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 2j5g_1_E DATA FIRST_RESID 5 DATA SEQUENCE QPEYFTKYEN LHFHRDENGI LEVRMHTNGS SLVFTGKTHR EFPDAFYDIS DATA SEQUENCE RDRDNRVVIL TGSGDAWMAE IDFPSLGDVT NPREWDKTYW EGKKVLQNLL DATA SEQUENCE DIEVPVISAV NGAALLHSEY ILTTDIILAS ENTVFQDMPH LNAGIVPGDG DATA SEQUENCE VHILWPLALG LYRGRYFLFT QEKLTAQQAY ELNVVHEVLP QSKLMERAWE DATA SEQUENCE IARTLAKQPT LNLRYTRVAL TQRLKRLVNE GIGYGLALEG ITATDLRNT 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.650 176.000 -0.583 0.000 1.003 5 Q CA 0.000 55.534 55.803 -0.448 0.000 1.022 5 Q CB 0.000 28.529 28.738 -0.348 0.000 1.108 6 P HA 0.074 nan 4.420 nan 0.000 0.269 6 P C 0.228 177.184 177.300 -0.573 0.000 1.209 6 P CA -0.250 62.423 63.100 -0.711 0.000 0.776 6 P CB 0.671 31.791 31.700 -0.967 0.000 0.876 7 E N 0.905 120.945 120.200 -0.267 0.000 2.160 7 E HA -0.206 4.145 4.350 0.002 0.000 0.195 7 E C 1.695 178.215 176.600 -0.134 0.000 0.991 7 E CA 1.477 57.784 56.400 -0.155 0.000 0.810 7 E CB -0.418 29.244 29.700 -0.064 0.000 0.742 7 E HN 0.717 nan 8.360 nan 0.000 0.466 8 Y N -1.502 118.736 120.300 -0.103 0.000 2.497 8 Y HA -0.077 4.474 4.550 0.002 0.000 0.292 8 Y C 1.869 177.669 175.900 -0.168 0.000 1.137 8 Y CA 0.290 58.345 58.100 -0.075 0.000 1.285 8 Y CB -0.675 37.807 38.460 0.037 0.000 0.991 8 Y HN -0.179 nan 8.280 nan 0.000 0.556 9 F N 1.972 121.359 119.950 -0.939 0.000 2.250 9 F HA -0.132 4.396 4.527 0.002 0.000 0.301 9 F C 1.933 177.577 175.800 -0.260 0.000 1.077 9 F CA 1.258 58.743 58.000 -0.858 0.000 1.348 9 F CB -1.020 37.652 39.000 -0.547 0.000 1.040 9 F HN 0.327 nan 8.300 nan 0.000 0.509 10 T N -4.135 110.428 114.554 0.015 0.000 3.228 10 T HA 0.158 4.509 4.350 0.002 0.000 0.278 10 T C 1.382 176.088 174.700 0.009 0.000 1.014 10 T CA -0.378 61.762 62.100 0.066 0.000 0.904 10 T CB 0.176 69.070 68.868 0.044 0.000 1.110 10 T HN 0.141 nan 8.240 nan 0.000 0.541 11 K N 0.541 120.898 120.400 -0.071 0.000 2.356 11 K HA 0.162 4.483 4.320 0.002 0.000 0.195 11 K C -0.818 175.488 176.600 -0.489 0.000 1.037 11 K CA 0.135 56.217 56.287 -0.341 0.000 1.014 11 K CB 0.373 32.536 32.500 -0.561 0.000 0.815 11 K HN 0.471 nan 8.250 nan 0.000 0.507 12 Y N 1.517 121.931 120.300 0.191 0.000 2.345 12 Y HA 0.105 4.656 4.550 0.002 0.000 0.331 12 Y C 0.812 176.819 175.900 0.179 0.000 0.959 12 Y CA -0.782 57.438 58.100 0.200 0.000 1.204 12 Y CB 1.572 40.203 38.460 0.285 0.000 1.135 12 Y HN 0.128 nan 8.280 nan 0.000 0.477 13 E N 0.277 120.598 120.200 0.201 0.000 2.338 13 E HA -0.183 4.168 4.350 0.002 0.000 0.197 13 E C -0.103 176.504 176.600 0.010 0.000 1.007 13 E CA 1.531 58.009 56.400 0.131 0.000 0.849 13 E CB -0.114 29.624 29.700 0.064 0.000 0.774 13 E HN 0.704 nan 8.360 nan 0.000 0.506 14 N N 0.121 118.834 118.700 0.022 0.000 2.235 14 N HA 0.261 5.003 4.740 0.002 0.000 0.209 14 N C -1.079 174.394 175.510 -0.062 0.000 1.122 14 N CA -0.058 52.877 53.050 -0.192 0.000 0.845 14 N CB 0.690 39.170 38.487 -0.011 0.000 1.004 14 N HN 0.054 nan 8.380 nan 0.000 0.499 15 L N 0.293 121.605 121.223 0.149 0.000 2.438 15 L HA 0.334 4.675 4.340 0.002 0.000 0.270 15 L C -0.856 176.164 176.870 0.250 0.000 0.972 15 L CA -0.866 54.021 54.840 0.078 0.000 0.831 15 L CB 1.962 43.896 42.059 -0.209 0.000 1.273 15 L HN 0.259 nan 8.230 nan 0.000 0.405 16 H N 3.506 122.625 119.070 0.082 0.000 2.458 16 H HA 0.509 5.067 4.556 0.002 0.000 0.330 16 H C -1.736 173.503 175.328 -0.148 0.000 1.111 16 H CA -0.369 55.724 56.048 0.075 0.000 1.245 16 H CB 1.365 31.128 29.762 0.000 0.000 1.456 16 H HN 0.383 nan 8.280 nan 0.000 0.488 17 F N 4.746 124.272 119.950 -0.707 0.000 2.520 17 F HA 0.289 4.817 4.527 0.003 0.000 0.322 17 F C 0.301 175.709 175.800 -0.654 0.000 1.103 17 F CA -0.647 56.929 58.000 -0.707 0.000 0.926 17 F CB 1.469 39.739 39.000 -1.218 0.000 1.154 17 F HN 0.601 nan 8.300 nan 0.000 0.453 18 H N 1.530 120.456 119.070 -0.241 0.000 3.046 18 H HA 0.614 5.171 4.556 0.002 0.000 0.363 18 H C -1.870 173.549 175.328 0.151 0.000 1.203 18 H CA -1.228 54.808 56.048 -0.021 0.000 1.169 18 H CB 2.057 31.894 29.762 0.125 0.000 1.851 18 H HN 0.788 nan 8.280 nan 0.000 0.546 19 R N 1.993 122.609 120.500 0.193 0.000 2.628 19 R HA 0.223 4.564 4.340 0.002 0.000 0.288 19 R C -0.901 175.563 176.300 0.273 0.000 0.980 19 R CA -0.546 55.680 56.100 0.211 0.000 0.891 19 R CB 1.659 32.158 30.300 0.333 0.000 1.188 19 R HN 0.872 nan 8.270 nan 0.000 0.450 20 D N 1.817 122.396 120.400 0.298 0.000 2.506 20 D HA -0.037 4.605 4.640 0.002 0.000 0.272 20 D C 0.552 176.959 176.300 0.177 0.000 1.214 20 D CA -0.359 53.796 54.000 0.258 0.000 1.067 20 D CB 0.652 41.656 40.800 0.339 0.000 1.117 20 D HN 0.717 nan 8.370 nan 0.000 0.578 21 E N -0.730 119.553 120.200 0.138 0.000 2.418 21 E HA -0.134 4.217 4.350 0.002 0.000 0.197 21 E C 0.566 177.217 176.600 0.085 0.000 1.026 21 E CA 0.557 57.014 56.400 0.096 0.000 0.862 21 E CB -0.376 29.368 29.700 0.073 0.000 0.799 21 E HN 0.287 nan 8.360 nan 0.000 0.518 22 N N 0.668 119.432 118.700 0.105 0.000 2.336 22 N HA 0.039 4.781 4.740 0.002 0.000 0.189 22 N C 0.914 176.462 175.510 0.062 0.000 1.113 22 N CA 0.853 53.950 53.050 0.079 0.000 0.858 22 N CB 1.082 39.624 38.487 0.092 0.000 0.970 22 N HN 0.434 nan 8.380 nan 0.000 0.471 23 G N 1.399 110.248 108.800 0.081 0.000 2.143 23 G HA2 -0.275 3.687 3.960 0.002 0.000 0.248 23 G HA3 -0.275 3.687 3.960 0.002 0.000 0.248 23 G C -0.004 174.918 174.900 0.036 0.000 0.991 23 G CA -0.247 44.894 45.100 0.068 0.000 0.689 23 G HN 0.335 nan 8.290 nan 0.000 0.522 24 I N 0.645 121.230 120.570 0.026 0.000 2.379 24 I HA 0.396 4.567 4.170 0.002 0.000 0.290 24 I C 0.362 176.403 176.117 -0.126 0.000 1.063 24 I CA -0.683 60.538 61.300 -0.131 0.000 1.351 24 I CB 1.071 38.892 38.000 -0.298 0.000 1.410 24 I HN 0.121 nan 8.210 nan 0.000 0.505 25 L N 7.891 129.024 121.223 -0.151 0.000 2.287 25 L HA 0.397 4.739 4.340 0.002 0.000 0.287 25 L C -0.139 176.606 176.870 -0.208 0.000 1.022 25 L CA -0.031 54.750 54.840 -0.098 0.000 0.814 25 L CB 1.302 43.384 42.059 0.039 0.000 1.217 25 L HN 0.549 nan 8.230 nan 0.000 0.420 26 E N 4.147 124.221 120.200 -0.211 0.000 2.174 26 E HA 0.463 4.815 4.350 0.002 0.000 0.282 26 E C -1.569 174.956 176.600 -0.126 0.000 0.992 26 E CA -0.674 55.659 56.400 -0.112 0.000 0.803 26 E CB 1.323 31.120 29.700 0.161 0.000 1.090 26 E HN 0.537 nan 8.360 nan 0.000 0.396 27 V N 6.001 125.810 119.914 -0.175 0.000 2.334 27 V HA 0.365 4.486 4.120 0.002 0.000 0.281 27 V C -0.048 175.929 176.094 -0.195 0.000 1.016 27 V CA -0.632 61.443 62.300 -0.375 0.000 0.832 27 V CB 1.175 32.754 31.823 -0.407 0.000 0.999 27 V HN 0.610 nan 8.190 nan 0.000 0.439 28 R N 5.493 125.908 120.500 -0.141 0.000 2.310 28 R HA 0.628 4.969 4.340 0.002 0.000 0.324 28 R C -0.523 175.786 176.300 0.015 0.000 0.955 28 R CA -0.624 55.476 56.100 -0.000 0.000 0.830 28 R CB 1.079 31.445 30.300 0.110 0.000 1.154 28 R HN 0.693 nan 8.270 nan 0.000 0.458 29 M N 4.655 124.234 119.600 -0.035 0.000 2.217 29 M HA 0.210 4.692 4.480 0.002 0.000 0.354 29 M C -0.436 175.929 176.300 0.109 0.000 1.225 29 M CA 0.128 55.423 55.300 -0.008 0.000 1.137 29 M CB 0.898 33.447 32.600 -0.083 0.000 1.576 29 M HN 0.768 nan 8.290 nan 0.000 0.461 30 H N -0.689 118.405 119.070 0.040 0.000 3.042 30 H HA 0.575 5.132 4.556 0.002 0.000 0.346 30 H C -1.647 173.710 175.328 0.049 0.000 1.294 30 H CA -1.037 55.031 56.048 0.033 0.000 1.141 30 H CB 1.236 31.015 29.762 0.028 0.000 1.872 30 H HN 0.447 nan 8.280 nan 0.000 0.541 31 T N 3.178 117.746 114.554 0.023 0.000 2.864 31 T HA 0.245 4.597 4.350 0.002 0.000 0.310 31 T C -0.253 174.532 174.700 0.142 0.000 1.040 31 T CA -0.824 61.269 62.100 -0.012 0.000 0.977 31 T CB 0.021 68.878 68.868 -0.019 0.000 0.976 31 T HN 0.769 nan 8.240 nan 0.000 0.459 32 N N 2.415 121.244 118.700 0.215 0.000 2.710 32 N HA -0.247 4.495 4.740 0.002 0.000 0.249 32 N C 1.183 176.802 175.510 0.183 0.000 1.059 32 N CA 1.531 54.703 53.050 0.204 0.000 0.720 32 N CB -1.252 37.291 38.487 0.093 0.000 0.983 32 N HN 1.269 nan 8.380 nan 0.000 0.544 33 G N -2.563 106.414 108.800 0.295 0.000 2.179 33 G HA2 -0.322 3.639 3.960 0.002 0.000 0.260 33 G HA3 -0.322 3.639 3.960 0.002 0.000 0.260 33 G C 0.271 175.201 174.900 0.050 0.000 0.977 33 G CA 0.652 45.761 45.100 0.014 0.000 0.641 33 G HN 0.557 nan 8.290 nan 0.000 0.533 34 S N -0.169 115.594 115.700 0.104 0.000 2.738 34 S HA 0.712 5.183 4.470 0.002 0.000 0.284 34 S C 0.830 175.480 174.600 0.082 0.000 1.146 34 S CA 0.095 58.336 58.200 0.069 0.000 0.997 34 S CB 1.268 64.500 63.200 0.052 0.000 1.081 34 S HN 0.617 nan 8.310 nan 0.000 0.553 35 S N 1.261 116.993 115.700 0.054 0.000 2.558 35 S HA 0.042 4.514 4.470 0.002 0.000 0.287 35 S C -0.007 174.615 174.600 0.036 0.000 1.321 35 S CA -0.336 57.891 58.200 0.045 0.000 1.048 35 S CB -0.103 63.120 63.200 0.038 0.000 0.844 35 S HN 0.472 nan 8.310 nan 0.000 0.512 36 L N 4.122 125.356 121.223 0.018 0.000 2.453 36 L HA 0.227 4.568 4.340 0.002 0.000 0.272 36 L C -0.645 176.237 176.870 0.019 0.000 1.182 36 L CA 0.369 55.217 54.840 0.014 0.000 0.858 36 L CB 0.387 42.458 42.059 0.019 0.000 1.120 36 L HN 0.416 nan 8.230 nan 0.000 0.474 37 V N 6.643 126.557 119.914 -0.001 0.000 2.333 37 V HA 0.204 4.326 4.120 0.002 0.000 0.274 37 V C 0.021 176.106 176.094 -0.016 0.000 1.028 37 V CA -0.545 61.751 62.300 -0.006 0.000 0.851 37 V CB 0.618 32.422 31.823 -0.031 0.000 1.000 37 V HN 0.587 nan 8.190 nan 0.000 0.456 38 F N 5.301 125.186 119.950 -0.109 0.000 2.484 38 F HA 0.496 5.025 4.527 0.002 0.000 0.360 38 F C 0.874 176.593 175.800 -0.136 0.000 1.101 38 F CA 0.448 58.376 58.000 -0.120 0.000 1.251 38 F CB 0.982 39.962 39.000 -0.033 0.000 1.132 38 F HN 0.666 nan 8.300 nan 0.000 0.570 39 T N 1.060 115.179 114.554 -0.726 0.000 2.838 39 T HA 0.478 4.829 4.350 0.002 0.000 0.292 39 T C 0.881 175.306 174.700 -0.458 0.000 1.113 39 T CA -0.399 61.452 62.100 -0.416 0.000 1.008 39 T CB 1.115 69.794 68.868 -0.315 0.000 1.259 39 T HN 0.599 nan 8.240 nan 0.000 0.520 40 G N 0.067 108.745 108.800 -0.203 0.000 2.442 40 G HA2 -0.211 3.751 3.960 0.002 0.000 0.219 40 G HA3 -0.211 3.751 3.960 0.002 0.000 0.219 40 G C 1.278 176.079 174.900 -0.165 0.000 1.141 40 G CA 1.198 46.222 45.100 -0.126 0.000 0.763 40 G HN 0.896 nan 8.290 nan 0.000 0.554 41 K N 0.450 120.723 120.400 -0.213 0.000 2.026 41 K HA -0.146 4.175 4.320 0.002 0.000 0.208 41 K C 2.787 179.185 176.600 -0.338 0.000 1.048 41 K CA 2.038 58.205 56.287 -0.200 0.000 0.929 41 K CB -0.451 31.952 32.500 -0.160 0.000 0.713 41 K HN 0.428 nan 8.250 nan 0.000 0.439 42 T N -1.490 112.667 114.554 -0.662 0.000 2.821 42 T HA -0.187 4.164 4.350 0.002 0.000 0.267 42 T C 1.980 176.100 174.700 -0.966 0.000 1.046 42 T CA 1.179 62.570 62.100 -1.181 0.000 1.139 42 T CB -0.573 67.180 68.868 -1.857 0.000 0.871 42 T HN 0.329 nan 8.240 nan 0.000 0.454 43 H N 1.561 120.165 119.070 -0.777 0.000 2.387 43 H HA 0.037 4.595 4.556 0.002 0.000 0.299 43 H C 2.576 177.859 175.328 -0.074 0.000 1.090 43 H CA 1.686 57.611 56.048 -0.205 0.000 1.332 43 H CB -0.058 29.706 29.762 0.002 0.000 1.386 43 H HN 0.441 nan 8.280 nan 0.000 0.516 44 R N 0.504 121.005 120.500 0.001 0.000 2.075 44 R HA -0.050 4.292 4.340 0.002 0.000 0.226 44 R C 1.987 178.317 176.300 0.050 0.000 1.114 44 R CA 1.212 57.349 56.100 0.062 0.000 0.972 44 R CB 0.185 30.517 30.300 0.053 0.000 0.869 44 R HN 0.374 nan 8.270 nan 0.000 0.437 45 E N -0.479 119.726 120.200 0.008 0.000 2.190 45 E HA -0.063 4.289 4.350 0.002 0.000 0.191 45 E C 1.699 178.352 176.600 0.089 0.000 0.978 45 E CA 0.369 56.855 56.400 0.144 0.000 0.839 45 E CB 0.041 29.896 29.700 0.258 0.000 0.787 45 E HN 0.220 nan 8.360 nan 0.000 0.473 46 F N 1.324 121.091 119.950 -0.306 0.000 2.126 46 F HA -0.102 4.427 4.527 0.003 0.000 0.299 46 F C -0.685 174.704 175.800 -0.685 0.000 1.096 46 F CA 0.482 58.082 58.000 -0.667 0.000 1.255 46 F CB -1.973 36.709 39.000 -0.530 0.000 0.997 46 F HN 0.081 nan 8.300 nan 0.000 0.479 47 P HA -0.141 nan 4.420 nan 0.000 0.216 47 P C 1.202 178.507 177.300 0.008 0.000 1.150 47 P CA 1.680 64.772 63.100 -0.014 0.000 0.837 47 P CB -0.024 31.675 31.700 -0.001 0.000 0.786 48 D N -0.562 119.846 120.400 0.014 0.000 2.149 48 D HA -0.054 4.588 4.640 0.002 0.000 0.201 48 D C 2.072 178.376 176.300 0.006 0.000 0.972 48 D CA 1.362 55.418 54.000 0.093 0.000 0.835 48 D CB -0.620 40.309 40.800 0.215 0.000 0.966 48 D HN 0.068 nan 8.370 nan 0.000 0.476 49 A N 0.584 123.158 122.820 -0.410 0.000 1.902 49 A HA -0.161 4.160 4.320 0.002 0.000 0.217 49 A C 1.926 179.346 177.584 -0.274 0.000 1.181 49 A CA 1.003 52.621 52.037 -0.698 0.000 0.623 49 A CB -0.853 17.338 19.000 -1.350 0.000 0.818 49 A HN 0.100 nan 8.150 nan 0.000 0.443 50 F N -1.750 118.087 119.950 -0.188 0.000 2.186 50 F HA -0.077 4.452 4.527 0.002 0.000 0.299 50 F C 2.151 177.887 175.800 -0.106 0.000 1.090 50 F CA 0.544 58.446 58.000 -0.162 0.000 1.307 50 F CB -1.354 37.524 39.000 -0.203 0.000 1.019 50 F HN 0.400 nan 8.300 nan 0.000 0.489 51 Y N 1.263 121.577 120.300 0.023 0.000 2.128 51 Y HA -0.289 4.262 4.550 0.003 0.000 0.284 51 Y C 2.299 178.140 175.900 -0.097 0.000 1.154 51 Y CA 1.869 59.953 58.100 -0.026 0.000 1.149 51 Y CB -0.342 38.110 38.460 -0.014 0.000 0.976 51 Y HN -0.052 nan 8.280 nan 0.000 0.505 52 D N 0.234 120.670 120.400 0.060 0.000 2.123 52 D HA -0.229 4.413 4.640 0.002 0.000 0.196 52 D C 2.237 178.213 176.300 -0.540 0.000 0.992 52 D CA 1.895 55.718 54.000 -0.296 0.000 0.833 52 D CB -0.444 40.062 40.800 -0.490 0.000 0.954 52 D HN 0.446 nan 8.370 nan 0.000 0.455 53 I N 1.114 121.506 120.570 -0.297 0.000 2.163 53 I HA -0.292 3.879 4.170 0.002 0.000 0.243 53 I C 2.516 178.590 176.117 -0.072 0.000 1.085 53 I CA 1.446 62.706 61.300 -0.068 0.000 1.347 53 I CB -0.312 37.767 38.000 0.133 0.000 1.044 53 I HN 0.020 nan 8.210 nan 0.000 0.408 54 S N 0.729 116.350 115.700 -0.131 0.000 2.423 54 S HA -0.217 4.254 4.470 0.002 0.000 0.231 54 S C 2.143 176.632 174.600 -0.185 0.000 1.014 54 S CA 0.856 58.949 58.200 -0.179 0.000 0.965 54 S CB -0.462 62.562 63.200 -0.293 0.000 0.785 54 S HN 0.415 nan 8.310 nan 0.000 0.495 55 R N 1.361 121.746 120.500 -0.192 0.000 2.148 55 R HA 0.010 4.352 4.340 0.002 0.000 0.223 55 R C -0.171 176.111 176.300 -0.030 0.000 1.088 55 R CA 1.089 57.128 56.100 -0.101 0.000 0.985 55 R CB -0.319 29.974 30.300 -0.012 0.000 0.880 55 R HN 0.392 nan 8.270 nan 0.000 0.451 56 D N 0.678 121.072 120.400 -0.011 0.000 2.365 56 D HA 0.041 4.683 4.640 0.002 0.000 0.237 56 D C 0.360 176.697 176.300 0.061 0.000 1.190 56 D CA -0.064 53.980 54.000 0.074 0.000 0.867 56 D CB 0.788 41.720 40.800 0.220 0.000 1.050 56 D HN 0.074 nan 8.370 nan 0.000 0.491 57 R N 2.396 122.917 120.500 0.036 0.000 2.285 57 R HA -0.047 4.295 4.340 0.002 0.000 0.213 57 R C 0.472 176.788 176.300 0.026 0.000 1.068 57 R CA 0.502 56.613 56.100 0.017 0.000 1.004 57 R CB 0.319 30.621 30.300 0.004 0.000 0.873 57 R HN 0.427 nan 8.270 nan 0.000 0.467 58 D N 0.526 120.958 120.400 0.053 0.000 2.317 58 D HA -0.036 4.606 4.640 0.002 0.000 0.211 58 D C -0.050 176.299 176.300 0.081 0.000 0.966 58 D CA 0.666 54.701 54.000 0.058 0.000 0.876 58 D CB -0.034 40.800 40.800 0.057 0.000 0.927 58 D HN 0.069 nan 8.370 nan 0.000 0.519 59 N N 1.061 119.821 118.700 0.100 0.000 2.420 59 N HA 0.112 4.854 4.740 0.002 0.000 0.262 59 N C 1.075 176.602 175.510 0.028 0.000 1.144 59 N CA 0.115 53.219 53.050 0.091 0.000 0.952 59 N CB 1.150 39.709 38.487 0.121 0.000 1.081 59 N HN 0.148 nan 8.380 nan 0.000 0.480 60 R N 0.692 121.196 120.500 0.006 0.000 2.250 60 R HA 0.270 4.611 4.340 0.002 0.000 0.194 60 R C -0.159 176.111 176.300 -0.048 0.000 0.927 60 R CA 0.321 56.408 56.100 -0.023 0.000 1.052 60 R CB 0.775 31.064 30.300 -0.017 0.000 1.055 60 R HN 0.213 nan 8.270 nan 0.000 0.537 61 V N 1.074 120.947 119.914 -0.069 0.000 2.888 61 V HA 0.333 4.455 4.120 0.002 0.000 0.309 61 V C -0.810 175.201 176.094 -0.139 0.000 1.114 61 V CA -0.912 61.322 62.300 -0.111 0.000 0.940 61 V CB 2.756 34.491 31.823 -0.147 0.000 1.021 61 V HN -0.235 nan 8.190 nan 0.000 0.426 62 V N 4.963 124.794 119.914 -0.137 0.000 2.555 62 V HA 0.579 4.701 4.120 0.002 0.000 0.302 62 V C -0.462 175.524 176.094 -0.180 0.000 1.038 62 V CA -0.485 61.730 62.300 -0.142 0.000 0.887 62 V CB 1.979 33.750 31.823 -0.087 0.000 0.991 62 V HN 0.694 nan 8.190 nan 0.000 0.434 63 I N 5.164 125.603 120.570 -0.218 0.000 2.362 63 I HA 0.423 4.595 4.170 0.002 0.000 0.289 63 I C -0.846 175.221 176.117 -0.083 0.000 0.994 63 I CA -0.603 60.590 61.300 -0.180 0.000 1.158 63 I CB 1.743 39.564 38.000 -0.299 0.000 1.315 63 I HN 0.391 nan 8.210 nan 0.000 0.451 64 L N 6.820 128.036 121.223 -0.011 0.000 2.296 64 L HA 0.706 5.047 4.340 0.002 0.000 0.286 64 L C -0.255 176.725 176.870 0.184 0.000 1.023 64 L CA 0.533 55.408 54.840 0.060 0.000 0.812 64 L CB 1.649 43.757 42.059 0.082 0.000 1.223 64 L HN 0.658 nan 8.230 nan 0.000 0.421 65 T N 2.332 116.985 114.554 0.164 0.000 2.787 65 T HA 0.808 5.159 4.350 0.002 0.000 0.297 65 T C -0.365 174.379 174.700 0.073 0.000 1.221 65 T CA -0.017 62.224 62.100 0.235 0.000 1.006 65 T CB 1.256 70.238 68.868 0.191 0.000 1.328 65 T HN 0.830 nan 8.240 nan 0.000 0.509 66 G N 0.542 109.385 108.800 0.071 0.000 2.938 66 G HA2 0.667 4.629 3.960 0.002 0.000 0.258 66 G HA3 0.667 4.629 3.960 0.002 0.000 0.258 66 G C -0.983 173.945 174.900 0.046 0.000 1.356 66 G CA -0.505 44.556 45.100 -0.065 0.000 1.052 66 G HN 0.776 nan 8.290 nan 0.000 0.550 67 S N -1.705 114.019 115.700 0.041 0.000 2.600 67 S HA 0.767 5.238 4.470 0.002 0.000 0.300 67 S C 0.670 175.301 174.600 0.052 0.000 1.087 67 S CA 0.309 58.541 58.200 0.054 0.000 0.965 67 S CB 1.291 64.532 63.200 0.067 0.000 1.089 67 S HN 2.017 nan 8.310 nan 0.000 0.496 68 G N 2.480 111.304 108.800 0.041 0.000 2.566 68 G HA2 -0.289 3.672 3.960 0.002 0.000 0.280 68 G HA3 -0.289 3.672 3.960 0.002 0.000 0.280 68 G C 0.022 174.951 174.900 0.048 0.000 1.225 68 G CA 0.726 45.848 45.100 0.037 0.000 0.966 68 G HN 0.891 nan 8.290 nan 0.000 0.560 69 D N 0.730 121.157 120.400 0.045 0.000 2.369 69 D HA 0.574 5.215 4.640 0.002 0.000 0.211 69 D C 0.742 177.077 176.300 0.058 0.000 1.077 69 D CA 1.259 55.286 54.000 0.046 0.000 0.842 69 D CB 0.118 40.937 40.800 0.032 0.000 0.947 69 D HN 1.409 nan 8.370 nan 0.000 0.509 70 A N -0.471 122.393 122.820 0.074 0.000 2.414 70 A HA 0.478 4.799 4.320 0.002 0.000 0.306 70 A C -0.381 177.299 177.584 0.159 0.000 1.054 70 A CA -0.985 51.114 52.037 0.103 0.000 0.724 70 A CB 0.828 19.874 19.000 0.077 0.000 1.267 70 A HN 0.158 nan 8.150 nan 0.000 0.418 71 W N 2.662 123.967 121.300 0.008 0.000 2.444 71 W HA 0.338 4.999 4.660 0.002 0.000 0.308 71 W C 0.474 177.039 176.519 0.078 0.000 1.183 71 W CA 1.333 58.703 57.345 0.042 0.000 1.340 71 W CB 0.171 29.641 29.460 0.017 0.000 1.138 71 W HN 0.468 nan 8.180 nan 0.000 0.510 72 M N -0.223 119.565 119.600 0.313 0.000 2.272 72 M HA 0.332 4.814 4.480 0.002 0.000 0.240 72 M C -0.741 175.654 176.300 0.158 0.000 0.991 72 M CA 0.060 55.432 55.300 0.121 0.000 1.008 72 M CB 1.553 34.155 32.600 0.004 0.000 2.221 72 M HN 0.006 nan 8.290 nan 0.000 0.469 73 A N 3.561 126.430 122.820 0.081 0.000 2.600 73 A HA 0.458 4.779 4.320 0.002 0.000 0.252 73 A C -0.239 177.355 177.584 0.015 0.000 1.200 73 A CA -0.068 52.001 52.037 0.052 0.000 0.981 73 A CB 0.588 19.618 19.000 0.050 0.000 1.207 73 A HN 0.709 nan 8.150 nan 0.000 0.577 74 E N -0.640 119.564 120.200 0.007 0.000 2.317 74 E HA 0.695 5.046 4.350 0.002 0.000 0.270 74 E C -1.608 174.957 176.600 -0.059 0.000 0.885 74 E CA -0.529 55.854 56.400 -0.029 0.000 0.760 74 E CB 2.731 32.425 29.700 -0.011 0.000 1.227 74 E HN 0.334 nan 8.360 nan 0.000 0.434 75 I N 1.044 121.505 120.570 -0.182 0.000 2.802 75 I HA 0.260 4.432 4.170 0.002 0.000 0.298 75 I C -1.668 174.249 176.117 -0.333 0.000 1.176 75 I CA -0.652 60.478 61.300 -0.283 0.000 1.025 75 I CB 2.029 39.683 38.000 -0.576 0.000 1.243 75 I HN 0.433 nan 8.210 nan 0.000 0.424 76 D N 6.038 126.312 120.400 -0.211 0.000 2.485 76 D HA 0.216 4.857 4.640 0.002 0.000 0.221 76 D C 0.567 176.824 176.300 -0.070 0.000 1.112 76 D CA -0.089 53.843 54.000 -0.114 0.000 0.911 76 D CB 0.343 41.106 40.800 -0.062 0.000 1.019 76 D HN 0.436 nan 8.370 nan 0.000 0.516 77 F N 2.647 122.628 119.950 0.051 0.000 2.095 77 F HA -0.077 4.451 4.527 0.002 0.000 0.298 77 F C -0.415 175.413 175.800 0.047 0.000 1.104 77 F CA 0.886 58.919 58.000 0.055 0.000 1.232 77 F CB -1.074 37.949 39.000 0.040 0.000 0.987 77 F HN 0.383 nan 8.300 nan 0.000 0.475 78 P HA -0.203 nan 4.420 nan 0.000 0.216 78 P C 1.681 179.034 177.300 0.088 0.000 1.150 78 P CA 2.175 65.353 63.100 0.130 0.000 0.843 78 P CB -0.287 31.468 31.700 0.093 0.000 0.787 79 S N -1.048 114.687 115.700 0.059 0.000 2.500 79 S HA -0.084 4.387 4.470 0.002 0.000 0.239 79 S C 1.714 176.325 174.600 0.019 0.000 0.989 79 S CA 0.786 58.996 58.200 0.016 0.000 0.951 79 S CB -1.517 61.665 63.200 -0.029 0.000 0.759 79 S HN 0.107 nan 8.310 nan 0.000 0.523 80 L N 1.209 122.471 121.223 0.066 0.000 2.465 80 L HA 0.261 4.602 4.340 0.002 0.000 0.224 80 L C 1.548 178.458 176.870 0.066 0.000 1.145 80 L CA 0.341 55.222 54.840 0.068 0.000 0.834 80 L CB -1.383 40.765 42.059 0.148 0.000 0.944 80 L HN 0.669 nan 8.230 nan 0.000 0.451 81 G N 0.392 109.238 108.800 0.076 0.000 2.756 81 G HA2 -0.256 3.705 3.960 0.002 0.000 0.678 81 G HA3 -0.256 3.705 3.960 0.002 0.000 0.678 81 G C -0.707 174.258 174.900 0.109 0.000 1.349 81 G CA -0.404 44.742 45.100 0.076 0.000 0.847 81 G HN 0.174 nan 8.290 nan 0.000 0.548 82 D N 0.579 121.039 120.400 0.099 0.000 2.455 82 D HA 0.304 4.945 4.640 0.002 0.000 0.234 82 D C 2.080 178.473 176.300 0.156 0.000 1.224 82 D CA 0.525 54.587 54.000 0.104 0.000 0.999 82 D CB 0.355 41.200 40.800 0.075 0.000 1.072 82 D HN 1.237 nan 8.370 nan 0.000 0.514 83 V N 1.924 121.962 119.914 0.207 0.000 2.688 83 V HA -0.217 3.905 4.120 0.002 0.000 0.256 83 V C 1.944 178.151 176.094 0.188 0.000 1.084 83 V CA 2.130 64.635 62.300 0.342 0.000 1.103 83 V CB -1.600 30.456 31.823 0.390 0.000 0.688 83 V HN 0.602 nan 8.190 nan 0.000 0.480 84 T N -2.050 112.556 114.554 0.087 0.000 3.118 84 T HA 0.014 4.366 4.350 0.002 0.000 0.260 84 T C 0.851 175.573 174.700 0.037 0.000 1.139 84 T CA 0.635 62.745 62.100 0.017 0.000 1.085 84 T CB -0.707 68.160 68.868 -0.002 0.000 0.934 84 T HN 0.550 nan 8.240 nan 0.000 0.518 85 N N 2.441 121.194 118.700 0.088 0.000 2.426 85 N HA 0.287 5.029 4.740 0.002 0.000 0.257 85 N C -1.882 173.710 175.510 0.137 0.000 1.002 85 N CA -2.669 50.433 53.050 0.086 0.000 0.942 85 N CB 2.062 40.597 38.487 0.080 0.000 1.112 85 N HN -0.027 nan 8.380 nan 0.000 0.499 86 P HA -0.106 nan 4.420 nan 0.000 0.221 86 P C 0.684 178.083 177.300 0.165 0.000 1.145 86 P CA 1.124 64.315 63.100 0.152 0.000 0.795 86 P CB 0.456 32.204 31.700 0.079 0.000 0.775 87 R N -0.370 120.198 120.500 0.112 0.000 2.148 87 R HA -0.030 4.312 4.340 0.002 0.000 0.223 87 R C 2.075 178.434 176.300 0.099 0.000 1.088 87 R CA 0.767 56.921 56.100 0.089 0.000 0.985 87 R CB -0.211 30.123 30.300 0.056 0.000 0.880 87 R HN 0.226 nan 8.270 nan 0.000 0.451 88 E N 0.022 120.299 120.200 0.128 0.000 2.102 88 E HA -0.145 4.207 4.350 0.002 0.000 0.190 88 E C 1.582 178.281 176.600 0.165 0.000 0.971 88 E CA 0.417 56.891 56.400 0.123 0.000 0.821 88 E CB -0.273 29.498 29.700 0.118 0.000 0.777 88 E HN 0.431 nan 8.360 nan 0.000 0.460 89 W N 2.660 124.001 121.300 0.069 0.000 2.350 89 W HA -0.243 4.418 4.660 0.002 0.000 0.289 89 W C 1.273 177.889 176.519 0.161 0.000 1.215 89 W CA 1.917 59.321 57.345 0.099 0.000 1.236 89 W CB -0.034 29.471 29.460 0.076 0.000 1.130 89 W HN 0.094 nan 8.180 nan 0.000 0.541 90 D N 0.410 120.905 120.400 0.157 0.000 2.182 90 D HA -0.209 4.432 4.640 0.002 0.000 0.201 90 D C 2.010 178.398 176.300 0.148 0.000 0.986 90 D CA 1.871 55.959 54.000 0.148 0.000 0.847 90 D CB -0.059 40.825 40.800 0.141 0.000 0.942 90 D HN 0.136 nan 8.370 nan 0.000 0.467 91 K N -0.812 119.623 120.400 0.059 0.000 2.025 91 K HA -0.069 4.252 4.320 0.002 0.000 0.207 91 K C 2.185 178.828 176.600 0.072 0.000 1.049 91 K CA 1.552 57.887 56.287 0.079 0.000 0.933 91 K CB -0.219 32.301 32.500 0.035 0.000 0.714 91 K HN 0.099 nan 8.250 nan 0.000 0.438 92 T N 0.687 115.126 114.554 -0.192 0.000 2.708 92 T HA -0.210 4.142 4.350 0.002 0.000 0.266 92 T C 1.601 176.165 174.700 -0.226 0.000 1.037 92 T CA 1.450 63.319 62.100 -0.384 0.000 1.146 92 T CB -0.457 67.792 68.868 -1.032 0.000 0.865 92 T HN 0.298 nan 8.240 nan 0.000 0.435 93 Y N 0.220 120.203 120.300 -0.528 0.000 2.097 93 Y HA -0.239 4.312 4.550 0.003 0.000 0.282 93 Y C 2.321 178.274 175.900 0.088 0.000 1.152 93 Y CA 1.428 59.441 58.100 -0.146 0.000 1.136 93 Y CB -0.601 37.840 38.460 -0.032 0.000 0.975 93 Y HN 0.320 nan 8.280 nan 0.000 0.498 94 W N 1.617 122.886 121.300 -0.051 0.000 2.358 94 W HA -0.151 4.510 4.660 0.003 0.000 0.303 94 W C 2.116 178.583 176.519 -0.086 0.000 1.208 94 W CA 2.381 59.660 57.345 -0.109 0.000 1.274 94 W CB -0.194 29.292 29.460 0.043 0.000 1.138 94 W HN 0.198 nan 8.180 nan 0.000 0.515 95 E N -0.855 119.499 120.200 0.257 0.000 2.150 95 E HA -0.103 4.248 4.350 0.002 0.000 0.193 95 E C 2.398 178.945 176.600 -0.089 0.000 0.985 95 E CA 1.100 57.566 56.400 0.111 0.000 0.814 95 E CB -0.676 29.191 29.700 0.279 0.000 0.752 95 E HN 0.412 nan 8.360 nan 0.000 0.466 96 G N 1.410 110.223 108.800 0.022 0.000 2.421 96 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 96 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 96 G C 1.433 176.291 174.900 -0.070 0.000 1.143 96 G CA 0.372 45.497 45.100 0.042 0.000 0.784 96 G HN 0.084 nan 8.290 nan 0.000 0.541 97 K N 0.198 120.455 120.400 -0.237 0.000 2.031 97 K HA 0.017 4.339 4.320 0.002 0.000 0.205 97 K C 2.500 178.927 176.600 -0.289 0.000 1.049 97 K CA 0.753 56.872 56.287 -0.280 0.000 0.939 97 K CB -0.066 32.171 32.500 -0.438 0.000 0.717 97 K HN -0.010 nan 8.250 nan 0.000 0.438 98 K N 1.013 121.150 120.400 -0.439 0.000 2.148 98 K HA -0.080 4.242 4.320 0.002 0.000 0.204 98 K C 2.128 178.628 176.600 -0.167 0.000 1.050 98 K CA 0.677 56.729 56.287 -0.392 0.000 0.942 98 K CB -0.568 31.552 32.500 -0.633 0.000 0.724 98 K HN 0.016 nan 8.250 nan 0.000 0.446 99 V N 1.403 121.249 119.914 -0.113 0.000 2.427 99 V HA -0.179 3.943 4.120 0.002 0.000 0.248 99 V C 2.099 178.186 176.094 -0.012 0.000 1.051 99 V CA 1.326 63.629 62.300 0.005 0.000 1.048 99 V CB -0.129 31.714 31.823 0.034 0.000 0.666 99 V HN 0.192 nan 8.190 nan 0.000 0.456 100 L N -0.661 120.544 121.223 -0.029 0.000 2.131 100 L HA -0.141 4.200 4.340 0.002 0.000 0.206 100 L C 2.583 179.401 176.870 -0.086 0.000 1.087 100 L CA 1.805 56.616 54.840 -0.050 0.000 0.767 100 L CB -0.651 41.406 42.059 -0.002 0.000 0.917 100 L HN 0.390 nan 8.230 nan 0.000 0.441 101 Q N 0.483 120.231 119.800 -0.086 0.000 2.061 101 Q HA -0.227 4.115 4.340 0.002 0.000 0.204 101 Q C 1.943 177.895 176.000 -0.080 0.000 0.984 101 Q CA 1.930 57.681 55.803 -0.086 0.000 0.846 101 Q CB 0.133 28.813 28.738 -0.097 0.000 0.902 101 Q HN 0.464 nan 8.270 nan 0.000 0.421 102 N N 0.146 118.816 118.700 -0.049 0.000 2.216 102 N HA -0.093 4.649 4.740 0.002 0.000 0.183 102 N C 1.698 177.150 175.510 -0.096 0.000 1.017 102 N CA 0.657 53.696 53.050 -0.019 0.000 0.861 102 N CB -0.262 38.297 38.487 0.121 0.000 0.986 102 N HN 0.243 nan 8.380 nan 0.000 0.428 103 L N 0.595 121.707 121.223 -0.185 0.000 2.017 103 L HA -0.097 4.244 4.340 0.002 0.000 0.208 103 L C 1.966 178.660 176.870 -0.292 0.000 1.073 103 L CA 1.028 55.603 54.840 -0.441 0.000 0.745 103 L CB -0.274 41.401 42.059 -0.641 0.000 0.894 103 L HN 0.149 nan 8.230 nan 0.000 0.432 104 L N -0.650 120.450 121.223 -0.204 0.000 2.131 104 L HA -0.239 4.102 4.340 0.002 0.000 0.210 104 L C 1.591 178.377 176.870 -0.139 0.000 1.092 104 L CA 0.987 55.733 54.840 -0.156 0.000 0.759 104 L CB -0.415 41.572 42.059 -0.121 0.000 0.903 104 L HN 0.238 nan 8.230 nan 0.000 0.435 105 D N -0.204 120.111 120.400 -0.142 0.000 2.349 105 D HA 0.118 4.759 4.640 0.002 0.000 0.224 105 D C 0.722 176.927 176.300 -0.159 0.000 1.029 105 D CA 0.232 54.147 54.000 -0.142 0.000 0.879 105 D CB -0.030 40.676 40.800 -0.156 0.000 0.906 105 D HN 0.185 nan 8.370 nan 0.000 0.528 106 I N 1.164 121.638 120.570 -0.160 0.000 2.741 106 I HA -0.121 4.051 4.170 0.002 0.000 0.288 106 I C 1.154 177.208 176.117 -0.105 0.000 1.192 106 I CA 0.568 61.787 61.300 -0.136 0.000 1.426 106 I CB 0.502 38.416 38.000 -0.143 0.000 1.367 106 I HN -0.178 nan 8.210 nan 0.000 0.563 107 E N 6.481 126.632 120.200 -0.082 0.000 2.511 107 E HA 0.230 4.581 4.350 0.002 0.000 0.214 107 E C -0.819 175.757 176.600 -0.039 0.000 1.062 107 E CA -0.226 56.145 56.400 -0.049 0.000 1.213 107 E CB 0.312 29.994 29.700 -0.031 0.000 1.214 107 E HN 0.483 nan 8.360 nan 0.000 0.441 108 V N -3.617 116.265 119.914 -0.054 0.000 3.159 108 V HA 0.707 4.829 4.120 0.002 0.000 0.308 108 V C -2.787 173.267 176.094 -0.066 0.000 1.190 108 V CA -3.019 59.248 62.300 -0.054 0.000 1.037 108 V CB 1.566 33.357 31.823 -0.054 0.000 1.060 108 V HN -0.108 nan 8.190 nan 0.000 0.437 109 P HA 0.278 nan 4.420 nan 0.000 0.266 109 P C -0.710 176.536 177.300 -0.088 0.000 1.195 109 P CA 0.153 63.209 63.100 -0.074 0.000 0.768 109 P CB 0.690 32.348 31.700 -0.070 0.000 0.838 110 V N 5.033 124.892 119.914 -0.091 0.000 2.409 110 V HA 0.367 4.489 4.120 0.002 0.000 0.291 110 V C 0.395 176.441 176.094 -0.080 0.000 1.020 110 V CA -0.502 61.738 62.300 -0.099 0.000 0.848 110 V CB 1.368 33.121 31.823 -0.117 0.000 0.990 110 V HN 0.370 nan 8.190 nan 0.000 0.430 111 I N 3.205 123.725 120.570 -0.084 0.000 2.321 111 I HA 0.328 4.500 4.170 0.002 0.000 0.291 111 I C 0.493 176.594 176.117 -0.026 0.000 0.998 111 I CA 0.152 61.418 61.300 -0.056 0.000 1.227 111 I CB 1.677 39.625 38.000 -0.086 0.000 1.368 111 I HN 0.528 nan 8.210 nan 0.000 0.466 112 S N 5.137 120.838 115.700 0.002 0.000 2.489 112 S HA 0.531 5.002 4.470 0.002 0.000 0.277 112 S C 0.153 174.787 174.600 0.055 0.000 1.230 112 S CA -0.617 57.608 58.200 0.042 0.000 1.053 112 S CB 1.146 64.347 63.200 0.001 0.000 0.955 112 S HN 0.685 nan 8.310 nan 0.000 0.488 113 A N 3.979 126.865 122.820 0.111 0.000 2.412 113 A HA 0.518 4.839 4.320 0.002 0.000 0.334 113 A C -0.271 177.422 177.584 0.181 0.000 1.419 113 A CA -0.625 51.485 52.037 0.122 0.000 0.930 113 A CB 0.052 19.129 19.000 0.128 0.000 1.149 113 A HN 0.620 nan 8.150 nan 0.000 0.515 114 V N 3.514 123.482 119.914 0.091 0.000 2.372 114 V HA 0.032 4.153 4.120 0.002 0.000 0.261 114 V C 1.017 177.169 176.094 0.096 0.000 1.055 114 V CA 0.319 62.638 62.300 0.031 0.000 0.930 114 V CB -0.131 31.585 31.823 -0.179 0.000 1.031 114 V HN 1.012 nan 8.190 nan 0.000 0.479 115 N N 3.492 122.323 118.700 0.219 0.000 2.313 115 N HA 0.452 5.194 4.740 0.002 0.000 0.207 115 N C 0.515 176.089 175.510 0.107 0.000 1.141 115 N CA 0.351 53.491 53.050 0.151 0.000 0.830 115 N CB 0.714 39.301 38.487 0.166 0.000 1.008 115 N HN 0.767 nan 8.380 nan 0.000 0.481 116 G N -0.646 108.198 108.800 0.075 0.000 2.356 116 G HA2 0.383 4.344 3.960 0.002 0.000 0.266 116 G HA3 0.383 4.344 3.960 0.002 0.000 0.266 116 G C -1.494 173.399 174.900 -0.012 0.000 1.312 116 G CA -0.596 44.520 45.100 0.027 0.000 0.922 116 G HN 0.410 nan 8.290 nan 0.000 0.480 117 A N -0.545 122.272 122.820 -0.005 0.000 2.567 117 A HA 0.582 4.904 4.320 0.002 0.000 0.240 117 A C 0.782 178.393 177.584 0.047 0.000 1.053 117 A CA 1.461 53.478 52.037 -0.034 0.000 0.755 117 A CB -0.073 18.931 19.000 0.007 0.000 0.978 117 A HN 2.396 nan 8.150 nan 0.000 0.507 118 A N 3.293 126.078 122.820 -0.058 0.000 2.664 118 A HA 0.565 4.886 4.320 0.002 0.000 0.338 118 A C 0.337 177.999 177.584 0.129 0.000 1.280 118 A CA -0.453 51.651 52.037 0.112 0.000 0.809 118 A CB -0.027 18.853 19.000 -0.200 0.000 1.114 118 A HN 0.832 nan 8.150 nan 0.000 0.479 119 L N 1.774 123.078 121.223 0.135 0.000 2.590 119 L HA 0.348 4.690 4.340 0.002 0.000 0.227 119 L C 0.061 176.949 176.870 0.030 0.000 1.099 119 L CA 0.395 55.275 54.840 0.066 0.000 0.872 119 L CB -0.223 41.851 42.059 0.025 0.000 1.088 119 L HN 0.731 nan 8.230 nan 0.000 0.479 120 L N -5.884 115.370 121.223 0.051 0.000 2.465 120 L HA 0.596 4.937 4.340 0.002 0.000 0.257 120 L C -0.162 176.692 176.870 -0.027 0.000 0.988 120 L CA -0.907 53.857 54.840 -0.126 0.000 0.827 120 L CB 1.331 43.199 42.059 -0.318 0.000 1.397 120 L HN -0.020 nan 8.230 nan 0.000 0.410 121 H N -0.046 119.000 119.070 -0.040 0.000 2.861 121 H HA -0.163 4.394 4.556 0.002 0.000 0.289 121 H C 1.474 176.820 175.328 0.031 0.000 1.176 121 H CA 0.888 56.821 56.048 -0.193 0.000 1.146 121 H CB -1.376 27.948 29.762 -0.729 0.000 1.330 121 H HN 0.936 nan 8.280 nan 0.000 0.379 122 S N 0.157 116.018 115.700 0.267 0.000 2.474 122 S HA -0.154 4.317 4.470 0.002 0.000 0.235 122 S C 1.872 176.547 174.600 0.126 0.000 0.997 122 S CA 0.919 59.245 58.200 0.210 0.000 0.949 122 S CB 0.112 63.621 63.200 0.514 0.000 0.766 122 S HN 0.637 nan 8.310 nan 0.000 0.517 123 E N 1.211 121.524 120.200 0.188 0.000 2.219 123 E HA -0.242 4.109 4.350 0.002 0.000 0.198 123 E C 1.310 178.030 176.600 0.200 0.000 0.998 123 E CA 1.201 57.669 56.400 0.115 0.000 0.818 123 E CB -0.822 28.994 29.700 0.193 0.000 0.741 123 E HN 0.614 nan 8.360 nan 0.000 0.477 124 Y N 1.217 121.619 120.300 0.170 0.000 2.181 124 Y HA -0.061 4.491 4.550 0.002 0.000 0.288 124 Y C 2.644 178.544 175.900 0.001 0.000 1.146 124 Y CA 0.350 58.525 58.100 0.124 0.000 1.164 124 Y CB -0.883 37.793 38.460 0.360 0.000 0.982 124 Y HN 0.002 nan 8.280 nan 0.000 0.515 125 I N -0.301 120.337 120.570 0.114 0.000 2.286 125 I HA -0.285 3.887 4.170 0.002 0.000 0.248 125 I C 1.699 177.719 176.117 -0.162 0.000 1.115 125 I CA 1.212 62.457 61.300 -0.093 0.000 1.392 125 I CB -0.472 37.357 38.000 -0.285 0.000 1.065 125 I HN 0.095 nan 8.210 nan 0.000 0.418 126 L N 0.544 121.635 121.223 -0.221 0.000 2.627 126 L HA -0.017 4.325 4.340 0.002 0.000 0.233 126 L C 2.107 178.858 176.870 -0.198 0.000 1.144 126 L CA 0.652 55.307 54.840 -0.309 0.000 0.892 126 L CB -0.816 40.938 42.059 -0.508 0.000 1.039 126 L HN 0.402 nan 8.230 nan 0.000 0.442 127 T N -5.116 109.358 114.554 -0.134 0.000 3.044 127 T HA 0.023 4.375 4.350 0.002 0.000 0.250 127 T C 0.990 175.612 174.700 -0.130 0.000 1.081 127 T CA 0.224 62.244 62.100 -0.132 0.000 1.040 127 T CB -0.238 68.544 68.868 -0.143 0.000 0.962 127 T HN 0.288 nan 8.240 nan 0.000 0.506 128 T N -0.609 113.875 114.554 -0.117 0.000 2.902 128 T HA 0.372 4.724 4.350 0.002 0.000 0.280 128 T C 0.292 174.949 174.700 -0.072 0.000 0.992 128 T CA -0.716 61.326 62.100 -0.096 0.000 1.015 128 T CB 1.487 70.311 68.868 -0.074 0.000 1.044 128 T HN -0.028 nan 8.240 nan 0.000 0.520 129 D N 0.196 120.560 120.400 -0.060 0.000 2.240 129 D HA 0.198 4.839 4.640 0.002 0.000 0.206 129 D C 0.388 176.678 176.300 -0.018 0.000 0.963 129 D CA 0.794 54.762 54.000 -0.054 0.000 0.863 129 D CB 0.493 41.252 40.800 -0.067 0.000 0.973 129 D HN 0.499 nan 8.370 nan 0.000 0.501 130 I N 1.357 121.942 120.570 0.025 0.000 2.512 130 I HA 0.283 4.455 4.170 0.002 0.000 0.287 130 I C -0.865 175.336 176.117 0.140 0.000 1.069 130 I CA -0.487 60.883 61.300 0.116 0.000 1.056 130 I CB 2.716 40.737 38.000 0.036 0.000 1.229 130 I HN -0.317 nan 8.210 nan 0.000 0.429 131 I N 7.274 127.987 120.570 0.239 0.000 2.382 131 I HA 0.423 4.594 4.170 0.002 0.000 0.285 131 I C -0.704 175.395 176.117 -0.029 0.000 1.007 131 I CA -0.422 60.859 61.300 -0.031 0.000 1.142 131 I CB 1.213 39.062 38.000 -0.252 0.000 1.289 131 I HN 0.278 nan 8.210 nan 0.000 0.453 132 L N 6.071 127.308 121.223 0.024 0.000 2.334 132 L HA 0.893 5.234 4.340 0.002 0.000 0.276 132 L C -0.080 176.822 176.870 0.053 0.000 1.014 132 L CA -0.616 54.252 54.840 0.048 0.000 0.815 132 L CB 1.877 43.972 42.059 0.060 0.000 1.268 132 L HN 0.634 nan 8.230 nan 0.000 0.428 133 A N 1.334 124.191 122.820 0.062 0.000 2.449 133 A HA 0.729 5.050 4.320 0.002 0.000 0.302 133 A C -0.280 177.328 177.584 0.041 0.000 1.048 133 A CA -0.553 51.522 52.037 0.063 0.000 0.708 133 A CB 1.782 20.857 19.000 0.125 0.000 1.274 133 A HN 0.707 nan 8.150 nan 0.000 0.410 134 S N 0.881 116.599 115.700 0.030 0.000 2.603 134 S HA 0.237 4.708 4.470 0.002 0.000 0.268 134 S C 0.579 175.187 174.600 0.012 0.000 1.317 134 S CA 0.124 58.338 58.200 0.024 0.000 1.012 134 S CB 0.709 63.928 63.200 0.031 0.000 0.926 134 S HN 0.703 nan 8.310 nan 0.000 0.539 135 E N 1.411 121.616 120.200 0.008 0.000 2.160 135 E HA -0.249 4.103 4.350 0.002 0.000 0.195 135 E C 1.734 178.338 176.600 0.008 0.000 0.991 135 E CA 1.696 58.099 56.400 0.005 0.000 0.810 135 E CB -0.504 29.196 29.700 0.000 0.000 0.742 135 E HN 0.962 nan 8.360 nan 0.000 0.466 136 N N -0.111 118.592 118.700 0.004 0.000 2.515 136 N HA -0.058 4.684 4.740 0.002 0.000 0.185 136 N C 0.178 175.675 175.510 -0.022 0.000 1.109 136 N CA 0.275 53.325 53.050 -0.000 0.000 0.903 136 N CB 0.190 38.680 38.487 0.006 0.000 0.969 136 N HN -0.200 nan 8.380 nan 0.000 0.450 137 T N 1.196 115.722 114.554 -0.046 0.000 2.930 137 T HA 0.272 4.624 4.350 0.002 0.000 0.306 137 T C -0.012 174.594 174.700 -0.157 0.000 1.045 137 T CA -0.336 61.674 62.100 -0.150 0.000 1.134 137 T CB 1.266 70.004 68.868 -0.216 0.000 0.961 137 T HN 0.213 nan 8.240 nan 0.000 0.545 138 V N 1.005 120.775 119.914 -0.241 0.000 2.789 138 V HA 0.814 4.936 4.120 0.002 0.000 0.311 138 V C -1.294 174.640 176.094 -0.267 0.000 1.073 138 V CA -1.257 60.968 62.300 -0.125 0.000 0.921 138 V CB 1.529 33.339 31.823 -0.023 0.000 1.009 138 V HN 0.680 nan 8.190 nan 0.000 0.426 139 F N 2.646 122.652 119.950 0.093 0.000 2.469 139 F HA 0.842 5.371 4.527 0.002 0.000 0.332 139 F C 0.229 176.088 175.800 0.098 0.000 1.103 139 F CA -0.155 57.923 58.000 0.131 0.000 0.979 139 F CB 1.947 41.071 39.000 0.208 0.000 1.137 139 F HN 0.777 nan 8.300 nan 0.000 0.463 140 Q N 1.398 121.330 119.800 0.221 0.000 2.426 140 Q HA 0.180 4.522 4.340 0.002 0.000 0.278 140 Q C -2.103 173.849 176.000 -0.079 0.000 1.007 140 Q CA -0.790 54.979 55.803 -0.056 0.000 0.850 140 Q CB 2.362 31.041 28.738 -0.099 0.000 1.427 140 Q HN 0.610 nan 8.270 nan 0.000 0.391 141 D N 3.489 123.689 120.400 -0.333 0.000 2.494 141 D HA 0.140 4.782 4.640 0.002 0.000 0.217 141 D C 0.504 176.714 176.300 -0.150 0.000 1.153 141 D CA 0.056 53.968 54.000 -0.148 0.000 0.954 141 D CB 0.452 41.176 40.800 -0.127 0.000 1.034 141 D HN 0.659 nan 8.370 nan 0.000 0.518 142 M N 3.950 123.485 119.600 -0.107 0.000 2.123 142 M HA 0.030 4.512 4.480 0.002 0.000 0.263 142 M C -1.021 175.225 176.300 -0.089 0.000 1.069 142 M CA 0.912 56.154 55.300 -0.096 0.000 1.133 142 M CB -0.367 32.199 32.600 -0.057 0.000 1.356 142 M HN 0.187 nan 8.290 nan 0.000 0.415 143 P HA -0.041 nan 4.420 nan 0.000 0.224 143 P C 0.506 177.712 177.300 -0.157 0.000 1.157 143 P CA 1.472 64.501 63.100 -0.120 0.000 0.799 143 P CB -0.282 31.329 31.700 -0.148 0.000 0.809 144 H N -0.265 118.794 119.070 -0.018 0.000 2.299 144 H HA -0.007 4.551 4.556 0.002 0.000 0.302 144 H C 1.792 177.086 175.328 -0.058 0.000 1.078 144 H CA 1.031 57.061 56.048 -0.030 0.000 1.323 144 H CB -0.728 29.009 29.762 -0.043 0.000 1.381 144 H HN -0.032 nan 8.280 nan 0.000 0.498 145 L N 0.741 121.991 121.223 0.046 0.000 2.376 145 L HA -0.078 4.263 4.340 0.002 0.000 0.219 145 L C 1.530 178.380 176.870 -0.034 0.000 1.133 145 L CA 0.906 55.742 54.840 -0.008 0.000 0.816 145 L CB -0.357 41.685 42.059 -0.028 0.000 0.933 145 L HN 0.277 nan 8.230 nan 0.000 0.449 146 N N -0.253 118.419 118.700 -0.047 0.000 2.244 146 N HA -0.072 4.669 4.740 0.002 0.000 0.183 146 N C 1.784 177.236 175.510 -0.096 0.000 1.016 146 N CA 1.313 54.324 53.050 -0.066 0.000 0.866 146 N CB -0.142 38.310 38.487 -0.058 0.000 0.980 146 N HN 0.337 nan 8.380 nan 0.000 0.430 147 A N -0.584 122.176 122.820 -0.100 0.000 2.132 147 A HA 0.430 4.751 4.320 0.002 0.000 0.213 147 A C 1.380 178.912 177.584 -0.086 0.000 1.154 147 A CA 0.791 52.750 52.037 -0.131 0.000 0.753 147 A CB -0.235 18.679 19.000 -0.143 0.000 0.826 147 A HN 0.283 nan 8.150 nan 0.000 0.469 148 G N -0.203 108.565 108.800 -0.054 0.000 2.149 148 G HA2 -0.197 3.765 3.960 0.002 0.000 0.235 148 G HA3 -0.197 3.765 3.960 0.002 0.000 0.235 148 G C 0.110 174.980 174.900 -0.049 0.000 1.018 148 G CA 0.388 45.460 45.100 -0.047 0.000 0.728 148 G HN 1.403 nan 8.290 nan 0.000 0.508 149 I N -3.059 117.495 120.570 -0.027 0.000 3.002 149 I HA 0.837 5.009 4.170 0.002 0.000 0.310 149 I C 0.426 176.527 176.117 -0.027 0.000 1.087 149 I CA -1.713 59.559 61.300 -0.046 0.000 1.017 149 I CB 1.962 39.926 38.000 -0.059 0.000 1.226 149 I HN -0.119 nan 8.210 nan 0.000 0.443 150 V N 3.673 123.527 119.914 -0.101 0.000 2.655 150 V HA 0.158 4.279 4.120 0.002 0.000 0.300 150 V C -1.819 174.105 176.094 -0.283 0.000 1.044 150 V CA -0.903 61.294 62.300 -0.172 0.000 1.095 150 V CB 0.367 32.064 31.823 -0.210 0.000 0.952 150 V HN 0.670 nan 8.190 nan 0.000 0.485 151 P HA 0.144 nan 4.420 nan 0.000 0.241 151 P C 0.588 177.598 177.300 -0.484 0.000 1.760 151 P CA 0.233 62.880 63.100 -0.754 0.000 1.081 151 P CB 0.167 31.634 31.700 -0.389 0.000 1.975 152 G N 1.809 110.347 108.800 -0.438 0.000 3.651 152 G HA2 0.010 3.971 3.960 0.002 0.000 0.279 152 G HA3 0.010 3.971 3.960 0.002 0.000 0.279 152 G C 0.405 175.248 174.900 -0.095 0.000 1.024 152 G CA -0.268 44.550 45.100 -0.470 0.000 0.813 152 G HN 0.321 nan 8.290 nan 0.000 0.518 153 D N -1.011 119.463 120.400 0.125 0.000 2.358 153 D HA 0.308 4.949 4.640 0.002 0.000 0.224 153 D C 1.547 178.050 176.300 0.338 0.000 1.123 153 D CA 0.133 54.313 54.000 0.299 0.000 0.833 153 D CB 0.028 41.066 40.800 0.397 0.000 0.946 153 D HN 0.345 nan 8.370 nan 0.000 0.505 154 G N 0.021 109.083 108.800 0.436 0.000 2.352 154 G HA2 -0.318 3.643 3.960 0.002 0.000 0.204 154 G HA3 -0.318 3.643 3.960 0.002 0.000 0.204 154 G C 1.191 176.182 174.900 0.152 0.000 1.004 154 G CA 0.225 45.455 45.100 0.216 0.000 0.648 154 G HN 0.651 nan 8.290 nan 0.000 0.491 155 V N 0.298 120.385 119.914 0.289 0.000 2.568 155 V HA -0.122 3.999 4.120 0.002 0.000 0.253 155 V C 2.499 178.758 176.094 0.275 0.000 1.072 155 V CA 2.615 65.125 62.300 0.349 0.000 1.084 155 V CB -1.172 30.920 31.823 0.448 0.000 0.676 155 V HN 0.811 nan 8.190 nan 0.000 0.469 156 H N 0.233 119.341 119.070 0.063 0.000 2.491 156 H HA 0.077 4.635 4.556 0.002 0.000 0.290 156 H C 1.924 177.266 175.328 0.024 0.000 1.050 156 H CA 1.798 57.853 56.048 0.011 0.000 1.309 156 H CB -0.378 29.351 29.762 -0.056 0.000 1.392 156 H HN 0.520 nan 8.280 nan 0.000 0.554 157 I N 0.119 120.418 120.570 -0.452 0.000 2.729 157 I HA -0.059 4.112 4.170 0.002 0.000 0.256 157 I C 2.409 178.422 176.117 -0.174 0.000 1.115 157 I CA 0.260 61.355 61.300 -0.341 0.000 1.446 157 I CB 0.099 37.846 38.000 -0.421 0.000 1.176 157 I HN 0.048 nan 8.210 nan 0.000 0.446 158 L N -0.950 120.175 121.223 -0.163 0.000 2.209 158 L HA -0.062 4.280 4.340 0.002 0.000 0.207 158 L C 2.280 178.983 176.870 -0.278 0.000 1.094 158 L CA 1.137 55.843 54.840 -0.225 0.000 0.790 158 L CB -0.426 41.470 42.059 -0.272 0.000 0.932 158 L HN 0.313 nan 8.230 nan 0.000 0.447 159 W N 0.857 122.100 121.300 -0.095 0.000 2.381 159 W HA -0.082 4.579 4.660 0.002 0.000 0.301 159 W C -0.429 176.005 176.519 -0.141 0.000 1.205 159 W CA 0.767 58.026 57.345 -0.143 0.000 1.285 159 W CB -1.405 28.017 29.460 -0.063 0.000 1.133 159 W HN 0.073 nan 8.180 nan 0.000 0.521 160 P HA -0.149 nan 4.420 nan 0.000 0.221 160 P C 1.559 178.836 177.300 -0.038 0.000 1.150 160 P CA 1.420 64.535 63.100 0.025 0.000 0.800 160 P CB -0.150 31.549 31.700 -0.002 0.000 0.787 161 L N -0.884 120.292 121.223 -0.079 0.000 2.017 161 L HA -0.176 4.165 4.340 0.002 0.000 0.208 161 L C 2.437 179.237 176.870 -0.117 0.000 1.073 161 L CA 1.749 56.526 54.840 -0.104 0.000 0.745 161 L CB -1.073 40.904 42.059 -0.136 0.000 0.894 161 L HN -0.029 nan 8.230 nan 0.000 0.432 162 A N -0.343 122.371 122.820 -0.177 0.000 1.898 162 A HA -0.119 4.202 4.320 0.002 0.000 0.216 162 A C 2.006 179.526 177.584 -0.107 0.000 1.181 162 A CA 1.394 53.303 52.037 -0.213 0.000 0.620 162 A CB -0.464 18.270 19.000 -0.445 0.000 0.819 162 A HN 0.425 nan 8.150 nan 0.000 0.442 163 L N -1.315 119.888 121.223 -0.034 0.000 2.640 163 L HA 0.361 4.702 4.340 0.002 0.000 0.230 163 L C 1.066 177.952 176.870 0.027 0.000 1.123 163 L CA 0.175 55.018 54.840 0.006 0.000 0.900 163 L CB -0.473 41.607 42.059 0.036 0.000 1.146 163 L HN 0.615 nan 8.230 nan 0.000 0.484 164 G N 0.288 109.093 108.800 0.008 0.000 2.758 164 G HA2 -0.258 3.704 3.960 0.002 0.000 0.686 164 G HA3 -0.258 3.704 3.960 0.002 0.000 0.686 164 G C -0.077 174.802 174.900 -0.035 0.000 1.389 164 G CA -0.589 44.525 45.100 0.022 0.000 0.845 164 G HN 0.053 nan 8.290 nan 0.000 0.572 165 L N 0.749 121.867 121.223 -0.174 0.000 2.627 165 L HA 0.220 4.561 4.340 0.002 0.000 0.233 165 L C 1.768 178.161 176.870 -0.796 0.000 1.144 165 L CA 0.483 55.064 54.840 -0.432 0.000 0.892 165 L CB -0.268 41.504 42.059 -0.477 0.000 1.039 165 L HN 0.649 nan 8.230 nan 0.000 0.442 166 Y N -2.032 118.318 120.300 0.082 0.000 2.453 166 Y HA 0.050 4.601 4.550 0.002 0.000 0.273 166 Y C 2.510 178.491 175.900 0.135 0.000 1.130 166 Y CA -0.137 58.020 58.100 0.094 0.000 1.271 166 Y CB -0.281 38.209 38.460 0.050 0.000 1.253 166 Y HN -0.132 nan 8.280 nan 0.000 0.512 167 R N 1.188 121.824 120.500 0.227 0.000 2.127 167 R HA -0.078 4.264 4.340 0.002 0.000 0.238 167 R C 2.172 178.622 176.300 0.251 0.000 1.134 167 R CA 1.695 57.919 56.100 0.207 0.000 0.975 167 R CB -1.119 29.257 30.300 0.127 0.000 0.865 167 R HN 0.463 nan 8.270 nan 0.000 0.447 168 G N -0.200 108.699 108.800 0.166 0.000 2.422 168 G HA2 -0.236 3.726 3.960 0.002 0.000 0.218 168 G HA3 -0.236 3.726 3.960 0.002 0.000 0.218 168 G C 1.405 176.444 174.900 0.231 0.000 1.146 168 G CA 0.615 45.825 45.100 0.183 0.000 0.769 168 G HN 0.331 nan 8.290 nan 0.000 0.547 169 R N -1.193 119.419 120.500 0.186 0.000 2.090 169 R HA -0.006 4.335 4.340 0.002 0.000 0.228 169 R C 2.267 178.770 176.300 0.339 0.000 1.110 169 R CA 0.990 57.222 56.100 0.219 0.000 0.973 169 R CB -0.484 29.954 30.300 0.230 0.000 0.869 169 R HN 0.489 nan 8.270 nan 0.000 0.440 170 Y N 0.736 121.170 120.300 0.223 0.000 2.165 170 Y HA -0.295 4.257 4.550 0.002 0.000 0.286 170 Y C 2.010 178.016 175.900 0.176 0.000 1.155 170 Y CA 1.645 59.865 58.100 0.201 0.000 1.164 170 Y CB -0.396 38.160 38.460 0.160 0.000 0.978 170 Y HN 0.021 nan 8.280 nan 0.000 0.513 171 F N 0.037 120.052 119.950 0.109 0.000 2.134 171 F HA -0.223 4.306 4.527 0.002 0.000 0.299 171 F C 1.766 177.453 175.800 -0.189 0.000 1.097 171 F CA 1.834 59.787 58.000 -0.078 0.000 1.264 171 F CB -0.451 38.488 39.000 -0.101 0.000 1.001 171 F HN 0.046 nan 8.300 nan 0.000 0.479 172 L N -1.192 119.999 121.223 -0.054 0.000 2.044 172 L HA -0.148 4.194 4.340 0.002 0.000 0.205 172 L C 2.422 179.137 176.870 -0.257 0.000 1.075 172 L CA 1.236 55.934 54.840 -0.236 0.000 0.747 172 L CB -0.881 41.088 42.059 -0.151 0.000 0.903 172 L HN 0.099 nan 8.230 nan 0.000 0.435 173 F N 0.252 120.114 119.950 -0.146 0.000 2.293 173 F HA -0.177 4.352 4.527 0.002 0.000 0.300 173 F C 2.512 178.175 175.800 -0.229 0.000 1.086 173 F CA 1.478 59.387 58.000 -0.151 0.000 1.375 173 F CB -0.088 38.854 39.000 -0.098 0.000 1.045 173 F HN 0.181 nan 8.300 nan 0.000 0.516 174 T N -3.230 111.216 114.554 -0.180 0.000 3.105 174 T HA 0.103 4.454 4.350 0.002 0.000 0.253 174 T C 0.562 175.078 174.700 -0.306 0.000 1.047 174 T CA -0.176 61.749 62.100 -0.292 0.000 0.944 174 T CB -0.130 68.406 68.868 -0.554 0.000 1.016 174 T HN 0.310 nan 8.240 nan 0.000 0.544 175 Q N 1.042 120.627 119.800 -0.358 0.000 2.434 175 Q HA -0.194 4.147 4.340 0.002 0.000 0.299 175 Q C -0.106 175.626 176.000 -0.446 0.000 1.286 175 Q CA 0.550 56.103 55.803 -0.417 0.000 0.872 175 Q CB -1.607 26.981 28.738 -0.250 0.000 1.193 175 Q HN 0.823 nan 8.270 nan 0.000 0.466 176 E N 1.142 121.013 120.200 -0.549 0.000 2.442 176 E HA 0.064 4.415 4.350 0.002 0.000 0.262 176 E C -0.275 176.141 176.600 -0.308 0.000 1.004 176 E CA 0.258 56.461 56.400 -0.329 0.000 0.928 176 E CB 0.666 30.299 29.700 -0.112 0.000 0.937 176 E HN 0.108 nan 8.360 nan 0.000 0.446 177 K N 4.368 124.725 120.400 -0.072 0.000 2.185 177 K HA 0.346 4.668 4.320 0.002 0.000 0.269 177 K C -0.935 175.754 176.600 0.149 0.000 0.987 177 K CA -0.530 55.776 56.287 0.031 0.000 0.865 177 K CB 0.719 33.227 32.500 0.013 0.000 1.090 177 K HN 0.457 nan 8.250 nan 0.000 0.450 178 L N 3.737 125.109 121.223 0.248 0.000 2.313 178 L HA 0.327 4.669 4.340 0.002 0.000 0.283 178 L C 0.643 177.671 176.870 0.263 0.000 1.013 178 L CA -0.941 54.052 54.840 0.254 0.000 0.816 178 L CB 1.683 43.901 42.059 0.265 0.000 1.236 178 L HN 0.794 nan 8.230 nan 0.000 0.419 179 T N -0.539 114.127 114.554 0.188 0.000 2.748 179 T HA 0.245 4.597 4.350 0.002 0.000 0.304 179 T C 1.361 176.202 174.700 0.235 0.000 1.041 179 T CA 0.036 62.233 62.100 0.162 0.000 1.033 179 T CB 1.331 70.265 68.868 0.109 0.000 0.995 179 T HN 0.645 nan 8.240 nan 0.000 0.536 180 A N 0.501 123.435 122.820 0.189 0.000 1.917 180 A HA -0.159 4.162 4.320 0.002 0.000 0.219 180 A C 2.414 180.118 177.584 0.199 0.000 1.182 180 A CA 2.203 54.376 52.037 0.226 0.000 0.633 180 A CB -1.331 17.739 19.000 0.117 0.000 0.819 180 A HN 0.908 nan 8.150 nan 0.000 0.448 181 Q N -0.291 119.593 119.800 0.141 0.000 2.084 181 Q HA -0.185 4.157 4.340 0.002 0.000 0.202 181 Q C 2.128 178.243 176.000 0.192 0.000 0.978 181 Q CA 2.255 58.146 55.803 0.147 0.000 0.844 181 Q CB -0.435 28.357 28.738 0.089 0.000 0.898 181 Q HN 0.759 nan 8.270 nan 0.000 0.426 182 Q N -0.754 119.139 119.800 0.155 0.000 2.084 182 Q HA -0.119 4.223 4.340 0.002 0.000 0.202 182 Q C 2.034 178.101 176.000 0.111 0.000 0.978 182 Q CA 1.459 57.339 55.803 0.129 0.000 0.844 182 Q CB -0.295 28.518 28.738 0.125 0.000 0.898 182 Q HN 0.526 nan 8.270 nan 0.000 0.426 183 A N 0.082 122.982 122.820 0.133 0.000 1.933 183 A HA -0.221 4.100 4.320 0.002 0.000 0.218 183 A C 1.867 179.464 177.584 0.022 0.000 1.175 183 A CA 1.316 53.370 52.037 0.028 0.000 0.628 183 A CB -0.789 18.196 19.000 -0.026 0.000 0.814 183 A HN 0.543 nan 8.150 nan 0.000 0.444 184 Y N 0.999 121.291 120.300 -0.013 0.000 2.145 184 Y HA -0.194 4.357 4.550 0.002 0.000 0.286 184 Y C 2.177 178.075 175.900 -0.003 0.000 1.145 184 Y CA 2.207 60.297 58.100 -0.017 0.000 1.148 184 Y CB -0.314 38.154 38.460 0.014 0.000 0.981 184 Y HN 0.472 nan 8.280 nan 0.000 0.507 185 E N 0.089 120.283 120.200 -0.010 0.000 2.204 185 E HA -0.182 4.170 4.350 0.002 0.000 0.195 185 E C 1.793 178.325 176.600 -0.113 0.000 0.990 185 E CA 1.317 57.662 56.400 -0.091 0.000 0.821 185 E CB -0.245 29.479 29.700 0.040 0.000 0.750 185 E HN 0.508 nan 8.360 nan 0.000 0.477 186 L N 0.731 121.906 121.223 -0.079 0.000 2.591 186 L HA 0.066 4.408 4.340 0.002 0.000 0.228 186 L C 0.191 176.997 176.870 -0.107 0.000 1.133 186 L CA -0.072 54.723 54.840 -0.075 0.000 0.880 186 L CB -0.109 41.920 42.059 -0.050 0.000 1.033 186 L HN 0.110 nan 8.230 nan 0.000 0.450 187 N N -1.785 116.826 118.700 -0.149 0.000 2.878 187 N HA -0.174 4.568 4.740 0.002 0.000 0.247 187 N C 1.020 176.486 175.510 -0.073 0.000 1.021 187 N CA 1.010 53.996 53.050 -0.107 0.000 0.873 187 N CB -1.372 37.066 38.487 -0.081 0.000 1.128 187 N HN 0.174 nan 8.380 nan 0.000 0.571 188 V N -0.127 119.666 119.914 -0.202 0.000 2.346 188 V HA 0.000 4.122 4.120 0.002 0.000 0.244 188 V C 1.367 177.104 176.094 -0.596 0.000 1.037 188 V CA 1.203 63.291 62.300 -0.354 0.000 1.029 188 V CB 0.149 31.711 31.823 -0.436 0.000 0.663 188 V HN 0.109 nan 8.190 nan 0.000 0.454 189 V N 0.216 119.871 119.914 -0.432 0.000 2.509 189 V HA 0.216 4.338 4.120 0.002 0.000 0.284 189 V C 0.843 176.750 176.094 -0.311 0.000 1.047 189 V CA -0.066 62.011 62.300 -0.371 0.000 0.952 189 V CB 1.040 32.865 31.823 0.003 0.000 0.988 189 V HN 0.544 nan 8.190 nan 0.000 0.469 190 H N 1.744 120.886 119.070 0.120 0.000 2.604 190 H HA 0.347 4.904 4.556 0.002 0.000 0.273 190 H C 0.007 175.497 175.328 0.270 0.000 0.971 190 H CA 0.047 56.182 56.048 0.145 0.000 1.249 190 H CB 0.724 30.511 29.762 0.042 0.000 1.449 190 H HN 0.621 nan 8.280 nan 0.000 0.512 191 E N 0.773 121.118 120.200 0.242 0.000 2.321 191 E HA 0.369 4.720 4.350 0.002 0.000 0.278 191 E C -1.442 175.171 176.600 0.022 0.000 0.902 191 E CA -0.652 55.820 56.400 0.119 0.000 0.758 191 E CB 3.486 33.240 29.700 0.091 0.000 1.213 191 E HN -0.134 nan 8.360 nan 0.000 0.426 192 V N 3.732 123.576 119.914 -0.117 0.000 2.398 192 V HA 0.377 4.498 4.120 0.002 0.000 0.286 192 V C -0.450 175.606 176.094 -0.065 0.000 1.026 192 V CA -0.674 61.572 62.300 -0.090 0.000 0.868 192 V CB 0.973 32.695 31.823 -0.167 0.000 0.982 192 V HN 0.487 nan 8.190 nan 0.000 0.443 193 L N 6.069 127.282 121.223 -0.016 0.000 2.341 193 L HA 0.631 4.973 4.340 0.002 0.000 0.267 193 L C -2.500 174.372 176.870 0.003 0.000 1.009 193 L CA -2.131 52.707 54.840 -0.002 0.000 0.819 193 L CB 2.243 44.316 42.059 0.023 0.000 1.323 193 L HN 0.366 nan 8.230 nan 0.000 0.425 194 P HA 0.047 nan 4.420 nan 0.000 0.267 194 P C 0.518 177.831 177.300 0.021 0.000 1.200 194 P CA 0.060 63.166 63.100 0.010 0.000 0.772 194 P CB 0.717 32.422 31.700 0.009 0.000 0.855 195 Q N 2.461 122.275 119.800 0.022 0.000 2.118 195 Q HA -0.256 4.086 4.340 0.002 0.000 0.211 195 Q C 1.634 177.655 176.000 0.035 0.000 0.998 195 Q CA 2.797 58.618 55.803 0.031 0.000 0.872 195 Q CB -0.431 28.323 28.738 0.026 0.000 0.925 195 Q HN 0.581 nan 8.270 nan 0.000 0.414 196 S N -1.210 114.506 115.700 0.026 0.000 2.603 196 S HA 0.032 4.504 4.470 0.002 0.000 0.229 196 S C 1.140 175.759 174.600 0.031 0.000 0.972 196 S CA 0.352 58.567 58.200 0.025 0.000 0.935 196 S CB 0.259 63.469 63.200 0.016 0.000 0.769 196 S HN 0.190 nan 8.310 nan 0.000 0.536 197 K N 0.185 120.607 120.400 0.037 0.000 2.402 197 K HA 0.368 4.690 4.320 0.002 0.000 0.203 197 K C 1.394 178.031 176.600 0.063 0.000 1.077 197 K CA -0.078 56.235 56.287 0.044 0.000 1.051 197 K CB -0.211 32.309 32.500 0.033 0.000 0.907 197 K HN 0.332 nan 8.250 nan 0.000 0.554 198 L N 1.217 122.480 121.223 0.067 0.000 1.989 198 L HA -0.125 4.216 4.340 0.002 0.000 0.211 198 L C 1.922 178.865 176.870 0.121 0.000 1.071 198 L CA 1.828 56.717 54.840 0.083 0.000 0.749 198 L CB -0.348 41.759 42.059 0.081 0.000 0.890 198 L HN 0.011 nan 8.230 nan 0.000 0.431 199 M N -0.589 119.097 119.600 0.144 0.000 2.175 199 M HA -0.175 4.307 4.480 0.002 0.000 0.264 199 M C 2.224 178.702 176.300 0.295 0.000 1.063 199 M CA 1.675 57.114 55.300 0.232 0.000 1.119 199 M CB -1.448 31.288 32.600 0.226 0.000 1.377 199 M HN 0.515 nan 8.290 nan 0.000 0.415 200 E N 0.360 120.670 120.200 0.182 0.000 2.085 200 E HA -0.273 4.078 4.350 0.002 0.000 0.194 200 E C 2.184 178.897 176.600 0.189 0.000 0.994 200 E CA 1.474 57.975 56.400 0.168 0.000 0.801 200 E CB 0.023 29.776 29.700 0.088 0.000 0.743 200 E HN 0.199 nan 8.360 nan 0.000 0.453 201 R N 0.723 121.307 120.500 0.141 0.000 2.075 201 R HA -0.034 4.308 4.340 0.002 0.000 0.232 201 R C 2.075 178.443 176.300 0.113 0.000 1.126 201 R CA 1.709 57.876 56.100 0.111 0.000 0.963 201 R CB -0.918 29.429 30.300 0.079 0.000 0.858 201 R HN 0.256 nan 8.270 nan 0.000 0.435 202 A N -0.607 122.287 122.820 0.123 0.000 1.883 202 A HA -0.180 4.141 4.320 0.002 0.000 0.217 202 A C 2.099 179.678 177.584 -0.008 0.000 1.186 202 A CA 1.594 53.657 52.037 0.044 0.000 0.624 202 A CB -1.168 17.850 19.000 0.031 0.000 0.822 202 A HN 0.570 nan 8.150 nan 0.000 0.444 203 W N -0.213 121.109 121.300 0.037 0.000 2.388 203 W HA -0.046 4.615 4.660 0.002 0.000 0.294 203 W C 2.326 178.861 176.519 0.028 0.000 1.212 203 W CA 1.328 58.693 57.345 0.033 0.000 1.271 203 W CB -0.121 29.367 29.460 0.046 0.000 1.126 203 W HN 0.554 nan 8.180 nan 0.000 0.535 204 E N 0.566 120.901 120.200 0.225 0.000 2.051 204 E HA -0.234 4.118 4.350 0.002 0.000 0.192 204 E C 1.977 178.623 176.600 0.077 0.000 0.991 204 E CA 1.784 58.266 56.400 0.137 0.000 0.799 204 E CB -0.407 29.358 29.700 0.107 0.000 0.748 204 E HN 0.233 nan 8.360 nan 0.000 0.449 205 I N 0.797 121.396 120.570 0.047 0.000 2.226 205 I HA -0.248 3.923 4.170 0.002 0.000 0.245 205 I C 2.566 178.670 176.117 -0.021 0.000 1.100 205 I CA 0.930 62.237 61.300 0.011 0.000 1.374 205 I CB -0.321 37.680 38.000 0.002 0.000 1.057 205 I HN 0.196 nan 8.210 nan 0.000 0.413 206 A N 0.782 123.564 122.820 -0.063 0.000 1.908 206 A HA -0.214 4.108 4.320 0.002 0.000 0.218 206 A C 2.392 179.948 177.584 -0.047 0.000 1.181 206 A CA 1.510 53.474 52.037 -0.123 0.000 0.627 206 A CB -0.550 18.262 19.000 -0.312 0.000 0.818 206 A HN 0.321 nan 8.150 nan 0.000 0.445 207 R N -1.138 119.380 120.500 0.031 0.000 2.092 207 R HA -0.066 4.275 4.340 0.002 0.000 0.231 207 R C 2.218 178.539 176.300 0.036 0.000 1.119 207 R CA 1.658 57.798 56.100 0.067 0.000 0.970 207 R CB -0.590 29.784 30.300 0.125 0.000 0.864 207 R HN 0.537 nan 8.270 nan 0.000 0.440 208 T N 1.681 116.250 114.554 0.026 0.000 2.746 208 T HA -0.084 4.267 4.350 0.002 0.000 0.267 208 T C 1.893 176.592 174.700 -0.002 0.000 1.039 208 T CA 0.948 63.056 62.100 0.014 0.000 1.142 208 T CB -0.125 68.751 68.868 0.013 0.000 0.866 208 T HN 0.121 nan 8.240 nan 0.000 0.444 209 L N 0.805 122.018 121.223 -0.016 0.000 2.042 209 L HA -0.106 4.236 4.340 0.002 0.000 0.210 209 L C 2.927 179.782 176.870 -0.026 0.000 1.076 209 L CA 1.235 56.058 54.840 -0.028 0.000 0.749 209 L CB -0.582 41.449 42.059 -0.047 0.000 0.893 209 L HN 0.245 nan 8.230 nan 0.000 0.432 210 A N -0.397 122.410 122.820 -0.020 0.000 2.178 210 A HA -0.178 4.143 4.320 0.002 0.000 0.218 210 A C 2.142 179.723 177.584 -0.004 0.000 1.157 210 A CA 1.227 53.256 52.037 -0.013 0.000 0.689 210 A CB -0.345 18.655 19.000 0.002 0.000 0.787 210 A HN 0.358 nan 8.150 nan 0.000 0.465 211 K N -0.132 120.267 120.400 -0.001 0.000 2.439 211 K HA -0.001 4.321 4.320 0.002 0.000 0.197 211 K C 0.328 176.923 176.600 -0.008 0.000 1.041 211 K CA 0.209 56.496 56.287 0.001 0.000 0.970 211 K CB 0.055 32.558 32.500 0.006 0.000 0.773 211 K HN 0.465 nan 8.250 nan 0.000 0.479 212 Q N 1.089 120.880 119.800 -0.016 0.000 2.421 212 Q HA 0.122 4.463 4.340 0.002 0.000 0.255 212 Q C -2.307 173.675 176.000 -0.030 0.000 1.013 212 Q CA -1.782 54.007 55.803 -0.023 0.000 0.895 212 Q CB -0.083 28.637 28.738 -0.030 0.000 1.271 212 Q HN -0.012 nan 8.270 nan 0.000 0.460 213 P HA 0.002 nan 4.420 nan 0.000 0.267 213 P C 0.477 177.735 177.300 -0.069 0.000 1.200 213 P CA 0.262 63.333 63.100 -0.047 0.000 0.772 213 P CB 0.476 32.147 31.700 -0.049 0.000 0.855 214 T N 1.822 116.329 114.554 -0.077 0.000 2.652 214 T HA -0.141 4.210 4.350 0.002 0.000 0.267 214 T C 1.720 176.319 174.700 -0.168 0.000 1.039 214 T CA 1.378 63.419 62.100 -0.099 0.000 1.153 214 T CB -0.666 68.151 68.868 -0.085 0.000 0.863 214 T HN 0.317 nan 8.240 nan 0.000 0.428 215 L N 1.084 122.172 121.223 -0.225 0.000 2.131 215 L HA -0.111 4.231 4.340 0.002 0.000 0.210 215 L C 2.628 179.278 176.870 -0.368 0.000 1.092 215 L CA 0.971 55.548 54.840 -0.439 0.000 0.759 215 L CB -0.598 41.176 42.059 -0.475 0.000 0.903 215 L HN 0.248 nan 8.230 nan 0.000 0.435 216 N N 0.530 119.126 118.700 -0.173 0.000 2.120 216 N HA -0.160 4.581 4.740 0.002 0.000 0.188 216 N C 1.860 177.333 175.510 -0.062 0.000 1.024 216 N CA 1.270 54.272 53.050 -0.080 0.000 0.852 216 N CB -0.140 38.321 38.487 -0.044 0.000 1.003 216 N HN 0.195 nan 8.380 nan 0.000 0.424 217 L N 0.012 121.187 121.223 -0.080 0.000 2.046 217 L HA -0.128 4.214 4.340 0.002 0.000 0.208 217 L C 2.460 179.299 176.870 -0.052 0.000 1.077 217 L CA 1.160 55.964 54.840 -0.060 0.000 0.747 217 L CB -0.265 41.755 42.059 -0.064 0.000 0.896 217 L HN 0.184 nan 8.230 nan 0.000 0.432 218 R N -1.122 119.321 120.500 -0.095 0.000 2.073 218 R HA -0.109 4.232 4.340 0.002 0.000 0.229 218 R C 2.236 178.615 176.300 0.132 0.000 1.120 218 R CA 1.417 57.492 56.100 -0.043 0.000 0.967 218 R CB -0.353 29.863 30.300 -0.141 0.000 0.862 218 R HN 0.395 nan 8.270 nan 0.000 0.436 219 Y N -0.123 120.154 120.300 -0.038 0.000 2.395 219 Y HA -0.062 4.489 4.550 0.002 0.000 0.293 219 Y C 2.361 178.237 175.900 -0.041 0.000 1.123 219 Y CA 0.271 58.349 58.100 -0.038 0.000 1.227 219 Y CB 0.176 38.617 38.460 -0.031 0.000 1.012 219 Y HN 0.083 nan 8.280 nan 0.000 0.552 220 T N 0.041 114.659 114.554 0.107 0.000 2.777 220 T HA -0.191 4.161 4.350 0.002 0.000 0.266 220 T C 1.844 176.550 174.700 0.010 0.000 1.040 220 T CA 1.389 63.510 62.100 0.036 0.000 1.141 220 T CB -0.249 68.623 68.868 0.006 0.000 0.868 220 T HN 0.162 nan 8.240 nan 0.000 0.444 221 R N 1.358 121.862 120.500 0.007 0.000 2.096 221 R HA -0.085 4.256 4.340 0.002 0.000 0.240 221 R C 2.163 178.455 176.300 -0.014 0.000 1.139 221 R CA 1.572 57.662 56.100 -0.016 0.000 0.952 221 R CB -1.214 29.071 30.300 -0.024 0.000 0.854 221 R HN 0.264 nan 8.270 nan 0.000 0.436 222 V N 0.776 120.701 119.914 0.017 0.000 2.295 222 V HA -0.224 3.897 4.120 0.002 0.000 0.246 222 V C 2.397 178.469 176.094 -0.037 0.000 1.049 222 V CA 2.063 64.355 62.300 -0.012 0.000 1.024 222 V CB -1.036 30.780 31.823 -0.012 0.000 0.648 222 V HN 0.591 nan 8.190 nan 0.000 0.447 223 A N -0.554 122.250 122.820 -0.027 0.000 1.933 223 A HA -0.123 4.199 4.320 0.002 0.000 0.218 223 A C 1.938 179.496 177.584 -0.043 0.000 1.175 223 A CA 1.626 53.639 52.037 -0.040 0.000 0.628 223 A CB -0.426 18.557 19.000 -0.027 0.000 0.814 223 A HN 0.450 nan 8.150 nan 0.000 0.444 224 L N -0.026 121.172 121.223 -0.042 0.000 2.591 224 L HA 0.049 4.391 4.340 0.002 0.000 0.228 224 L C 2.031 178.865 176.870 -0.061 0.000 1.133 224 L CA 1.848 56.657 54.840 -0.052 0.000 0.880 224 L CB -0.189 41.837 42.059 -0.055 0.000 1.033 224 L HN 0.595 nan 8.230 nan 0.000 0.450 225 T N -5.843 108.675 114.554 -0.060 0.000 3.040 225 T HA 0.012 4.363 4.350 0.002 0.000 0.266 225 T C 1.486 176.147 174.700 -0.065 0.000 1.005 225 T CA -0.015 62.044 62.100 -0.068 0.000 0.906 225 T CB 0.167 68.991 68.868 -0.073 0.000 1.082 225 T HN 0.239 nan 8.240 nan 0.000 0.531 226 Q N 1.750 121.515 119.800 -0.059 0.000 2.030 226 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 226 Q C 2.514 178.482 176.000 -0.054 0.000 0.986 226 Q CA 1.495 57.264 55.803 -0.056 0.000 0.843 226 Q CB -0.156 28.549 28.738 -0.055 0.000 0.904 226 Q HN 0.581 nan 8.270 nan 0.000 0.420 227 R N -0.102 120.366 120.500 -0.053 0.000 2.081 227 R HA -0.168 4.174 4.340 0.002 0.000 0.235 227 R C 2.424 178.689 176.300 -0.058 0.000 1.131 227 R CA 1.299 57.368 56.100 -0.051 0.000 0.960 227 R CB -0.361 29.909 30.300 -0.049 0.000 0.856 227 R HN 0.377 nan 8.270 nan 0.000 0.436 228 L N 1.506 122.688 121.223 -0.068 0.000 2.042 228 L HA -0.168 4.173 4.340 0.002 0.000 0.210 228 L C 1.853 178.678 176.870 -0.074 0.000 1.076 228 L CA 1.926 56.719 54.840 -0.078 0.000 0.749 228 L CB -0.307 41.698 42.059 -0.088 0.000 0.893 228 L HN 0.097 nan 8.230 nan 0.000 0.432 229 K N -0.878 119.481 120.400 -0.068 0.000 2.057 229 K HA -0.214 4.107 4.320 0.002 0.000 0.207 229 K C 2.291 178.860 176.600 -0.051 0.000 1.049 229 K CA 1.694 57.943 56.287 -0.063 0.000 0.931 229 K CB -0.295 32.168 32.500 -0.061 0.000 0.714 229 K HN 0.312 nan 8.250 nan 0.000 0.440 230 R N 1.310 121.783 120.500 -0.046 0.000 2.073 230 R HA -0.128 4.213 4.340 0.002 0.000 0.234 230 R C 2.143 178.423 176.300 -0.033 0.000 1.134 230 R CA 1.297 57.376 56.100 -0.035 0.000 0.952 230 R CB -0.291 29.989 30.300 -0.032 0.000 0.850 230 R HN 0.125 nan 8.270 nan 0.000 0.433 231 L N 0.313 121.510 121.223 -0.044 0.000 2.083 231 L HA -0.151 4.191 4.340 0.002 0.000 0.209 231 L C 2.489 179.325 176.870 -0.056 0.000 1.083 231 L CA 0.896 55.706 54.840 -0.049 0.000 0.752 231 L CB -0.338 41.682 42.059 -0.065 0.000 0.899 231 L HN 0.088 nan 8.230 nan 0.000 0.433 232 V N -0.026 119.851 119.914 -0.062 0.000 2.307 232 V HA -0.251 3.871 4.120 0.002 0.000 0.245 232 V C 2.240 178.320 176.094 -0.023 0.000 1.045 232 V CA 1.742 64.007 62.300 -0.059 0.000 1.024 232 V CB -0.658 31.129 31.823 -0.061 0.000 0.651 232 V HN 0.471 nan 8.190 nan 0.000 0.449 233 N N 0.148 118.835 118.700 -0.021 0.000 2.094 233 N HA -0.226 4.516 4.740 0.002 0.000 0.191 233 N C 1.893 177.417 175.510 0.024 0.000 1.023 233 N CA 1.781 54.828 53.050 -0.004 0.000 0.857 233 N CB -0.343 38.137 38.487 -0.012 0.000 1.013 233 N HN 0.698 nan 8.380 nan 0.000 0.426 234 E N -0.226 119.986 120.200 0.020 0.000 2.058 234 E HA -0.123 4.229 4.350 0.002 0.000 0.194 234 E C 1.479 178.140 176.600 0.101 0.000 0.997 234 E CA 1.494 57.920 56.400 0.043 0.000 0.801 234 E CB -0.163 29.554 29.700 0.028 0.000 0.746 234 E HN 0.388 nan 8.360 nan 0.000 0.450 235 G N -0.194 108.672 108.800 0.109 0.000 3.062 235 G HA2 0.007 3.969 3.960 0.002 0.000 0.228 235 G HA3 0.007 3.969 3.960 0.002 0.000 0.228 235 G C 1.177 176.285 174.900 0.348 0.000 1.094 235 G CA 0.030 45.272 45.100 0.237 0.000 0.782 235 G HN 0.256 nan 8.290 nan 0.000 0.541 236 I N 1.861 122.558 120.570 0.211 0.000 2.233 236 I HA 0.136 4.307 4.170 0.002 0.000 0.243 236 I C 2.589 178.850 176.117 0.239 0.000 1.093 236 I CA 1.795 63.237 61.300 0.236 0.000 1.380 236 I CB -0.477 37.587 38.000 0.106 0.000 1.067 236 I HN 0.042 nan 8.210 nan 0.000 0.413 237 G N -0.631 108.291 108.800 0.202 0.000 2.421 237 G HA2 -0.338 3.624 3.960 0.002 0.000 0.216 237 G HA3 -0.338 3.624 3.960 0.002 0.000 0.216 237 G C 1.734 176.910 174.900 0.460 0.000 1.171 237 G CA 1.004 46.274 45.100 0.283 0.000 0.775 237 G HN 0.434 nan 8.290 nan 0.000 0.543 238 Y N 2.282 122.714 120.300 0.220 0.000 2.145 238 Y HA -0.054 4.498 4.550 0.002 0.000 0.286 238 Y C 2.778 178.754 175.900 0.128 0.000 1.145 238 Y CA 1.061 59.264 58.100 0.173 0.000 1.148 238 Y CB -0.859 37.681 38.460 0.134 0.000 0.981 238 Y HN 0.127 nan 8.280 nan 0.000 0.507 239 G N 0.173 109.043 108.800 0.118 0.000 2.446 239 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 239 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 239 G C 1.833 176.723 174.900 -0.017 0.000 1.168 239 G CA 1.235 46.178 45.100 -0.261 0.000 0.771 239 G HN 0.453 nan 8.290 nan 0.000 0.551 240 L N 0.513 121.886 121.223 0.249 0.000 2.141 240 L HA 0.039 4.380 4.340 0.002 0.000 0.209 240 L C 3.358 180.596 176.870 0.613 0.000 1.094 240 L CA 0.820 55.964 54.840 0.507 0.000 0.763 240 L CB -0.271 42.120 42.059 0.554 0.000 0.908 240 L HN 0.311 nan 8.230 nan 0.000 0.437 241 A N 0.119 123.221 122.820 0.470 0.000 1.898 241 A HA -0.126 4.196 4.320 0.002 0.000 0.216 241 A C 2.224 179.865 177.584 0.094 0.000 1.181 241 A CA 1.210 53.407 52.037 0.266 0.000 0.620 241 A CB -0.605 18.531 19.000 0.226 0.000 0.819 241 A HN 0.329 nan 8.150 nan 0.000 0.442 242 L N -0.770 120.471 121.223 0.029 0.000 2.046 242 L HA -0.205 4.136 4.340 0.002 0.000 0.208 242 L C 2.642 179.420 176.870 -0.153 0.000 1.077 242 L CA 1.831 56.610 54.840 -0.101 0.000 0.747 242 L CB -0.496 41.425 42.059 -0.230 0.000 0.896 242 L HN 0.588 nan 8.230 nan 0.000 0.432 243 E N 0.312 120.436 120.200 -0.127 0.000 2.077 243 E HA -0.201 4.151 4.350 0.002 0.000 0.193 243 E C 2.198 178.443 176.600 -0.592 0.000 0.989 243 E CA 1.220 57.487 56.400 -0.222 0.000 0.800 243 E CB -0.189 29.515 29.700 0.007 0.000 0.746 243 E HN 0.456 nan 8.360 nan 0.000 0.452 244 G N 1.197 109.533 108.800 -0.773 0.000 2.440 244 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 244 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 244 G C 1.577 176.098 174.900 -0.632 0.000 1.154 244 G CA 0.991 45.245 45.100 -1.410 0.000 0.767 244 G HN 0.270 nan 8.290 nan 0.000 0.552 245 I N 1.562 121.931 120.570 -0.334 0.000 2.286 245 I HA -0.166 4.005 4.170 0.002 0.000 0.248 245 I C 3.173 179.165 176.117 -0.208 0.000 1.115 245 I CA 1.689 62.868 61.300 -0.203 0.000 1.392 245 I CB -0.501 37.429 38.000 -0.116 0.000 1.065 245 I HN 0.320 nan 8.210 nan 0.000 0.418 246 T N -0.942 113.471 114.554 -0.235 0.000 2.915 246 T HA -0.022 4.330 4.350 0.002 0.000 0.269 246 T C 1.961 176.532 174.700 -0.214 0.000 1.071 246 T CA 0.871 62.857 62.100 -0.190 0.000 1.132 246 T CB -0.331 68.441 68.868 -0.161 0.000 0.878 246 T HN 0.328 nan 8.240 nan 0.000 0.479 247 A N 1.741 124.360 122.820 -0.335 0.000 1.898 247 A HA 0.001 4.322 4.320 0.002 0.000 0.216 247 A C 2.632 180.104 177.584 -0.186 0.000 1.181 247 A CA 1.955 53.815 52.037 -0.294 0.000 0.620 247 A CB -1.490 17.221 19.000 -0.482 0.000 0.819 247 A HN 0.510 nan 8.150 nan 0.000 0.442 248 T N -0.144 114.295 114.554 -0.192 0.000 2.720 248 T HA -0.179 4.172 4.350 0.002 0.000 0.268 248 T C 1.584 176.234 174.700 -0.083 0.000 1.037 248 T CA 1.889 63.925 62.100 -0.107 0.000 1.144 248 T CB -0.440 68.371 68.868 -0.096 0.000 0.864 248 T HN 0.632 nan 8.240 nan 0.000 0.444 249 D N 0.477 120.819 120.400 -0.096 0.000 2.350 249 D HA 0.007 4.649 4.640 0.002 0.000 0.216 249 D C 1.718 177.980 176.300 -0.063 0.000 0.968 249 D CA 0.371 54.328 54.000 -0.072 0.000 0.894 249 D CB -0.309 40.447 40.800 -0.074 0.000 0.909 249 D HN 0.342 nan 8.370 nan 0.000 0.520 250 L N -0.306 120.874 121.223 -0.071 0.000 2.456 250 L HA 0.016 4.358 4.340 0.002 0.000 0.224 250 L C 2.071 178.914 176.870 -0.045 0.000 1.148 250 L CA 0.559 55.363 54.840 -0.061 0.000 0.825 250 L CB -0.157 41.861 42.059 -0.068 0.000 0.937 250 L HN -0.002 nan 8.230 nan 0.000 0.450 251 R N -0.507 119.969 120.500 -0.040 0.000 2.313 251 R HA 0.056 4.398 4.340 0.002 0.000 0.199 251 R C 0.044 176.329 176.300 -0.026 0.000 0.958 251 R CA -0.042 56.042 56.100 -0.028 0.000 1.047 251 R CB -0.081 30.206 30.300 -0.022 0.000 0.955 251 R HN 0.333 nan 8.270 nan 0.000 0.481 252 N N 0.931 119.613 118.700 -0.030 0.000 2.482 252 N HA 0.239 4.980 4.740 0.002 0.000 0.279 252 N C -0.020 175.475 175.510 -0.026 0.000 1.182 252 N CA 0.392 53.426 53.050 -0.026 0.000 0.969 252 N CB 1.543 40.013 38.487 -0.028 0.000 1.201 252 N HN 0.146 nan 8.380 nan 0.000 0.523 253 T N 0.000 114.541 114.554 -0.021 0.000 3.816 253 T HA 0.000 4.351 4.350 0.002 0.000 0.228 253 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 253 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658