 97 D CA 0.365 54.495 54.000 0.216 0.000 0.837 97 D CB 0.534 41.501 40.800 0.280 0.000 0.938 97 D HN 0.332 nan 8.370 nan 0.000 0.508 98 G N -0.636 108.209 108.800 0.074 0.000 2.194 98 G HA2 -0.167 3.793 3.960 0.000 0.000 0.236 98 G HA3 -0.167 3.793 3.960 0.000 0.000 0.236 98 G C 0.707 175.518 174.900 -0.149 0.000 0.987 98 G CA -0.134 44.952 45.100 -0.023 0.000 0.635 98 G HN 0.765 nan 8.290 nan 0.000 0.520 99 G N 0.088 108.735 108.800 -0.254 0.000 2.380 99 G HA2 0.478 4.439 3.960 0.000 0.000 0.242 99 G HA3 0.478 4.439 3.960 0.000 0.000 0.242 99 G C -0.082 174.538 174.900 -0.467 0.000 1.298 99 G CA 0.202 44.743 45.100 -0.931 0.000 0.878 99 G HN 0.782 nan 8.290 nan 0.000 0.542 100 I N 1.062 121.343 120.570 -0.482 0.000 2.533 100 I HA 0.257 4.427 4.170 0.000 0.000 0.290 100 I C -0.472 175.580 176.117 -0.110 0.000 1.056 100 I CA -0.672 60.527 61.300 -0.168 0.000 1.057 100 I CB 2.249 40.157 38.000 -0.154 0.000 1.240 100 I HN 0.338 nan 8.210 nan 0.000 0.423 101 C N 4.375 123.659 119.300 -0.027 0.000 2.456 101 C HA 0.564 5.024 4.460 0.000 0.000 0.325 101 C C -0.103 174.688 174.990 -0.332 0.000 1.217 101 C CA -0.702 58.201 59.018 -0.192 0.000 1.687 101 C CB 1.148 28.787 27.740 -0.169 0.000 2.270 101 C HN 0.625 nan 8.230 nan 0.000 0.499 102 N N 1.086 119.543 118.700 -0.406 0.000 2.314 102 N HA 0.821 5.561 4.740 0.000 0.000 0.304 102 N C -0.733 174.556 175.510 -0.369 0.000 1.073 102 N CA -0.058 52.807 53.050 -0.308 0.000 0.822 102 N CB 1.985 40.351 38.487 -0.202 0.000 1.280 102 N HN 0.947 nan 8.380 nan 0.000 0.489 103 A N 0.237 122.959 122.820 -0.162 0.000 2.539 103 A HA 0.826 5.146 4.320 0.000 0.000 0.296 103 A C -0.575 177.077 177.584 0.113 0.000 1.073 103 A CA -0.606 51.428 52.037 -0.006 0.000 0.700 103 A CB 1.192 20.327 19.000 0.225 0.000 1.296 103 A HN 0.614 nan 8.150 nan 0.000 0.405 104 T N -0.756 113.730 114.554 -0.114 0.000 2.896 104 T HA 0.755 5.105 4.350 0.000 0.000 0.297 104 T C -1.083 173.118 174.700 -0.831 0.000 1.108 104 T CA -0.808 61.067 62.100 -0.374 0.000 1.004 104 T CB 1.891 70.626 68.868 -0.221 0.000 1.159 104 T HN 0.747 nan 8.240 nan 0.000 0.499 105 N N 0.513 118.490 118.700 -1.205 0.000 2.336 105 N HA 0.421 5.161 4.740 0.000 0.000 0.290 105 N C -2.373 172.724 175.510 -0.689 0.000 1.058 105 N CA -0.470 51.943 53.050 -1.061 0.000 0.865 105 N CB 2.545 40.051 38.487 -1.636 0.000 1.581 105 N HN 0.903 nan 8.380 nan 0.000 0.480 106 D N 2.595 122.756 120.400 -0.399 0.000 2.381 106 D HA 0.477 5.117 4.640 0.000 0.000 0.235 106 D C -0.685 175.490 176.300 -0.209 0.000 1.068 106 D CA -0.261 53.579 54.000 -0.267 0.000 0.832 106 D CB 0.687 41.389 40.800 -0.163 0.000 1.101 106 D HN 0.441 nan 8.370 nan 0.000 0.515 107 I N 3.860 124.289 120.570 -0.236 0.000 2.382 107 I HA 0.328 4.498 4.170 0.000 0.000 0.286 107 I C 0.436 176.606 176.117 0.089 0.000 1.002 107 I CA -0.455 60.795 61.300 -0.083 0.000 1.135 107 I CB 1.670 39.557 38.000 -0.188 0.000 1.288 107 I HN 0.391 nan 8.210 nan 0.000 0.448 108 T N 3.432 118.099 114.554 0.188 0.000 2.905 108 T HA 0.773 5.123 4.350 0.000 0.000 0.283 108 T C -0.859 174.040 174.700 0.332 0.000 1.031 108 T CA -0.883 61.355 62.100 0.229 0.000 1.002 108 T CB 2.147 71.077 68.868 0.103 0.000 1.200 108 T HN 0.268 nan 8.240 nan 0.000 0.560 109 L N 1.259 122.629 121.223 0.245 0.000 2.409 109 L HA 0.678 5.019 4.340 0.000 0.000 0.272 109 L C -1.754 175.131 176.870 0.026 0.000 0.980 109 L CA -0.378 54.522 54.840 0.099 0.000 0.826 109 L CB 1.814 43.940 42.059 0.113 0.000 1.268 109 L HN 0.862 nan 8.230 nan 0.000 0.407 110 D N 4.171 124.553 120.400 -0.030 0.000 2.454 110 D HA 0.605 5.245 4.640 0.000 0.000 0.247 110 D C 0.730 176.994 176.300 -0.059 0.000 1.129 110 D CA 0.931 54.916 54.000 -0.025 0.000 0.877 110 D CB 1.081 41.879 40.800 -0.004 0.000 1.082 110 D HN 0.916 nan 8.370 nan 0.000 0.537 111 G N 4.776 113.543 108.800 -0.056 0.000 2.574 111 G HA2 -0.330 3.630 3.960 0.000 0.000 0.301 111 G HA3 -0.330 3.630 3.960 0.000 0.000 0.301 111 G C 0.518 175.345 174.900 -0.122 0.000 1.166 111 G CA 0.617 45.678 45.100 -0.065 0.000 0.971 111 G HN 0.635 nan 8.290 nan 0.000 0.542 112 D N 0.027 120.354 120.400 -0.122 0.000 2.463 112 D HA 0.387 5.027 4.640 0.000 0.000 0.224 112 D C 0.370 176.532 176.300 -0.229 0.000 1.174 112 D CA 0.385 54.280 54.000 -0.175 0.000 0.829 112 D CB -0.220 40.527 40.800 -0.087 0.000 0.993 112 D HN 0.645 nan 8.370 nan 0.000 0.497 113 C N 1.233 120.398 119.300 -0.226 0.000 2.319 113 C HA 0.516 4.976 4.460 0.000 0.000 0.323 113 C C -0.707 174.156 174.990 -0.211 0.000 1.277 113 C CA -0.777 58.147 59.018 -0.156 0.000 1.517 113 C CB -0.859 26.855 27.740 -0.042 0.000 2.206 113 C HN 0.270 nan 8.230 nan 0.000 0.486 114 Y N 5.853 126.177 120.300 0.040 0.000 2.359 114 Y HA 0.503 5.053 4.550 0.000 0.000 0.330 114 Y C 0.814 176.765 175.900 0.085 0.000 1.143 114 Y CA -0.322 57.813 58.100 0.058 0.000 1.318 114 Y CB 0.476 38.983 38.460 0.079 0.000 1.234 114 Y HN 0.387 nan 8.280 nan 0.000 0.522 115 I N 3.665 124.374 120.570 0.231 0.000 2.382 115 I HA 0.239 4.409 4.170 0.000 0.000 0.286 115 I C -0.844 175.354 176.117 0.135 0.000 1.002 115 I CA -0.711 60.677 61.300 0.148 0.000 1.135 115 I CB 0.837 38.894 38.000 0.095 0.000 1.288 115 I HN 0.607 nan 8.210 nan 0.000 0.448 116 C N 4.936 124.306 119.300 0.116 0.000 2.345 116 C HA 0.433 4.894 4.460 0.000 0.000 0.323 116 C C 0.500 175.509 174.990 0.031 0.000 1.276 116 C CA -0.749 58.308 59.018 0.064 0.000 1.543 116 C CB 1.377 29.185 27.740 0.114 0.000 2.211 116 C HN 0.744 nan 8.230 nan 0.000 0.493 117 E N 3.302 123.478 120.200 -0.039 0.000 2.145 117 E HA 0.618 4.968 4.350 0.000 0.000 0.262 117 E C -1.289 175.246 176.600 -0.110 0.000 0.883 117 E CA -0.228 56.144 56.400 -0.046 0.000 0.748 117 E CB 0.651 30.319 29.700 -0.054 0.000 1.140 117 E HN 0.678 nan 8.360 nan 0.000 0.417 118 I N 3.585 124.116 120.570 -0.065 0.000 2.474 118 I HA 0.434 4.604 4.170 0.000 0.000 0.294 118 I C -0.231 175.845 176.117 -0.068 0.000 1.005 118 I CA -0.963 60.272 61.300 -0.109 0.000 1.113 118 I CB 1.808 39.792 38.000 -0.026 0.000 1.289 118 I HN 0.349 nan 8.210 nan 0.000 0.436 119 R N 5.584 126.028 120.500 -0.092 0.000 2.562 119 R HA 0.605 4.945 4.340 0.000 0.000 0.298 119 R C -1.998 174.317 176.300 0.025 0.000 0.961 119 R CA -0.473 55.596 56.100 -0.053 0.000 0.881 119 R CB 1.158 31.405 30.300 -0.087 0.000 1.159 119 R HN 0.502 nan 8.270 nan 0.000 0.450 120 F N 3.365 123.250 119.950 -0.109 0.000 2.557 120 F HA 0.488 5.015 4.527 0.000 0.000 0.316 120 F C -1.425 174.354 175.800 -0.035 0.000 1.141 120 F CA -0.524 57.451 58.000 -0.041 0.000 0.922 120 F CB 1.980 40.990 39.000 0.017 0.000 1.194 120 F HN 0.519 nan 8.300 nan 0.000 0.443 121 D N 4.598 124.769 120.400 -0.380 0.000 2.575 121 D HA 0.361 5.001 4.640 0.000 0.000 0.250 121 D C -0.667 175.503 176.300 -0.217 0.000 1.279 121 D CA -0.360 53.548 54.000 -0.153 0.000 0.925 121 D CB 2.109 42.842 40.800 -0.113 0.000 1.261 121 D HN 0.766 nan 8.370 nan 0.000 0.567 122 G N 0.511 109.328 108.800 0.028 0.000 2.461 122 G HA2 0.641 4.601 3.960 0.000 0.000 0.323 122 G HA3 0.641 4.601 3.960 0.000 0.000 0.323 122 G C -0.186 174.808 174.900 0.157 0.000 1.229 122 G CA -0.598 44.605 45.100 0.173 0.000 0.941 122 G HN 0.321 nan 8.290 nan 0.000 0.477 123 V N -0.403 119.518 119.914 0.011 0.000 3.130 123 V HA 0.691 4.811 4.120 0.000 0.000 0.310 123 V C 0.240 176.202 176.094 -0.220 0.000 1.158 123 V CA -1.193 61.085 62.300 -0.036 0.000 1.029 123 V CB 1.864 33.656 31.823 -0.052 0.000 1.057 123 V HN 0.743 nan 8.190 nan 0.000 0.436 124 N N -0.426 118.207 118.700 -0.111 0.000 2.741 124 N HA -0.185 4.555 4.740 0.000 0.000 0.250 124 N C -0.683 174.697 175.510 -0.217 0.000 1.115 124 N CA 1.123 54.089 53.050 -0.140 0.000 0.724 124 N CB -1.461 36.931 38.487 -0.157 0.000 1.090 124 N HN 0.756 nan 8.380 nan 0.000 0.558 125 F N 1.334 121.284 119.950 0.001 0.000 2.472 125 F HA 0.254 4.781 4.527 0.000 0.000 0.364 125 F C -1.322 174.474 175.800 -0.007 0.000 1.090 125 F CA -1.644 56.351 58.000 -0.009 0.000 1.188 125 F CB 0.254 39.227 39.000 -0.045 0.000 1.105 125 F HN -0.131 nan 8.300 nan 0.000 0.536 126 P HA 0.037 nan 4.420 nan 0.000 0.268 126 P C 0.182 177.524 177.300 0.069 0.000 1.205 126 P CA 0.111 63.258 63.100 0.080 0.000 0.771 126 P CB 0.932 32.667 31.700 0.059 0.000 0.858 127 A N 3.191 126.039 122.820 0.046 0.000 1.978 127 A HA -0.209 4.111 4.320 0.000 0.000 0.220 127 A C 1.774 179.361 177.584 0.005 0.000 1.170 127 A CA 1.799 53.853 52.037 0.029 0.000 0.636 127 A CB -0.944 18.070 19.000 0.023 0.000 0.810 127 A HN 0.553 nan 8.150 nan 0.000 0.448 128 N N -0.461 118.239 118.700 0.000 0.000 2.251 128 N HA 0.206 4.946 4.740 0.000 0.000 0.217 128 N C 0.572 176.058 175.510 -0.040 0.000 1.124 128 N CA 0.571 53.609 53.050 -0.020 0.000 0.843 128 N CB -0.018 38.461 38.487 -0.014 0.000 1.024 128 N HN 0.345 nan 8.380 nan 0.000 0.501 129 G N 0.134 108.911 108.800 -0.038 0.000 2.580 129 G HA2 0.199 4.159 3.960 0.000 0.000 0.278 129 G HA3 0.199 4.159 3.960 0.000 0.000 0.278 129 G C -1.506 173.288 174.900 -0.176 0.000 1.212 129 G CA -0.866 44.180 45.100 -0.091 0.000 0.939 129 G HN 0.055 nan 8.290 nan 0.000 0.513 130 P HA -0.031 nan 4.420 nan 0.000 0.225 130 P C 1.748 178.854 177.300 -0.324 0.000 1.156 130 P CA 0.340 63.220 63.100 -0.366 0.000 0.787 130 P CB 0.263 31.614 31.700 -0.581 0.000 0.802 131 V N -0.037 119.681 119.914 -0.326 0.000 2.346 131 V HA -0.135 3.985 4.120 0.000 0.000 0.244 131 V C 2.507 178.472 176.094 -0.214 0.000 1.037 131 V CA 1.575 63.683 62.300 -0.319 0.000 1.029 131 V CB -0.985 30.486 31.823 -0.588 0.000 0.663 131 V HN 0.015 nan 8.190 nan 0.000 0.454 132 M N -0.597 118.918 119.600 -0.141 0.000 2.492 132 M HA 0.029 4.509 4.480 0.000 0.000 0.262 132 M C 1.685 177.934 176.300 -0.086 0.000 1.090 132 M CA 1.069 56.324 55.300 -0.076 0.000 1.110 132 M CB -0.797 31.795 32.600 -0.013 0.000 1.407 132 M HN 0.308 nan 8.290 nan 0.000 0.470 133 Q N 0.503 120.238 119.800 -0.108 0.000 2.247 133 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 133 Q C -0.148 175.782 176.000 -0.117 0.000 0.872 133 Q CA -0.001 55.742 55.803 -0.099 0.000 0.951 133 Q CB 0.284 28.968 28.738 -0.090 0.000 1.099 133 Q HN 0.438 nan 8.270 nan 0.000 0.501 134 K N 0.624 120.935 120.400 -0.149 0.000 3.257 134 K HA -0.215 4.105 4.320 0.000 0.000 0.270 134 K C 0.369 176.884 176.600 -0.141 0.000 0.984 134 K CA 0.347 56.534 56.287 -0.166 0.000 0.739 134 K CB -0.865 31.537 32.500 -0.163 0.000 1.351 134 K HN 0.191 nan 8.250 nan 0.000 0.463 135 R N 0.205 120.610 120.500 -0.158 0.000 2.393 135 R HA 0.001 4.341 4.340 0.000 0.000 0.244 135 R C 0.722 176.932 176.300 -0.150 0.000 0.920 135 R CA 0.583 56.599 56.100 -0.141 0.000 1.076 135 R CB 0.516 30.725 30.300 -0.151 0.000 1.119 135 R HN 0.436 nan 8.270 nan 0.000 0.524 136 T N -2.903 111.550 114.554 -0.167 0.000 2.909 136 T HA 0.283 4.633 4.350 0.000 0.000 0.289 136 T C 1.108 175.729 174.700 -0.132 0.000 1.005 136 T CA -0.721 61.278 62.100 -0.169 0.000 1.084 136 T CB 1.985 70.733 68.868 -0.201 0.000 0.975 136 T HN -0.220 nan 8.240 nan 0.000 0.509 137 V N 1.847 121.685 119.914 -0.128 0.000 2.840 137 V HA 0.382 4.502 4.120 0.000 0.000 0.234 137 V C 0.530 176.591 176.094 -0.054 0.000 1.159 137 V CA 0.866 63.124 62.300 -0.071 0.000 1.194 137 V CB -0.356 31.432 31.823 -0.058 0.000 0.971 137 V HN 1.160 nan 8.190 nan 0.000 0.494 138 K N -1.386 118.959 120.400 -0.092 0.000 2.625 138 K HA 0.240 4.560 4.320 0.000 0.000 0.284 138 K C -2.149 174.400 176.600 -0.084 0.000 0.984 138 K CA -0.812 55.449 56.287 -0.042 0.000 0.865 138 K CB 0.755 33.287 32.500 0.053 0.000 1.468 138 K HN 0.036 nan 8.250 nan 0.000 0.407 139 W N 2.115 123.446 121.300 0.053 0.000 2.218 139 W HA 0.211 4.871 4.660 0.000 0.000 0.326 139 W C 0.553 177.095 176.519 0.039 0.000 1.276 139 W CA -0.106 57.262 57.345 0.039 0.000 1.210 139 W CB 0.696 30.127 29.460 -0.048 0.000 1.143 139 W HN 0.348 nan 8.180 nan 0.000 0.563 140 E N 2.079 122.473 120.200 0.324 0.000 2.392 140 E HA 0.111 4.461 4.350 0.000 0.000 0.256 140 E C 0.085 176.790 176.600 0.174 0.000 1.145 140 E CA -0.450 56.091 56.400 0.235 0.000 0.929 140 E CB 0.468 30.293 29.700 0.209 0.000 0.998 140 E HN 0.355 nan 8.360 nan 0.000 0.442 141 L N 1.880 123.201 121.223 0.163 0.000 2.578 141 L HA -0.086 4.254 4.340 0.000 0.000 0.279 141 L C 0.729 177.626 176.870 0.044 0.000 1.227 141 L CA 0.449 55.364 54.840 0.125 0.000 0.900 141 L CB -0.178 41.949 42.059 0.114 0.000 1.144 141 L HN 0.470 nan 8.230 nan 0.000 0.496 142 S N 1.323 117.000 115.700 -0.038 0.000 2.568 142 S HA 0.686 5.156 4.470 0.000 0.000 0.302 142 S C -0.364 174.279 174.600 0.072 0.000 1.082 142 S CA -0.820 57.298 58.200 -0.137 0.000 1.009 142 S CB 2.146 64.857 63.200 -0.816 0.000 1.069 142 S HN 0.494 nan 8.310 nan 0.000 0.500 143 T N 1.559 116.218 114.554 0.175 0.000 2.847 143 T HA 0.410 4.760 4.350 0.000 0.000 0.291 143 T C -0.858 174.000 174.700 0.264 0.000 0.998 143 T CA -0.506 61.715 62.100 0.203 0.000 0.967 143 T CB 1.221 70.192 68.868 0.172 0.000 0.954 143 T HN 0.776 nan 8.240 nan 0.000 0.441 144 E N 2.842 123.185 120.200 0.240 0.000 2.249 144 E HA 0.292 4.642 4.350 0.000 0.000 0.280 144 E C -0.559 176.042 176.600 0.000 0.000 1.016 144 E CA -0.855 55.664 56.400 0.198 0.000 0.830 144 E CB 0.504 30.396 29.700 0.321 0.000 1.081 144 E HN 0.200 nan 8.360 nan 0.000 0.395 145 K N 4.369 124.745 120.400 -0.039 0.000 2.307 145 K HA 0.369 4.690 4.320 0.000 0.000 0.263 145 K C -0.964 175.485 176.600 -0.252 0.000 0.973 145 K CA -0.772 55.393 56.287 -0.203 0.000 0.846 145 K CB 1.148 33.609 32.500 -0.065 0.000 1.100 145 K HN 0.408 nan 8.250 nan 0.000 0.438 146 L N 4.193 125.089 121.223 -0.544 0.000 2.329 146 L HA 0.526 4.866 4.340 0.000 0.000 0.279 146 L C -0.588 176.036 176.870 -0.410 0.000 1.014 146 L CA -0.910 53.666 54.840 -0.439 0.000 0.814 146 L CB 0.844 42.559 42.059 -0.573 0.000 1.257 146 L HN 0.518 nan 8.230 nan 0.000 0.424 147 Y N 0.468 120.611 120.300 -0.260 0.000 2.571 147 Y HA 0.815 5.365 4.550 0.000 0.000 0.341 147 Y C -1.083 174.789 175.900 -0.047 0.000 1.076 147 Y CA -1.610 56.442 58.100 -0.079 0.000 1.029 147 Y CB 0.952 39.474 38.460 0.103 0.000 1.308 147 Y HN 0.171 nan 8.280 nan 0.000 0.461 148 V N 3.647 123.591 119.914 0.050 0.000 2.546 148 V HA 0.586 4.706 4.120 0.000 0.000 0.284 148 V C -0.194 175.924 176.094 0.039 0.000 1.050 148 V CA -0.459 61.808 62.300 -0.056 0.000 0.981 148 V CB 1.224 33.047 31.823 -0.002 0.000 0.990 148 V HN 0.844 nan 8.190 nan 0.000 0.474 149 R N 2.689 123.157 120.500 -0.052 0.000 2.584 149 R HA 0.340 4.680 4.340 0.000 0.000 0.276 149 R C -1.051 175.249 176.300 -0.001 0.000 1.046 149 R CA -0.534 55.587 56.100 0.036 0.000 0.906 149 R CB 1.354 31.718 30.300 0.106 0.000 1.215 149 R HN 0.780 nan 8.270 nan 0.000 0.449 150 D N 2.847 123.260 120.400 0.022 0.000 2.751 150 D HA -0.180 4.460 4.640 0.000 0.000 0.233 150 D C 0.653 176.959 176.300 0.010 0.000 1.149 150 D CA 1.965 55.973 54.000 0.014 0.000 0.682 150 D CB -1.140 39.667 40.800 0.011 0.000 1.068 150 D HN 1.059 nan 8.370 nan 0.000 0.429 151 G N -2.019 106.787 108.800 0.010 0.000 2.166 151 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 151 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 151 G C 0.474 175.389 174.900 0.025 0.000 0.986 151 G CA 1.312 46.424 45.100 0.020 0.000 0.683 151 G HN 1.350 nan 8.290 nan 0.000 0.527 152 V N -3.521 116.380 119.914 -0.022 0.000 3.156 152 V HA 0.921 5.041 4.120 0.000 0.000 0.311 152 V C -0.161 175.791 176.094 -0.237 0.000 1.208 152 V CA -1.530 60.735 62.300 -0.058 0.000 1.063 152 V CB 2.104 33.930 31.823 0.004 0.000 1.098 152 V HN 0.789 nan 8.190 nan 0.000 0.452 153 L N 2.258 123.241 121.223 -0.400 0.000 2.287 153 L HA 0.707 5.047 4.340 0.000 0.000 0.287 153 L C -0.220 176.502 176.870 -0.248 0.000 1.022 153 L CA -0.105 54.450 54.840 -0.474 0.000 0.814 153 L CB 0.875 42.379 42.059 -0.925 0.000 1.217 153 L HN 0.741 nan 8.230 nan 0.000 0.420 154 K N 2.768 122.898 120.400 -0.451 0.000 2.166 154 K HA 0.799 5.119 4.320 0.000 0.000 0.245 154 K C -0.562 175.797 176.600 -0.402 0.000 0.967 154 K CA -0.515 55.462 56.287 -0.516 0.000 0.863 154 K CB 1.838 33.729 32.500 -1.015 0.000 1.107 154 K HN 0.718 nan 8.250 nan 0.000 0.436 155 S N -0.230 115.358 115.700 -0.188 0.000 2.570 155 S HA 0.577 5.047 4.470 0.000 0.000 0.270 155 S C -1.480 173.130 174.600 0.017 0.000 1.149 155 S CA -0.947 57.237 58.200 -0.025 0.000 0.837 155 S CB 2.188 65.447 63.200 0.098 0.000 1.124 155 S HN 0.421 nan 8.310 nan 0.000 0.465 156 D N -0.258 120.174 120.400 0.054 0.000 2.671 156 D HA 0.679 5.319 4.640 0.000 0.000 0.232 156 D C -0.607 175.644 176.300 -0.082 0.000 1.114 156 D CA -0.577 53.419 54.000 -0.007 0.000 0.858 156 D CB 2.132 42.956 40.800 0.040 0.000 1.544 156 D HN 0.911 nan 8.370 nan 0.000 0.471 157 G N 0.166 108.801 108.800 -0.275 0.000 2.719 157 G HA2 0.436 4.396 3.960 0.000 0.000 0.298 157 G HA3 0.436 4.396 3.960 0.000 0.000 0.298 157 G C -1.226 173.318 174.900 -0.593 0.000 1.411 157 G CA -0.950 43.847 45.100 -0.505 0.000 0.991 157 G HN 0.435 nan 8.290 nan 0.000 0.509 158 N N 0.515 119.068 118.700 -0.246 0.000 2.699 158 N HA 0.427 5.167 4.740 0.000 0.000 0.232 158 N C -1.009 174.561 175.510 0.101 0.000 1.027 158 N CA -0.712 52.273 53.050 -0.110 0.000 0.920 158 N CB 0.879 39.354 38.487 -0.020 0.000 1.148 158 N HN 0.292 nan 8.380 nan 0.000 0.509 159 Y N 0.889 121.178 120.300 -0.018 0.000 2.458 159 Y HA 0.787 5.337 4.550 -0.000 0.000 0.322 159 Y C 0.308 176.354 175.900 0.243 0.000 1.259 159 Y CA -2.320 55.797 58.100 0.028 0.000 1.302 159 Y CB 1.245 39.538 38.460 -0.279 0.000 1.314 159 Y HN 0.607 nan 8.280 nan 0.000 0.509 160 A N 1.668 124.831 122.820 0.572 0.000 2.459 160 A HA 0.646 4.966 4.320 0.000 0.000 0.296 160 A C -1.690 176.099 177.584 0.342 0.000 1.039 160 A CA -0.655 51.623 52.037 0.402 0.000 0.698 160 A CB 0.850 19.999 19.000 0.248 0.000 1.261 160 A HN 0.701 nan 8.150 nan 0.000 0.405 161 L N 1.677 122.926 121.223 0.044 0.000 2.289 161 L HA 0.462 4.802 4.340 0.000 0.000 0.285 161 L C 0.792 177.652 176.870 -0.016 0.000 1.049 161 L CA -0.453 54.233 54.840 -0.255 0.000 0.804 161 L CB 1.884 43.641 42.059 -0.503 0.000 1.195 161 L HN 0.734 nan 8.230 nan 0.000 0.428 162 S N 3.343 118.992 115.700 -0.085 0.000 2.548 162 S HA 0.504 4.974 4.470 0.000 0.000 0.277 162 S C -0.199 174.279 174.600 -0.203 0.000 1.315 162 S CA -0.488 57.557 58.200 -0.257 0.000 1.050 162 S CB 0.296 63.398 63.200 -0.164 0.000 0.918 162 S HN 0.329 nan 8.310 nan 0.000 0.497 163 L N 2.716 123.806 121.223 -0.222 0.000 2.332 163 L HA 0.475 4.815 4.340 0.000 0.000 0.269 163 L C 0.109 176.905 176.870 -0.123 0.000 1.016 163 L CA -1.228 53.523 54.840 -0.150 0.000 0.809 163 L CB 1.140 43.124 42.059 -0.124 0.000 1.280 163 L HN 0.665 nan 8.230 nan 0.000 0.447 164 E N 0.344 120.484 120.200 -0.099 0.000 2.568 164 E HA 0.187 4.537 4.350 0.000 0.000 0.262 164 E C 0.879 177.440 176.600 -0.065 0.000 0.961 164 E CA 0.515 56.872 56.400 -0.072 0.000 0.945 164 E CB 0.083 29.745 29.700 -0.064 0.000 0.924 164 E HN 0.754 nan 8.360 nan 0.000 0.467 165 G N 1.581 110.351 108.800 -0.050 0.000 2.184 165 G HA2 0.010 3.970 3.960 0.000 0.000 0.264 165 G HA3 0.010 3.970 3.960 0.000 0.000 0.264 165 G C 0.798 175.674 174.900 -0.041 0.000 0.975 165 G CA 0.265 45.343 45.100 -0.038 0.000 0.642 165 G HN 1.978 nan 8.290 nan 0.000 0.536 166 G N -1.772 106.988 108.800 -0.067 0.000 2.712 166 G HA2 0.539 4.499 3.960 0.000 0.000 0.683 166 G HA3 0.539 4.499 3.960 0.000 0.000 0.683 166 G C 0.995 175.833 174.900 -0.103 0.000 1.320 166 G CA 0.914 45.963 45.100 -0.085 0.000 0.847 166 G HN 2.706 nan 8.290 nan 0.000 0.553 167 G N -1.042 107.680 108.800 -0.131 0.000 2.662 167 G HA2 0.481 4.441 3.960 0.000 0.000 0.686 167 G HA3 0.481 4.441 3.960 0.000 0.000 0.686 167 G C -0.751 173.977 174.900 -0.287 0.000 1.271 167 G CA 0.529 45.590 45.100 -0.066 0.000 0.816 167 G HN 2.034 nan 8.290 nan 0.000 0.608 168 H N -1.306 117.811 119.070 0.078 0.000 2.821 168 H HA 0.669 5.225 4.556 0.000 0.000 0.373 168 H C -1.135 174.309 175.328 0.194 0.000 1.165 168 H CA -0.484 55.630 56.048 0.111 0.000 1.154 168 H CB 1.999 31.822 29.762 0.102 0.000 1.765 168 H HN 0.754 nan 8.280 nan 0.000 0.549 169 Y N 2.055 122.451 120.300 0.159 0.000 2.326 169 Y HA 0.416 4.966 4.550 0.000 0.000 0.329 169 Y C -0.964 175.074 175.900 0.230 0.000 0.973 169 Y CA -1.029 57.165 58.100 0.156 0.000 1.162 169 Y CB 0.674 39.188 38.460 0.090 0.000 1.147 169 Y HN 0.494 nan 8.280 nan 0.000 0.456 170 R N 4.245 124.775 120.500 0.051 0.000 2.410 170 R HA 0.520 4.860 4.340 0.000 0.000 0.288 170 R C -1.133 175.100 176.300 -0.112 0.000 1.051 170 R CA -0.352 55.763 56.100 0.026 0.000 1.021 170 R CB 1.294 31.628 30.300 0.058 0.000 1.032 170 R HN 0.782 nan 8.270 nan 0.000 0.481 171 C N 2.439 121.727 119.300 -0.020 0.000 2.535 171 C HA 0.348 4.808 4.460 0.000 0.000 0.319 171 C C -1.260 173.693 174.990 -0.062 0.000 1.171 171 C CA -0.713 58.187 59.018 -0.197 0.000 1.394 171 C CB 1.290 28.882 27.740 -0.246 0.000 1.990 171 C HN 0.685 nan 8.230 nan 0.000 0.466 172 D N 3.885 124.205 120.400 -0.132 0.000 2.274 172 D HA 0.373 5.013 4.640 0.000 0.000 0.239 172 D C -0.638 175.597 176.300 -0.107 0.000 1.104 172 D CA 0.355 54.282 54.000 -0.122 0.000 0.840 172 D CB 0.774 41.504 40.800 -0.117 0.000 1.100 172 D HN 0.465 nan 8.370 nan 0.000 0.477 173 F N 1.716 121.365 119.950 -0.503 0.000 2.408 173 F HA 0.330 4.857 4.527 -0.000 0.000 0.344 173 F C 0.960 176.560 175.800 -0.333 0.000 1.112 173 F CA -0.593 57.137 58.000 -0.451 0.000 1.096 173 F CB 1.357 39.981 39.000 -0.627 0.000 1.129 173 F HN -0.169 nan 8.300 nan 0.000 0.486 174 K N 2.599 122.899 120.400 -0.166 0.000 2.507 174 K HA 0.479 4.799 4.320 0.000 0.000 0.252 174 K C -1.131 175.361 176.600 -0.180 0.000 0.943 174 K CA -0.629 55.578 56.287 -0.133 0.000 0.808 174 K CB 2.242 34.678 32.500 -0.108 0.000 1.142 174 K HN 0.496 nan 8.250 nan 0.000 0.426 175 T N 1.063 115.494 114.554 -0.205 0.000 2.893 175 T HA 0.429 4.779 4.350 0.000 0.000 0.291 175 T C -0.663 173.820 174.700 -0.362 0.000 1.028 175 T CA -0.643 61.248 62.100 -0.349 0.000 0.995 175 T CB 1.833 70.348 68.868 -0.589 0.000 1.051 175 T HN 0.333 nan 8.240 nan 0.000 0.470 176 T N 2.628 116.985 114.554 -0.328 0.000 2.812 176 T HA 0.541 4.891 4.350 0.000 0.000 0.282 176 T C -1.281 173.318 174.700 -0.168 0.000 0.990 176 T CA -0.503 61.467 62.100 -0.218 0.000 0.960 176 T CB 0.384 69.201 68.868 -0.085 0.000 0.948 176 T HN 0.409 nan 8.240 nan 0.000 0.438 177 Y N 1.830 122.208 120.300 0.131 0.000 2.360 177 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 177 Y C 0.662 176.730 175.900 0.280 0.000 1.039 177 Y CA -0.996 57.304 58.100 0.333 0.000 1.109 177 Y CB 1.440 40.128 38.460 0.380 0.000 1.201 177 Y HN 0.323 nan 8.280 nan 0.000 0.458 178 K N 2.507 123.234 120.400 0.545 0.000 2.616 178 K HA 0.659 4.979 4.320 0.000 0.000 0.241 178 K C -0.804 175.992 176.600 0.327 0.000 0.961 178 K CA -0.685 55.823 56.287 0.367 0.000 0.942 178 K CB 1.752 34.377 32.500 0.209 0.000 1.153 178 K HN 0.770 nan 8.250 nan 0.000 0.452 179 A N 2.414 125.356 122.820 0.204 0.000 2.445 179 A HA 0.094 4.414 4.320 0.000 0.000 0.242 179 A C 0.498 178.056 177.584 -0.043 0.000 1.075 179 A CA -0.004 51.975 52.037 -0.096 0.000 0.777 179 A CB 0.264 18.947 19.000 -0.528 0.000 1.013 179 A HN 0.770 nan 8.150 nan 0.000 0.493 180 K N 0.300 120.655 120.400 -0.076 0.000 2.487 180 K HA 0.039 4.359 4.320 0.000 0.000 0.192 180 K C 0.306 176.863 176.600 -0.070 0.000 1.027 180 K CA 0.791 57.043 56.287 -0.058 0.000 1.054 180 K CB -0.110 32.351 32.500 -0.065 0.000 0.824 180 K HN 0.772 nan 8.250 nan 0.000 0.510 181 K N -2.004 118.335 120.400 -0.101 0.000 2.533 181 K HA 0.318 4.638 4.320 0.000 0.000 0.284 181 K C -0.879 175.660 176.600 -0.103 0.000 1.025 181 K CA -1.006 55.228 56.287 -0.087 0.000 0.900 181 K CB 1.289 33.737 32.500 -0.087 0.000 1.519 181 K HN -0.311 nan 8.250 nan 0.000 0.432 182 V N 2.024 121.893 119.914 -0.075 0.000 2.521 182 V HA 0.239 4.359 4.120 0.000 0.000 0.286 182 V C 0.176 176.209 176.094 -0.102 0.000 1.034 182 V CA -0.230 62.029 62.300 -0.068 0.000 1.045 182 V CB 0.431 32.231 31.823 -0.038 0.000 0.974 182 V HN 0.575 nan 8.190 nan 0.000 0.480 183 V N 2.383 122.221 119.914 -0.127 0.000 3.102 183 V HA 0.590 4.711 4.120 0.000 0.000 0.312 183 V C -0.347 175.701 176.094 -0.076 0.000 1.135 183 V CA -1.126 61.080 62.300 -0.158 0.000 1.022 183 V CB 1.781 33.397 31.823 -0.345 0.000 1.056 183 V HN 0.768 nan 8.190 nan 0.000 0.436 184 Q N 0.940 120.700 119.800 -0.066 0.000 2.337 184 Q HA 0.437 4.777 4.340 0.000 0.000 0.270 184 Q C -1.096 174.919 176.000 0.023 0.000 1.002 184 Q CA -0.194 55.596 55.803 -0.021 0.000 0.888 184 Q CB 0.825 29.545 28.738 -0.030 0.000 1.222 184 Q HN 0.735 nan 8.270 nan 0.000 0.400 185 L N 6.562 127.812 121.223 0.045 0.000 2.307 185 L HA 0.520 4.860 4.340 0.000 0.000 0.282 185 L C -1.932 174.960 176.870 0.036 0.000 1.051 185 L CA -2.156 52.724 54.840 0.066 0.000 0.804 185 L CB 1.052 43.140 42.059 0.048 0.000 1.197 185 L HN 0.628 nan 8.230 nan 0.000 0.431 186 P HA 0.198 nan 4.420 nan 0.000 0.279 186 P C -1.085 176.278 177.300 0.104 0.000 1.252 186 P CA -0.604 62.524 63.100 0.047 0.000 0.811 186 P CB 0.945 32.677 31.700 0.054 0.000 1.035 187 D N -0.199 120.274 120.400 0.122 0.000 2.363 187 D HA 0.023 4.663 4.640 0.000 0.000 0.240 187 D C 0.038 176.521 176.300 0.305 0.000 1.236 187 D CA 0.180 54.288 54.000 0.181 0.000 0.927 187 D CB -0.052 40.836 40.800 0.146 0.000 1.150 187 D HN 0.338 nan 8.370 nan 0.000 0.458 188 Y N 2.017 122.414 120.300 0.162 0.000 2.810 188 Y HA -0.010 4.540 4.550 0.001 0.000 0.332 188 Y C 0.739 176.756 175.900 0.194 0.000 1.243 188 Y CA 0.906 59.095 58.100 0.149 0.000 1.537 188 Y CB 0.023 38.532 38.460 0.083 0.000 1.265 188 Y HN 0.368 nan 8.280 nan 0.000 0.572 189 H N 1.225 120.130 119.070 -0.276 0.000 2.918 189 H HA 0.600 5.156 4.556 -0.000 0.000 0.303 189 H C -1.599 173.519 175.328 -0.350 0.000 1.380 189 H CA -0.655 55.280 56.048 -0.187 0.000 1.134 189 H CB 0.801 30.513 29.762 -0.082 0.000 1.842 189 H HN 0.523 nan 8.280 nan 0.000 0.533 190 S N 0.130 115.623 115.700 -0.346 0.000 2.634 190 S HA 0.709 5.179 4.470 0.000 0.000 0.296 190 S C -0.932 173.434 174.600 -0.390 0.000 1.104 190 S CA -0.731 57.183 58.200 -0.476 0.000 0.920 190 S CB 2.096 64.928 63.200 -0.614 0.000 1.111 190 S HN 0.495 nan 8.310 nan 0.000 0.493 191 V N 1.822 121.587 119.914 -0.248 0.000 2.577 191 V HA 0.443 4.563 4.120 0.000 0.000 0.303 191 V C -1.230 174.724 176.094 -0.232 0.000 1.042 191 V CA -0.722 61.436 62.300 -0.237 0.000 0.872 191 V CB 1.797 33.445 31.823 -0.292 0.000 0.998 191 V HN 0.929 nan 8.190 nan 0.000 0.423 192 D N 3.387 123.720 120.400 -0.112 0.000 2.210 192 D HA 0.504 5.144 4.640 0.000 0.000 0.249 192 D C -0.360 175.772 176.300 -0.279 0.000 1.078 192 D CA -0.020 53.927 54.000 -0.088 0.000 0.875 192 D CB 0.911 41.709 40.800 -0.003 0.000 1.175 192 D HN 0.615 nan 8.370 nan 0.000 0.440 193 H N 0.390 119.453 119.070 -0.011 0.000 2.821 193 H HA 0.333 4.889 4.556 0.000 0.000 0.373 193 H C -0.654 174.706 175.328 0.053 0.000 1.165 193 H CA -0.662 55.383 56.048 -0.006 0.000 1.154 193 H CB 2.795 32.485 29.762 -0.119 0.000 1.765 193 H HN 0.443 nan 8.280 nan 0.000 0.549 194 H N 1.845 121.012 119.070 0.163 0.000 2.744 194 H HA 0.377 4.933 4.556 0.000 0.000 0.339 194 H C -1.480 173.942 175.328 0.157 0.000 1.004 194 H CA -0.538 55.593 56.048 0.139 0.000 1.257 194 H CB 1.872 31.727 29.762 0.156 0.000 1.552 194 H HN 0.576 nan 8.280 nan 0.000 0.522 195 I N 4.279 124.669 120.570 -0.300 0.000 2.509 195 I HA 0.327 4.497 4.170 0.000 0.000 0.293 195 I C -1.145 174.842 176.117 -0.217 0.000 1.020 195 I CA -0.463 60.730 61.300 -0.178 0.000 1.088 195 I CB 1.817 39.764 38.000 -0.089 0.000 1.267 195 I HN 0.712 nan 8.210 nan 0.000 0.430 196 E N 7.316 127.480 120.200 -0.060 0.000 2.304 196 E HA 0.387 4.737 4.350 0.000 0.000 0.277 196 E C -1.515 175.138 176.600 0.088 0.000 0.898 196 E CA -0.704 55.699 56.400 0.005 0.000 0.764 196 E CB 1.866 31.574 29.700 0.012 0.000 1.216 196 E HN 0.571 nan 8.360 nan 0.000 0.419 197 I N 6.289 126.926 120.570 0.113 0.000 2.421 197 I HA 0.024 4.194 4.170 0.000 0.000 0.291 197 I C 1.058 177.208 176.117 0.054 0.000 1.089 197 I CA -0.294 61.071 61.300 0.108 0.000 1.354 197 I CB 0.497 38.586 38.000 0.148 0.000 1.413 197 I HN 0.676 nan 8.210 nan 0.000 0.513 198 I N 3.936 124.497 120.570 -0.016 0.000 2.480 198 I HA -0.027 4.143 4.170 0.000 0.000 0.251 198 I C 1.032 177.100 176.117 -0.081 0.000 1.124 198 I CA 1.083 62.319 61.300 -0.106 0.000 1.444 198 I CB -0.673 37.143 38.000 -0.307 0.000 1.098 198 I HN 0.636 nan 8.210 nan 0.000 0.428 199 S N 0.447 116.107 115.700 -0.066 0.000 2.550 199 S HA 0.658 5.128 4.470 0.000 0.000 0.270 199 S C -0.848 173.681 174.600 -0.119 0.000 1.145 199 S CA -0.736 57.385 58.200 -0.131 0.000 0.852 199 S CB 2.204 65.323 63.200 -0.135 0.000 1.119 199 S HN 0.472 nan 8.310 nan 0.000 0.465 200 H N -1.454 117.451 119.070 -0.276 0.000 3.064 200 H HA 0.705 5.261 4.556 0.000 0.000 0.352 200 H C -1.482 173.608 175.328 -0.397 0.000 1.260 200 H CA -0.853 54.947 56.048 -0.414 0.000 1.160 200 H CB 0.334 29.649 29.762 -0.746 0.000 1.879 200 H HN 0.606 nan 8.280 nan 0.000 0.544 201 D N 0.521 120.766 120.400 -0.259 0.000 2.411 201 D HA 0.091 4.731 4.640 0.000 0.000 0.251 201 D C 1.203 177.404 176.300 -0.166 0.000 1.201 201 D CA -0.866 53.002 54.000 -0.220 0.000 0.996 201 D CB 1.103 41.823 40.800 -0.133 0.000 1.101 201 D HN 0.727 nan 8.370 nan 0.000 0.504 202 K N -0.555 119.776 120.400 -0.116 0.000 2.074 202 K HA -0.214 4.106 4.320 0.000 0.000 0.209 202 K C 0.653 177.266 176.600 0.021 0.000 1.048 202 K CA 1.870 58.129 56.287 -0.047 0.000 0.926 202 K CB -0.142 32.337 32.500 -0.035 0.000 0.713 202 K HN 0.600 nan 8.250 nan 0.000 0.444 203 D N -1.848 118.565 120.400 0.022 0.000 2.363 203 D HA -0.082 4.558 4.640 0.000 0.000 0.214 203 D C -0.478 175.939 176.300 0.194 0.000 1.093 203 D CA -0.306 53.755 54.000 0.100 0.000 0.837 203 D CB -0.266 40.556 40.800 0.037 0.000 0.948 203 D HN 0.304 nan 8.370 nan 0.000 0.507 204 Y N -0.412 119.844 120.300 -0.074 0.000 4.409 204 Y HA -0.305 4.245 4.550 0.000 0.000 0.228 204 Y C 1.824 177.657 175.900 -0.113 0.000 1.108 204 Y CA 0.447 58.433 58.100 -0.191 0.000 1.955 204 Y CB -2.690 35.572 38.460 -0.330 0.000 1.615 204 Y HN 0.013 nan 8.280 nan 0.000 0.665 205 S N -0.299 115.423 115.700 0.037 0.000 2.383 205 S HA -0.100 4.370 4.470 0.000 0.000 0.229 205 S C 0.789 175.399 174.600 0.016 0.000 1.030 205 S CA 1.327 59.552 58.200 0.042 0.000 1.002 205 S CB -0.067 63.145 63.200 0.020 0.000 0.829 205 S HN 0.480 nan 8.310 nan 0.000 0.467 206 N N 0.732 119.406 118.700 -0.044 0.000 2.346 206 N HA 0.458 5.198 4.740 0.000 0.000 0.289 206 N C -1.527 173.907 175.510 -0.126 0.000 1.027 206 N CA -0.140 52.871 53.050 -0.065 0.000 0.864 206 N CB 2.389 40.840 38.487 -0.059 0.000 1.370 206 N HN -0.091 nan 8.380 nan 0.000 0.481 207 V N 2.033 121.864 119.914 -0.137 0.000 2.709 207 V HA 0.370 4.490 4.120 0.000 0.000 0.308 207 V C -0.130 175.912 176.094 -0.086 0.000 1.062 207 V CA -0.979 61.217 62.300 -0.173 0.000 0.901 207 V CB 2.440 34.032 31.823 -0.384 0.000 1.003 207 V HN 0.633 nan 8.190 nan 0.000 0.425 208 N N 3.632 122.304 118.700 -0.046 0.000 2.424 208 N HA 0.533 5.273 4.740 0.000 0.000 0.271 208 N C -1.687 173.866 175.510 0.071 0.000 0.985 208 N CA -0.502 52.556 53.050 0.015 0.000 0.921 208 N CB 1.621 40.120 38.487 0.018 0.000 1.149 208 N HN 0.460 nan 8.380 nan 0.000 0.492 209 L N 3.351 124.649 121.223 0.125 0.000 2.334 209 L HA 0.447 4.787 4.340 0.000 0.000 0.276 209 L C -1.002 176.044 176.870 0.293 0.000 1.014 209 L CA -0.486 54.456 54.840 0.169 0.000 0.815 209 L CB 1.351 43.484 42.059 0.123 0.000 1.268 209 L HN 0.615 nan 8.230 nan 0.000 0.428 210 H N 2.333 121.398 119.070 -0.008 0.000 2.600 210 H HA 0.618 5.174 4.556 0.000 0.000 0.357 210 H C -1.048 174.224 175.328 -0.094 0.000 1.106 210 H CA -0.632 55.376 56.048 -0.067 0.000 1.193 210 H CB 1.876 31.632 29.762 -0.009 0.000 1.594 210 H HN 0.479 nan 8.280 nan 0.000 0.526 211 E N 2.085 122.195 120.200 -0.150 0.000 2.314 211 E HA 0.289 4.639 4.350 0.000 0.000 0.272 211 E C -1.205 175.215 176.600 -0.300 0.000 0.884 211 E CA -0.779 55.551 56.400 -0.116 0.000 0.753 211 E CB 1.520 31.194 29.700 -0.044 0.000 1.213 211 E HN 0.668 nan 8.360 nan 0.000 0.432 212 H N 0.507 119.658 119.070 0.134 0.000 2.637 212 H HA 0.710 5.266 4.556 0.000 0.000 0.363 212 H C -0.973 174.414 175.328 0.099 0.000 1.131 212 H CA -0.733 55.384 56.048 0.116 0.000 1.183 212 H CB 2.059 31.902 29.762 0.135 0.000 1.637 212 H HN 0.558 nan 8.280 nan 0.000 0.531 213 A N 2.519 125.430 122.820 0.152 0.000 2.520 213 A HA 0.509 4.829 4.320 0.000 0.000 0.298 213 A C -1.001 176.569 177.584 -0.024 0.000 1.051 213 A CA -0.878 51.164 52.037 0.008 0.000 0.690 213 A CB 2.084 21.072 19.000 -0.019 0.000 1.281 213 A HN 0.818 nan 8.150 nan 0.000 0.402 214 E N 1.378 121.520 120.200 -0.096 0.000 2.308 214 E HA 0.700 5.051 4.350 0.000 0.000 0.275 214 E C -0.453 176.076 176.600 -0.117 0.000 0.890 214 E CA -0.857 55.492 56.400 -0.085 0.000 0.754 214 E CB 2.043 31.726 29.700 -0.028 0.000 1.207 214 E HN 1.018 nan 8.360 nan 0.000 0.426 215 A N 2.691 125.354 122.820 -0.260 0.000 2.316 215 A HA 0.629 4.949 4.320 0.000 0.000 0.284 215 A C -0.707 176.845 177.584 -0.052 0.000 1.115 215 A CA -0.252 51.588 52.037 -0.329 0.000 0.812 215 A CB -0.001 18.383 19.000 -1.027 0.000 1.064 215 A HN 0.866 nan 8.150 nan 0.000 0.489 216 H N -2.131 116.876 119.070 -0.105 0.000 3.037 216 H HA 0.677 5.232 4.556 -0.000 0.000 0.355 216 H C -0.386 174.966 175.328 0.040 0.000 1.263 216 H CA -0.243 55.785 56.048 -0.033 0.000 1.129 216 H CB 1.560 31.307 29.762 -0.026 0.000 1.861 216 H HN 0.542 nan 8.280 nan 0.000 0.546 217 S N -0.289 115.471 115.700 0.100 0.000 3.053 217 S HA 0.118 4.588 4.470 0.000 0.000 0.255 217 S C 0.165 174.836 174.600 0.118 0.000 0.976 217 S CA -0.185 58.071 58.200 0.094 0.000 1.159 217 S CB -0.738 62.526 63.200 0.108 0.000 1.110 217 S HN 0.876 nan 8.310 nan 0.000 0.633 218 E N 0.000 120.288 120.200 0.147 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.469 56.400 0.114 0.000 0.976 218 E CB 0.000 29.772 29.700 0.119 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440