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 1pma_1_I DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.579 174.700 -0.201 0.000 1.109 13 T CA 0.000 62.022 62.100 -0.130 0.000 1.349 13 T CB 0.000 68.787 68.868 -0.134 0.000 0.612 14 V N -0.525 119.262 119.914 -0.212 0.000 3.181 14 V HA 0.539 nan 4.120 nan 0.000 0.307 14 V C -1.479 174.448 176.094 -0.279 0.000 1.310 14 V CA -2.268 59.863 62.300 -0.281 0.000 1.067 14 V CB 2.598 34.356 31.823 -0.108 0.000 1.081 14 V HN -0.067 8.030 8.190 -0.156 0.000 0.453 15 F N -0.286 119.641 119.950 -0.037 0.000 2.412 15 F HA 0.412 nan 4.527 nan 0.000 0.348 15 F C 0.192 175.982 175.800 -0.016 0.000 1.102 15 F CA -0.564 57.404 58.000 -0.053 0.000 1.196 15 F CB 0.966 39.934 39.000 -0.053 0.000 1.144 15 F HN -0.025 8.232 8.300 -0.071 0.000 0.541 16 S N 3.163 118.966 115.700 0.172 0.000 2.645 16 S HA 0.376 nan 4.470 nan 0.000 0.266 16 S C -0.624 174.051 174.600 0.125 0.000 1.258 16 S CA -1.613 56.693 58.200 0.177 0.000 0.990 16 S CB -0.247 63.045 63.200 0.154 0.000 0.967 16 S HN 0.511 8.849 8.310 0.114 0.040 0.556 17 P HA -0.082 nan 4.420 nan 0.000 0.226 17 P C -1.332 175.988 177.300 0.032 0.000 1.146 17 P CA 1.807 64.947 63.100 0.068 0.000 0.773 17 P CB -0.310 31.433 31.700 0.071 0.000 0.772 18 D N -5.411 115.007 120.400 0.030 0.000 2.402 18 D HA -0.058 nan 4.640 nan 0.000 0.216 18 D C 0.642 176.909 176.300 -0.056 0.000 1.128 18 D CA -0.645 53.349 54.000 -0.009 0.000 0.833 18 D CB -0.725 40.081 40.800 0.011 0.000 0.971 18 D HN -0.640 7.688 8.370 0.054 0.074 0.503 19 G N 1.502 110.266 108.800 -0.060 0.000 2.289 19 G HA2 -0.524 nan 3.960 nan 0.000 0.280 19 G HA3 -0.524 nan 3.960 nan 0.000 0.280 19 G C -1.430 173.459 174.900 -0.019 0.000 1.089 19 G CA 0.516 45.550 45.100 -0.109 0.000 0.939 19 G HN 0.285 8.386 8.290 -0.020 0.178 0.499 20 R N -2.214 118.268 120.500 -0.030 0.000 2.795 20 R HA 0.393 nan 4.340 nan 0.000 0.275 20 R C -1.654 174.524 176.300 -0.203 0.000 0.981 20 R CA -1.935 54.066 56.100 -0.165 0.000 0.917 20 R CB 3.588 33.615 30.300 -0.456 0.000 1.202 20 R HN -0.076 8.229 8.270 -0.048 -0.063 0.469 21 L N 2.797 123.898 121.223 -0.203 0.000 2.315 21 L HA 0.298 nan 4.340 nan 0.000 0.278 21 L C 0.422 177.129 176.870 -0.272 0.000 1.088 21 L CA -2.626 52.078 54.840 -0.227 0.000 0.899 21 L CB -2.070 39.876 42.059 -0.189 0.000 1.277 21 L HN 0.783 8.922 8.230 -0.152 0.000 0.431 22 F N 4.752 124.567 119.950 -0.226 0.000 2.154 22 F HA -0.525 nan 4.527 nan 0.000 0.301 22 F C 1.671 177.025 175.800 -0.745 0.000 1.087 22 F CA 4.593 62.308 58.000 -0.475 0.000 1.274 22 F CB -0.295 38.405 39.000 -0.500 0.000 1.009 22 F HN -0.163 8.005 8.300 -0.219 0.000 0.485 23 Q N -2.130 117.495 119.800 -0.292 0.000 2.084 23 Q HA -0.313 nan 4.340 nan 0.000 0.202 23 Q C 2.548 178.501 176.000 -0.079 0.000 0.978 23 Q CA 3.315 58.996 55.803 -0.204 0.000 0.844 23 Q CB -0.655 28.028 28.738 -0.091 0.000 0.898 23 Q HN 0.031 8.175 8.270 -0.183 0.016 0.426 24 V N 1.080 120.950 119.914 -0.073 0.000 2.515 24 V HA -0.357 nan 4.120 nan 0.000 0.250 24 V C 1.839 177.954 176.094 0.034 0.000 1.058 24 V CA 3.377 65.672 62.300 -0.008 0.000 1.064 24 V CB -0.475 31.335 31.823 -0.021 0.000 0.675 24 V HN -0.348 7.774 8.190 -0.114 0.000 0.461 25 E N 0.577 120.785 120.200 0.013 0.000 2.031 25 E HA -0.357 nan 4.350 nan 0.000 0.193 25 E C 2.529 179.300 176.600 0.285 0.000 0.994 25 E CA 3.219 59.692 56.400 0.122 0.000 0.800 25 E CB -0.626 29.159 29.700 0.142 0.000 0.752 25 E HN -0.347 7.875 8.360 -0.076 0.092 0.447 26 Y N -1.258 119.104 120.300 0.104 0.000 2.193 26 Y HA -0.359 nan 4.550 nan 0.000 0.285 26 Y C 2.260 178.191 175.900 0.051 0.000 1.166 26 Y CA 0.507 58.653 58.100 0.077 0.000 1.181 26 Y CB -1.495 37.010 38.460 0.074 0.000 0.976 26 Y HN 0.125 8.515 8.280 0.183 0.000 0.520 27 A N -1.487 121.464 122.820 0.218 0.000 1.865 27 A HA -0.420 nan 4.320 nan 0.000 0.217 27 A C 2.188 179.835 177.584 0.104 0.000 1.191 27 A CA 2.906 55.019 52.037 0.128 0.000 0.623 27 A CB -0.838 18.218 19.000 0.094 0.000 0.826 27 A HN 0.061 8.253 8.150 0.205 0.080 0.444 28 R N -2.330 118.233 120.500 0.105 0.000 2.119 28 R HA -0.456 nan 4.340 nan 0.000 0.246 28 R C 2.622 178.966 176.300 0.073 0.000 1.146 28 R CA 3.463 59.612 56.100 0.081 0.000 0.962 28 R CB -0.422 29.927 30.300 0.082 0.000 0.863 28 R HN -0.270 8.001 8.270 0.116 0.069 0.442 29 E N -1.595 118.660 120.200 0.091 0.000 2.070 29 E HA -0.323 nan 4.350 nan 0.000 0.197 29 E C 2.107 178.729 176.600 0.036 0.000 1.004 29 E CA 2.763 59.198 56.400 0.058 0.000 0.805 29 E CB -0.699 29.028 29.700 0.045 0.000 0.744 29 E HN -0.453 7.891 8.360 0.132 0.095 0.451 30 A N -1.872 120.974 122.820 0.043 0.000 2.019 30 A HA -0.163 nan 4.320 nan 0.000 0.219 30 A C 1.805 179.402 177.584 0.022 0.000 1.164 30 A CA 2.508 54.562 52.037 0.029 0.000 0.644 30 A CB -0.398 18.624 19.000 0.036 0.000 0.805 30 A HN -0.257 7.847 8.150 0.064 0.084 0.449 31 V N -4.547 115.383 119.914 0.027 0.000 2.591 31 V HA -0.138 nan 4.120 nan 0.000 0.249 31 V C 1.987 178.084 176.094 0.006 0.000 1.053 31 V CA 2.381 64.689 62.300 0.014 0.000 1.068 31 V CB -0.228 31.605 31.823 0.016 0.000 0.689 31 V HN -0.528 7.557 8.190 0.038 0.128 0.462 32 K N 0.520 120.927 120.400 0.012 0.000 2.209 32 K HA -0.322 nan 4.320 nan 0.000 0.204 32 K C 1.732 178.332 176.600 0.001 0.000 1.048 32 K CA 3.365 59.657 56.287 0.007 0.000 0.940 32 K CB -0.252 32.257 32.500 0.014 0.000 0.729 32 K HN -0.363 7.812 8.250 0.022 0.088 0.451 33 K N -3.138 117.263 120.400 0.002 0.000 2.522 33 K HA -0.098 nan 4.320 nan 0.000 0.194 33 K C 0.179 176.776 176.600 -0.006 0.000 1.026 33 K CA -0.336 55.950 56.287 -0.002 0.000 1.119 33 K CB -0.541 31.959 32.500 -0.002 0.000 0.856 33 K HN -0.787 7.349 8.250 0.006 0.117 0.513 34 G N -0.354 108.441 108.800 -0.008 0.000 2.552 34 G HA2 0.184 nan 3.960 nan 0.000 0.318 34 G HA3 0.184 nan 3.960 nan 0.000 0.318 34 G C -1.843 173.045 174.900 -0.020 0.000 1.240 34 G CA -2.331 42.761 45.100 -0.014 0.000 1.002 34 G HN -0.550 7.540 8.290 -0.008 0.195 0.493 35 S N -1.981 113.704 115.700 -0.025 0.000 2.584 35 S HA -0.079 nan 4.470 nan 0.000 0.270 35 S C -0.020 174.556 174.600 -0.039 0.000 1.346 35 S CA 0.408 58.590 58.200 -0.030 0.000 1.018 35 S CB 0.816 63.997 63.200 -0.032 0.000 0.899 35 S HN 0.162 8.457 8.310 -0.025 0.000 0.542 36 T N 3.304 117.833 114.554 -0.042 0.000 2.875 36 T HA 0.550 nan 4.350 nan 0.000 0.284 36 T C -2.052 172.608 174.700 -0.067 0.000 0.995 36 T CA -0.620 61.448 62.100 -0.053 0.000 1.060 36 T CB 1.182 70.022 68.868 -0.048 0.000 0.967 36 T HN 0.220 8.436 8.240 -0.038 0.000 0.476 37 A N 5.604 128.375 122.820 -0.081 0.000 2.610 37 A HA 1.182 nan 4.320 nan 0.000 0.291 37 A C -3.138 174.379 177.584 -0.112 0.000 1.086 37 A CA -0.713 51.267 52.037 -0.094 0.000 0.677 37 A CB 3.326 22.270 19.000 -0.092 0.000 1.278 37 A HN 0.935 9.035 8.150 -0.082 0.000 0.414 38 L N -6.307 114.845 121.223 -0.118 0.000 2.801 38 L HA 0.975 nan 4.340 nan 0.000 0.264 38 L C -1.949 174.851 176.870 -0.117 0.000 1.086 38 L CA -1.295 53.465 54.840 -0.134 0.000 0.920 38 L CB 3.124 45.098 42.059 -0.142 0.000 1.529 38 L HN 1.131 9.183 8.230 -0.111 0.111 0.399 39 G N -4.853 103.873 108.800 -0.123 0.000 2.632 39 G HA2 0.802 nan 3.960 nan 0.000 0.292 39 G HA3 0.802 nan 3.960 nan 0.000 0.292 39 G C -3.329 171.516 174.900 -0.091 0.000 1.465 39 G CA 0.523 45.574 45.100 -0.082 0.000 0.824 39 G HN 0.362 8.558 8.290 -0.156 0.000 0.509 40 M N -4.438 115.144 119.600 -0.030 0.000 2.534 40 M HA 0.716 nan 4.480 nan 0.000 0.280 40 M C -2.294 174.034 176.300 0.047 0.000 1.217 40 M CA -0.243 55.041 55.300 -0.026 0.000 0.893 40 M CB 4.273 36.877 32.600 0.007 0.000 1.730 40 M HN 0.115 8.410 8.290 0.008 0.000 0.483 41 K N -0.110 120.306 120.400 0.027 0.000 2.185 41 K HA 0.602 nan 4.320 nan 0.000 0.271 41 K C -0.450 176.250 176.600 0.167 0.000 1.013 41 K CA 0.810 57.084 56.287 -0.023 0.000 0.943 41 K CB 0.963 33.454 32.500 -0.015 0.000 0.998 41 K HN 0.547 8.792 8.250 -0.009 0.000 0.468 42 F N -1.215 118.785 119.950 0.084 0.000 3.231 42 F HA 0.714 nan 4.527 nan 0.000 0.338 42 F C 0.136 175.962 175.800 0.042 0.000 1.331 42 F CA -2.503 55.541 58.000 0.075 0.000 1.035 42 F CB 0.473 39.505 39.000 0.054 0.000 1.578 42 F HN 0.291 8.287 8.300 -0.506 0.000 0.500 43 A N 1.491 124.703 122.820 0.652 0.000 1.901 43 A HA -0.444 nan 4.320 nan 0.000 0.227 43 A C 0.481 178.186 177.584 0.202 0.000 1.551 43 A CA 2.897 55.155 52.037 0.369 0.000 0.769 43 A CB -0.650 18.562 19.000 0.353 0.000 0.845 43 A HN 0.499 8.961 8.150 0.674 0.092 0.481 44 N N -1.877 116.937 118.700 0.191 0.000 2.547 44 N HA 0.164 nan 4.740 nan 0.000 0.285 44 N C -1.713 173.715 175.510 -0.136 0.000 1.600 44 N CA -1.111 51.950 53.050 0.019 0.000 0.872 44 N CB 0.914 39.440 38.487 0.065 0.000 1.412 44 N HN 0.093 8.728 8.380 0.426 0.000 0.489 45 G N -1.661 106.820 108.800 -0.531 0.000 2.578 45 G HA2 0.644 nan 3.960 nan 0.000 0.302 45 G HA3 0.644 nan 3.960 nan 0.000 0.302 45 G C -3.657 170.559 174.900 -1.139 0.000 1.243 45 G CA 0.277 44.940 45.100 -0.728 0.000 0.843 45 G HN -0.949 6.928 8.290 -0.689 0.000 0.486 46 V N -1.149 118.217 119.914 -0.913 0.000 3.077 46 V HA 0.947 nan 4.120 nan 0.000 0.299 46 V C -2.490 173.495 176.094 -0.181 0.000 1.276 46 V CA -1.374 60.598 62.300 -0.547 0.000 0.993 46 V CB 3.816 35.491 31.823 -0.247 0.000 1.076 46 V HN 0.318 8.110 8.190 -0.662 0.000 0.434 47 L N 2.360 123.618 121.223 0.058 0.000 2.333 47 L HA 1.208 nan 4.340 nan 0.000 0.263 47 L C -2.605 174.298 176.870 0.054 0.000 1.014 47 L CA -1.960 52.954 54.840 0.124 0.000 0.820 47 L CB 3.672 45.840 42.059 0.182 0.000 1.352 47 L HN 0.240 8.506 8.230 0.060 0.000 0.421 48 L N -0.076 121.169 121.223 0.036 0.000 2.386 48 L HA 0.977 nan 4.340 nan 0.000 0.271 48 L C -2.372 174.450 176.870 -0.081 0.000 0.993 48 L CA -0.884 53.952 54.840 -0.008 0.000 0.819 48 L CB 4.504 46.586 42.059 0.037 0.000 1.294 48 L HN 0.907 9.056 8.230 0.046 0.109 0.414 49 I N 4.675 125.184 120.570 -0.102 0.000 2.610 49 I HA 0.735 nan 4.170 nan 0.000 0.289 49 I C -3.224 172.828 176.117 -0.108 0.000 1.163 49 I CA -1.622 59.601 61.300 -0.129 0.000 1.044 49 I CB 4.168 42.069 38.000 -0.164 0.000 1.251 49 I HN 1.073 9.228 8.210 -0.091 0.000 0.424 50 S N 7.596 123.238 115.700 -0.096 0.000 2.548 50 S HA 0.581 nan 4.470 nan 0.000 0.286 50 S C -2.258 172.301 174.600 -0.069 0.000 1.098 50 S CA -1.861 56.291 58.200 -0.081 0.000 0.930 50 S CB 2.512 65.668 63.200 -0.073 0.000 1.070 50 S HN 0.921 9.172 8.310 -0.098 0.000 0.480 51 D N 5.077 125.441 120.400 -0.060 0.000 2.336 51 D HA 0.088 nan 4.640 nan 0.000 0.249 51 D C -1.358 174.920 176.300 -0.037 0.000 1.213 51 D CA -0.856 53.116 54.000 -0.047 0.000 0.870 51 D CB 0.823 41.598 40.800 -0.042 0.000 1.076 51 D HN 0.134 8.467 8.370 -0.062 0.000 0.483 52 K N 7.018 127.400 120.400 -0.031 0.000 2.184 52 K HA 0.039 nan 4.320 nan 0.000 0.259 52 K C -1.259 175.332 176.600 -0.016 0.000 1.119 52 K CA -0.812 55.461 56.287 -0.023 0.000 0.991 52 K CB -0.096 32.392 32.500 -0.019 0.000 1.522 52 K HN -0.308 7.923 8.250 -0.031 0.000 0.405 53 K N 4.574 124.965 120.400 -0.016 0.000 2.285 53 K HA 0.106 nan 4.320 nan 0.000 0.286 53 K C -1.121 175.473 176.600 -0.009 0.000 1.072 53 K CA -0.383 55.897 56.287 -0.011 0.000 0.913 53 K CB 0.935 33.428 32.500 -0.012 0.000 1.067 53 K HN -0.380 7.858 8.250 -0.019 0.000 0.479 54 V N 3.726 123.637 119.914 -0.005 0.000 2.850 54 V HA 0.248 nan 4.120 nan 0.000 0.315 54 V C -1.052 175.041 176.094 -0.002 0.000 1.064 54 V CA -1.134 61.164 62.300 -0.004 0.000 0.979 54 V CB 1.415 33.236 31.823 -0.002 0.000 1.039 54 V HN 0.269 8.456 8.190 -0.004 0.000 0.452 55 R N 3.393 123.891 120.500 -0.002 0.000 1.792 55 R HA 0.205 nan 4.340 nan 0.000 0.139 55 R C -0.189 176.111 176.300 -0.000 0.000 2.091 55 R CA 0.312 56.411 56.100 -0.001 0.000 1.697 55 R CB 0.610 30.909 30.300 -0.002 0.000 1.340 55 R HN 0.168 8.436 8.270 -0.002 0.000 0.481 56 S N -0.712 114.988 115.700 -0.000 0.000 2.584 56 S HA 0.171 nan 4.470 nan 0.000 0.270 56 S C 1.663 176.263 174.600 0.001 0.000 1.346 56 S CA -0.514 57.686 58.200 0.000 0.000 1.018 56 S CB 0.690 63.891 63.200 0.000 0.000 0.899 56 S HN -0.056 8.254 8.310 -0.001 0.000 0.542 57 R N 2.769 123.270 120.500 0.002 0.000 2.189 57 R HA -0.122 nan 4.340 nan 0.000 0.218 57 R C 0.740 177.041 176.300 0.002 0.000 1.074 57 R CA 1.815 57.916 56.100 0.002 0.000 0.991 57 R CB -0.215 30.087 30.300 0.002 0.000 0.883 57 R HN 0.571 8.842 8.270 0.001 0.000 0.457 58 L N -2.400 118.824 121.223 0.002 0.000 2.551 58 L HA -0.132 nan 4.340 nan 0.000 0.228 58 L C 0.227 177.098 176.870 0.002 0.000 1.153 58 L CA 0.446 55.287 54.840 0.002 0.000 0.851 58 L CB -0.410 41.650 42.059 0.001 0.000 0.959 58 L HN -0.479 7.709 8.230 0.001 0.043 0.451 59 I N -1.349 119.222 120.570 0.001 0.000 2.720 59 I HA -0.060 nan 4.170 nan 0.000 0.287 59 I C 1.259 177.377 176.117 0.002 0.000 1.090 59 I CA -1.162 60.138 61.300 0.001 0.000 1.384 59 I CB 0.084 38.084 38.000 0.000 0.000 1.420 59 I HN -0.933 7.207 8.210 0.001 0.071 0.575 60 E N 7.039 127.240 120.200 0.002 0.000 2.594 60 E HA 0.018 nan 4.350 nan 0.000 0.300 60 E C -0.287 176.314 176.600 0.002 0.000 1.568 60 E CA -0.996 55.405 56.400 0.002 0.000 1.811 60 E CB -1.911 27.790 29.700 0.002 0.000 1.458 60 E HN 0.432 8.793 8.360 0.001 0.000 0.470 61 Q N 0.913 120.715 119.800 0.003 0.000 2.547 61 Q HA -0.653 nan 4.340 nan 0.000 0.463 61 Q C 0.749 176.751 176.000 0.002 0.000 0.559 61 Q CA 2.284 58.089 55.803 0.003 0.000 0.977 61 Q CB -2.258 26.483 28.738 0.006 0.000 2.344 61 Q HN -0.099 8.081 8.270 0.003 0.092 1.049 62 N N 0.649 119.352 118.700 0.005 0.000 2.165 62 N HA -0.423 nan 4.740 nan 0.000 0.198 62 N C 2.085 177.595 175.510 0.000 0.000 0.999 62 N CA 2.691 55.743 53.050 0.004 0.000 0.893 62 N CB -0.398 38.094 38.487 0.008 0.000 1.025 62 N HN 0.260 8.644 8.380 0.007 0.000 0.456 63 S N 0.424 116.124 115.700 0.001 0.000 2.423 63 S HA -0.308 nan 4.470 nan 0.000 0.238 63 S C 1.315 175.912 174.600 -0.004 0.000 1.028 63 S CA 2.931 61.131 58.200 -0.001 0.000 1.000 63 S CB 0.028 63.228 63.200 0.000 0.000 0.797 63 S HN -0.322 7.954 8.310 0.002 0.036 0.487 64 I N 1.280 121.846 120.570 -0.005 0.000 2.664 64 I HA -0.048 nan 4.170 nan 0.000 0.291 64 I C -2.095 174.014 176.117 -0.014 0.000 1.120 64 I CA -1.440 59.855 61.300 -0.009 0.000 1.503 64 I CB -0.544 37.451 38.000 -0.008 0.000 1.506 64 I HN -0.479 7.685 8.210 -0.004 0.044 0.621 65 E N 2.963 123.154 120.200 -0.015 0.000 2.366 65 E HA -0.124 nan 4.350 nan 0.000 0.266 65 E C -0.884 175.697 176.600 -0.031 0.000 1.015 65 E CA 0.466 56.853 56.400 -0.022 0.000 0.906 65 E CB 0.116 29.804 29.700 -0.021 0.000 0.979 65 E HN -0.569 7.701 8.360 -0.012 0.083 0.443 66 K N 3.565 123.942 120.400 -0.038 0.000 2.276 66 K HA 0.070 nan 4.320 nan 0.000 0.198 66 K C 0.226 176.787 176.600 -0.065 0.000 1.052 66 K CA 0.797 57.055 56.287 -0.049 0.000 0.984 66 K CB 1.366 33.837 32.500 -0.049 0.000 0.836 66 K HN 0.038 8.728 8.250 -0.036 -0.461 0.490 67 I N 0.068 120.599 120.570 -0.066 0.000 2.352 67 I HA -0.078 nan 4.170 nan 0.000 0.290 67 I C -0.655 175.408 176.117 -0.090 0.000 1.036 67 I CA 0.132 61.381 61.300 -0.085 0.000 1.336 67 I CB -0.120 37.834 38.000 -0.077 0.000 1.407 67 I HN -0.434 8.085 8.210 -0.055 -0.342 0.497 68 Q N 7.277 127.013 119.800 -0.107 0.000 2.365 68 Q HA 0.379 nan 4.340 nan 0.000 0.269 68 Q C -1.629 174.294 176.000 -0.129 0.000 1.061 68 Q CA -2.061 53.684 55.803 -0.096 0.000 0.816 68 Q CB 4.125 32.826 28.738 -0.061 0.000 1.325 68 Q HN 0.627 8.827 8.270 -0.118 0.000 0.446 69 L N 2.314 123.465 121.223 -0.120 0.000 2.326 69 L HA 0.390 nan 4.340 nan 0.000 0.278 69 L C 0.010 176.850 176.870 -0.051 0.000 1.092 69 L CA 0.032 54.790 54.840 -0.137 0.000 0.810 69 L CB 0.902 42.886 42.059 -0.125 0.000 1.153 69 L HN 0.618 8.794 8.230 -0.091 0.000 0.439 70 I N 1.853 122.410 120.570 -0.022 0.000 3.526 70 I HA 0.007 nan 4.170 nan 0.000 0.294 70 I C -0.246 175.889 176.117 0.030 0.000 1.229 70 I CA 0.921 62.237 61.300 0.026 0.000 1.408 70 I CB 1.150 39.195 38.000 0.075 0.000 1.127 70 I HN 0.828 9.009 8.210 -0.048 0.000 0.439 71 D N -2.037 118.389 120.400 0.043 0.000 2.783 71 D HA 0.028 nan 4.640 nan 0.000 0.253 71 D C -1.490 174.892 176.300 0.138 0.000 1.206 71 D CA -0.197 53.859 54.000 0.094 0.000 0.740 71 D CB 2.023 42.890 40.800 0.113 0.000 1.313 71 D HN -0.685 7.696 8.370 0.019 0.000 0.427 72 D N 1.225 121.739 120.400 0.190 0.000 2.322 72 D HA -0.303 nan 4.640 nan 0.000 0.210 72 D C 0.818 177.154 176.300 0.060 0.000 0.983 72 D CA 2.916 56.989 54.000 0.121 0.000 0.902 72 D CB -0.044 40.828 40.800 0.120 0.000 0.905 72 D HN 0.442 8.924 8.370 0.188 0.000 0.483 73 Y N -5.735 114.678 120.300 0.188 0.000 2.527 73 Y HA 0.162 nan 4.550 nan 0.000 0.247 73 Y C -1.662 174.446 175.900 0.347 0.000 1.138 73 Y CA -1.401 56.853 58.100 0.255 0.000 1.228 73 Y CB 0.132 38.667 38.460 0.125 0.000 1.252 73 Y HN -0.592 8.085 8.280 0.510 -0.092 0.531 74 V N -1.093 119.047 119.914 0.376 0.000 2.711 74 V HA 0.643 nan 4.120 nan 0.000 0.304 74 V C -2.803 173.300 176.094 0.014 0.000 1.097 74 V CA -1.545 60.923 62.300 0.282 0.000 0.906 74 V CB 3.398 35.351 31.823 0.217 0.000 1.015 74 V HN -0.065 8.171 8.190 0.264 0.113 0.427 75 A N 7.344 130.092 122.820 -0.121 0.000 2.430 75 A HA 1.168 nan 4.320 nan 0.000 0.300 75 A C -2.939 174.618 177.584 -0.045 0.000 1.124 75 A CA -2.450 49.435 52.037 -0.253 0.000 0.766 75 A CB 4.202 22.789 19.000 -0.689 0.000 1.328 75 A HN 0.887 9.089 8.150 0.087 0.000 0.424 76 A N -1.872 120.887 122.820 -0.102 0.000 2.556 76 A HA 0.984 nan 4.320 nan 0.000 0.294 76 A C -2.894 174.567 177.584 -0.205 0.000 1.091 76 A CA -1.350 50.562 52.037 -0.209 0.000 0.704 76 A CB 3.775 22.536 19.000 -0.399 0.000 1.300 76 A HN 0.742 8.816 8.150 -0.128 0.000 0.406 77 V N -0.078 119.693 119.914 -0.238 0.000 2.876 77 V HA 0.778 nan 4.120 nan 0.000 0.312 77 V C -2.436 173.541 176.094 -0.195 0.000 1.085 77 V CA -1.763 60.433 62.300 -0.172 0.000 0.945 77 V CB 4.026 35.771 31.823 -0.130 0.000 1.017 77 V HN 0.181 8.189 8.190 -0.304 0.000 0.428 78 T N 7.738 122.207 114.554 -0.142 0.000 2.907 78 T HA 0.748 nan 4.350 nan 0.000 0.290 78 T C -2.020 172.630 174.700 -0.084 0.000 1.066 78 T CA -1.756 60.269 62.100 -0.126 0.000 1.012 78 T CB 1.762 70.565 68.868 -0.108 0.000 1.184 78 T HN 0.152 8.323 8.240 -0.115 0.000 0.522 79 S N 1.878 117.538 115.700 -0.067 0.000 2.543 79 S HA 0.398 nan 4.470 nan 0.000 0.271 79 S C -1.366 173.219 174.600 -0.024 0.000 1.148 79 S CA 0.123 58.296 58.200 -0.045 0.000 0.914 79 S CB 1.919 65.090 63.200 -0.049 0.000 1.096 79 S HN 0.848 9.116 8.310 -0.071 0.000 0.471 80 G N 4.311 113.103 108.800 -0.013 0.000 2.217 80 G HA2 -0.098 nan 3.960 nan 0.000 0.173 80 G HA3 -0.098 nan 3.960 nan 0.000 0.173 80 G C -2.196 172.708 174.900 0.006 0.000 1.324 80 G CA -0.246 44.856 45.100 0.002 0.000 1.225 80 G HN 0.037 8.317 8.290 -0.016 0.000 0.494 81 L N 3.393 124.626 121.223 0.018 0.000 2.500 81 L HA 0.126 nan 4.340 nan 0.000 0.272 81 L C 1.297 178.178 176.870 0.018 0.000 1.149 81 L CA 0.018 54.870 54.840 0.019 0.000 0.897 81 L CB -1.491 40.584 42.059 0.028 0.000 1.178 81 L HN 0.349 8.594 8.230 0.026 0.000 0.473 82 V N 9.147 129.068 119.914 0.010 0.000 2.252 82 V HA -0.443 nan 4.120 nan 0.000 0.249 82 V C 1.230 177.334 176.094 0.018 0.000 1.056 82 V CA 4.084 66.389 62.300 0.008 0.000 1.022 82 V CB -0.126 31.699 31.823 0.003 0.000 0.641 82 V HN 0.613 8.807 8.190 0.007 0.000 0.445 83 A N -2.113 120.720 122.820 0.022 0.000 1.873 83 A HA -0.337 nan 4.320 nan 0.000 0.218 83 A C 1.792 179.408 177.584 0.053 0.000 1.193 83 A CA 3.474 55.530 52.037 0.031 0.000 0.629 83 A CB -0.946 18.069 19.000 0.026 0.000 0.826 83 A HN 0.356 8.516 8.150 0.018 0.000 0.447 84 D N -0.453 119.987 120.400 0.067 0.000 2.104 84 D HA -0.379 nan 4.640 nan 0.000 0.194 84 D C 1.999 178.359 176.300 0.099 0.000 0.994 84 D CA 3.145 57.225 54.000 0.134 0.000 0.830 84 D CB -0.634 40.257 40.800 0.153 0.000 0.959 84 D HN -0.312 8.087 8.370 0.049 0.000 0.452 85 A N -0.213 122.635 122.820 0.048 0.000 1.859 85 A HA -0.380 nan 4.320 nan 0.000 0.217 85 A C 1.881 179.472 177.584 0.011 0.000 1.198 85 A CA 3.200 55.243 52.037 0.010 0.000 0.629 85 A CB -0.687 18.308 19.000 -0.008 0.000 0.830 85 A HN 0.118 8.234 8.150 0.043 0.060 0.446 86 R N -1.737 118.776 120.500 0.020 0.000 2.097 86 R HA -0.372 nan 4.340 nan 0.000 0.236 86 R C 1.940 178.266 176.300 0.042 0.000 1.135 86 R CA 3.403 59.518 56.100 0.025 0.000 0.934 86 R CB 0.038 30.353 30.300 0.025 0.000 0.846 86 R HN -0.172 8.111 8.270 0.021 0.000 0.431 87 V N 0.221 120.171 119.914 0.060 0.000 2.324 87 V HA -0.350 nan 4.120 nan 0.000 0.250 87 V C 1.920 178.056 176.094 0.071 0.000 1.060 87 V CA 3.535 65.884 62.300 0.082 0.000 1.042 87 V CB -0.684 31.209 31.823 0.117 0.000 0.650 87 V HN -0.511 7.716 8.190 0.063 0.000 0.450 88 L N -1.436 119.790 121.223 0.006 0.000 2.083 88 L HA -0.331 nan 4.340 nan 0.000 0.209 88 L C 1.928 178.846 176.870 0.080 0.000 1.083 88 L CA 3.273 58.069 54.840 -0.074 0.000 0.752 88 L CB -0.344 41.593 42.059 -0.203 0.000 0.899 88 L HN -0.237 7.998 8.230 0.015 0.003 0.433 89 V N 0.636 120.593 119.914 0.071 0.000 2.270 89 V HA -0.556 nan 4.120 nan 0.000 0.245 89 V C 1.930 178.085 176.094 0.102 0.000 1.043 89 V CA 4.957 67.315 62.300 0.096 0.000 1.014 89 V CB -1.012 30.837 31.823 0.044 0.000 0.645 89 V HN 0.109 8.226 8.190 0.037 0.095 0.447 90 D N 0.063 120.511 120.400 0.081 0.000 2.158 90 D HA -0.354 nan 4.640 nan 0.000 0.197 90 D C 2.001 178.336 176.300 0.058 0.000 0.995 90 D CA 3.233 57.269 54.000 0.059 0.000 0.846 90 D CB -0.555 40.279 40.800 0.056 0.000 0.941 90 D HN -0.308 8.105 8.370 0.072 0.000 0.456 91 F N 0.602 120.545 119.950 -0.012 0.000 2.069 91 F HA -0.486 nan 4.527 nan 0.000 0.298 91 F C 0.681 176.466 175.800 -0.024 0.000 1.113 91 F CA 3.735 61.720 58.000 -0.024 0.000 1.214 91 F CB -0.074 38.892 39.000 -0.057 0.000 0.978 91 F HN -0.341 8.099 8.300 0.232 -0.001 0.474 92 A N -1.133 121.756 122.820 0.115 0.000 1.917 92 A HA -0.463 nan 4.320 nan 0.000 0.219 92 A C 2.134 179.663 177.584 -0.092 0.000 1.182 92 A CA 3.323 55.368 52.037 0.015 0.000 0.633 92 A CB -0.975 18.127 19.000 0.169 0.000 0.819 92 A HN -0.227 8.029 8.150 0.280 0.062 0.448 93 R N -1.377 119.098 120.500 -0.042 0.000 2.082 93 R HA -0.362 nan 4.340 nan 0.000 0.234 93 R C 2.410 178.649 176.300 -0.103 0.000 1.136 93 R CA 3.557 59.628 56.100 -0.050 0.000 0.935 93 R CB 0.028 30.317 30.300 -0.018 0.000 0.842 93 R HN 0.034 8.230 8.270 0.009 0.080 0.430 94 I N -3.274 117.206 120.570 -0.150 0.000 2.315 94 I HA -0.382 nan 4.170 nan 0.000 0.248 94 I C 1.389 177.369 176.117 -0.229 0.000 1.117 94 I CA 3.744 64.945 61.300 -0.166 0.000 1.404 94 I CB -0.397 37.504 38.000 -0.166 0.000 1.071 94 I HN 0.060 8.183 8.210 -0.145 0.000 0.419 95 S N 0.949 116.423 115.700 -0.377 0.000 2.383 95 S HA -0.465 nan 4.470 nan 0.000 0.229 95 S C 2.096 176.575 174.600 -0.201 0.000 1.030 95 S CA 3.584 61.556 58.200 -0.381 0.000 1.002 95 S CB -0.222 62.642 63.200 -0.559 0.000 0.829 95 S HN 0.349 8.370 8.310 -0.474 0.004 0.467 96 A N 1.182 123.907 122.820 -0.159 0.000 1.858 96 A HA -0.296 nan 4.320 nan 0.000 0.216 96 A C 2.215 179.759 177.584 -0.066 0.000 1.190 96 A CA 3.176 55.157 52.037 -0.094 0.000 0.617 96 A CB -0.980 17.983 19.000 -0.062 0.000 0.827 96 A HN 0.298 8.149 8.150 -0.174 0.194 0.443 97 Q N -1.851 117.909 119.800 -0.067 0.000 2.077 97 Q HA -0.437 nan 4.340 nan 0.000 0.206 97 Q C 2.780 178.751 176.000 -0.048 0.000 0.989 97 Q CA 2.645 58.419 55.803 -0.048 0.000 0.853 97 Q CB -0.877 27.831 28.738 -0.050 0.000 0.907 97 Q HN -0.330 7.891 8.270 -0.081 0.000 0.418 98 Q N -0.879 118.879 119.800 -0.071 0.000 2.062 98 Q HA -0.451 nan 4.340 nan 0.000 0.209 98 Q C 2.178 178.162 176.000 -0.026 0.000 0.996 98 Q CA 3.405 59.170 55.803 -0.063 0.000 0.859 98 Q CB -0.391 28.294 28.738 -0.088 0.000 0.920 98 Q HN 0.286 8.496 8.270 -0.099 0.001 0.415 99 E N -0.658 119.544 120.200 0.003 0.000 2.077 99 E HA -0.365 nan 4.350 nan 0.000 0.193 99 E C 2.238 178.899 176.600 0.102 0.000 0.989 99 E CA 2.950 59.411 56.400 0.101 0.000 0.800 99 E CB -0.269 29.479 29.700 0.079 0.000 0.746 99 E HN -0.623 7.719 8.360 -0.029 0.000 0.452 100 K N -0.647 119.772 120.400 0.032 0.000 2.026 100 K HA -0.340 nan 4.320 nan 0.000 0.208 100 K C 2.641 179.249 176.600 0.014 0.000 1.048 100 K CA 3.299 59.600 56.287 0.023 0.000 0.929 100 K CB -0.089 32.410 32.500 -0.002 0.000 0.713 100 K HN -0.560 7.620 8.250 0.006 0.074 0.439 101 V N -1.450 118.457 119.914 -0.011 0.000 2.594 101 V HA -0.295 nan 4.120 nan 0.000 0.253 101 V C 1.628 177.688 176.094 -0.057 0.000 1.069 101 V CA 3.010 65.292 62.300 -0.030 0.000 1.082 101 V CB -0.450 31.351 31.823 -0.038 0.000 0.680 101 V HN 0.309 8.489 8.190 -0.016 0.000 0.469 102 T N -1.009 113.492 114.554 -0.089 0.000 2.983 102 T HA -0.060 nan 4.350 nan 0.000 0.250 102 T C 1.101 175.658 174.700 -0.238 0.000 1.037 102 T CA 1.779 63.751 62.100 -0.213 0.000 1.142 102 T CB 0.512 69.160 68.868 -0.366 0.000 0.876 102 T HN -0.326 7.858 8.240 -0.056 0.022 0.455 103 Y N -0.245 120.035 120.300 -0.034 0.000 2.500 103 Y HA 0.167 nan 4.550 nan 0.000 0.270 103 Y C 1.283 177.163 175.900 -0.033 0.000 1.134 103 Y CA 0.663 58.743 58.100 -0.033 0.000 1.293 103 Y CB 0.787 39.225 38.460 -0.036 0.000 1.063 103 Y HN 0.045 8.375 8.280 0.084 0.000 0.534 104 G N -2.035 106.825 108.800 0.100 0.000 2.176 104 G HA2 -0.415 nan 3.960 nan 0.000 0.253 104 G HA3 -0.415 nan 3.960 nan 0.000 0.253 104 G C -0.706 174.210 174.900 0.026 0.000 0.979 104 G CA 0.010 45.137 45.100 0.045 0.000 0.641 104 G HN 0.125 8.334 8.290 0.079 0.128 0.530 105 S N -1.725 113.998 115.700 0.038 0.000 2.606 105 S HA 0.020 nan 4.470 nan 0.000 0.290 105 S C -1.861 172.723 174.600 -0.027 0.000 1.103 105 S CA -0.256 57.935 58.200 -0.015 0.000 0.870 105 S CB 1.354 64.530 63.200 -0.040 0.000 1.077 105 S HN -0.436 7.863 8.310 0.094 0.068 0.448 106 L N 7.544 128.735 121.223 -0.053 0.000 2.401 106 L HA 0.216 nan 4.340 nan 0.000 0.283 106 L C -1.313 175.508 176.870 -0.082 0.000 1.151 106 L CA -0.502 54.301 54.840 -0.062 0.000 0.942 106 L CB -1.166 40.863 42.059 -0.051 0.000 1.283 106 L HN 0.224 8.414 8.230 -0.067 0.000 0.442 107 V N 6.813 126.667 119.914 -0.100 0.000 2.270 107 V HA -0.067 nan 4.120 nan 0.000 0.245 107 V C -1.074 174.973 176.094 -0.079 0.000 1.043 107 V CA 2.064 64.306 62.300 -0.098 0.000 1.014 107 V CB 0.609 32.356 31.823 -0.127 0.000 0.645 107 V HN -0.213 7.887 8.190 -0.118 0.019 0.447 108 N N -3.016 115.627 118.700 -0.095 0.000 2.479 108 N HA 0.232 nan 4.740 nan 0.000 0.261 108 N C 0.644 176.101 175.510 -0.088 0.000 0.979 108 N CA -1.393 51.614 53.050 -0.072 0.000 0.930 108 N CB 0.936 39.376 38.487 -0.078 0.000 1.172 108 N HN -0.619 7.686 8.380 -0.125 0.000 0.499 109 I N 6.783 127.323 120.570 -0.050 0.000 2.567 109 I HA -0.415 nan 4.170 nan 0.000 0.257 109 I C 0.182 176.155 176.117 -0.239 0.000 1.184 109 I CA 2.321 63.573 61.300 -0.080 0.000 1.451 109 I CB 0.319 38.343 38.000 0.042 0.000 1.089 109 I HN 0.440 8.975 8.210 -0.003 -0.326 0.441 110 E N 0.576 120.619 120.200 -0.262 0.000 2.085 110 E HA -0.492 nan 4.350 nan 0.000 0.194 110 E C 1.708 178.050 176.600 -0.430 0.000 0.994 110 E CA 3.728 59.786 56.400 -0.571 0.000 0.801 110 E CB -0.479 29.062 29.700 -0.266 0.000 0.743 110 E HN 0.596 9.224 8.360 -0.104 -0.330 0.453 111 N N -0.517 118.029 118.700 -0.256 0.000 2.120 111 N HA -0.276 nan 4.740 nan 0.000 0.188 111 N C 2.181 177.560 175.510 -0.218 0.000 1.024 111 N CA 3.084 56.015 53.050 -0.199 0.000 0.852 111 N CB 0.104 38.504 38.487 -0.144 0.000 1.003 111 N HN -0.603 7.540 8.380 -0.205 0.114 0.424 112 L N -0.392 120.681 121.223 -0.251 0.000 1.989 112 L HA -0.279 nan 4.340 nan 0.000 0.211 112 L C 1.412 178.045 176.870 -0.396 0.000 1.071 112 L CA 3.223 57.896 54.840 -0.279 0.000 0.749 112 L CB -0.367 41.519 42.059 -0.289 0.000 0.890 112 L HN -0.650 7.350 8.230 -0.241 0.086 0.431 113 V N -1.035 118.536 119.914 -0.571 0.000 2.343 113 V HA -0.554 nan 4.120 nan 0.000 0.247 113 V C 1.572 177.473 176.094 -0.321 0.000 1.051 113 V CA 4.073 65.981 62.300 -0.653 0.000 1.036 113 V CB -0.764 30.660 31.823 -0.665 0.000 0.654 113 V HN -0.502 7.348 8.190 -0.565 0.000 0.451 114 K N -0.640 119.597 120.400 -0.271 0.000 2.074 114 K HA -0.468 nan 4.320 nan 0.000 0.209 114 K C 1.841 178.396 176.600 -0.076 0.000 1.048 114 K CA 4.116 60.318 56.287 -0.142 0.000 0.926 114 K CB -0.447 31.980 32.500 -0.122 0.000 0.713 114 K HN -0.084 7.959 8.250 -0.345 0.000 0.444 115 R N -0.918 119.542 120.500 -0.066 0.000 2.080 115 R HA -0.300 nan 4.340 nan 0.000 0.236 115 R C 2.079 178.442 176.300 0.105 0.000 1.137 115 R CA 3.436 59.560 56.100 0.042 0.000 0.943 115 R CB -0.040 30.300 30.300 0.066 0.000 0.846 115 R HN -0.371 7.829 8.270 -0.118 -0.001 0.431 116 V N -1.105 118.861 119.914 0.087 0.000 2.490 116 V HA -0.317 nan 4.120 nan 0.000 0.250 116 V C 1.318 177.361 176.094 -0.084 0.000 1.061 116 V CA 2.962 65.297 62.300 0.059 0.000 1.064 116 V CB -0.643 31.250 31.823 0.117 0.000 0.670 116 V HN -0.539 7.640 8.190 -0.019 0.000 0.461 117 A N -0.565 122.232 122.820 -0.038 0.000 1.898 117 A HA -0.331 nan 4.320 nan 0.000 0.216 117 A C 1.661 179.230 177.584 -0.024 0.000 1.181 117 A CA 3.530 55.554 52.037 -0.020 0.000 0.620 117 A CB -0.755 18.250 19.000 0.008 0.000 0.819 117 A HN 0.393 8.430 8.150 -0.045 0.086 0.442 118 D N -1.125 119.268 120.400 -0.012 0.000 2.149 118 D HA -0.315 nan 4.640 nan 0.000 0.198 118 D C 2.687 178.994 176.300 0.011 0.000 0.990 118 D CA 3.386 57.397 54.000 0.019 0.000 0.839 118 D CB -0.659 40.163 40.800 0.035 0.000 0.948 118 D HN 0.085 8.448 8.370 -0.011 0.000 0.460 119 Q N -0.639 119.103 119.800 -0.098 0.000 2.096 119 Q HA -0.282 nan 4.340 nan 0.000 0.204 119 Q C 2.491 178.450 176.000 -0.068 0.000 0.982 119 Q CA 2.820 58.507 55.803 -0.193 0.000 0.850 119 Q CB -0.079 28.233 28.738 -0.709 0.000 0.901 119 Q HN -0.352 7.763 8.270 -0.117 0.085 0.422 120 M N -1.081 118.438 119.600 -0.135 0.000 2.099 120 M HA -0.314 nan 4.480 nan 0.000 0.262 120 M C 2.532 178.925 176.300 0.154 0.000 1.067 120 M CA 3.671 58.961 55.300 -0.017 0.000 1.124 120 M CB -0.084 32.472 32.600 -0.074 0.000 1.353 120 M HN -0.600 7.493 8.290 -0.196 0.080 0.410 121 Q N -0.822 119.043 119.800 0.109 0.000 2.181 121 Q HA -0.313 nan 4.340 nan 0.000 0.205 121 Q C 2.927 179.029 176.000 0.170 0.000 0.980 121 Q CA 3.155 59.027 55.803 0.115 0.000 0.862 121 Q CB -0.492 28.292 28.738 0.077 0.000 0.905 121 Q HN 0.156 8.459 8.270 0.056 0.000 0.429 122 Q N -0.419 119.539 119.800 0.262 0.000 2.084 122 Q HA -0.294 nan 4.340 nan 0.000 0.202 122 Q C 2.035 178.239 176.000 0.341 0.000 0.978 122 Q CA 3.165 59.179 55.803 0.353 0.000 0.844 122 Q CB -0.004 28.951 28.738 0.362 0.000 0.898 122 Q HN -0.375 8.025 8.270 0.242 0.016 0.426 123 Y N -3.746 116.640 120.300 0.143 0.000 2.632 123 Y HA -0.088 nan 4.550 nan 0.000 0.301 123 Y C 0.948 176.864 175.900 0.026 0.000 1.172 123 Y CA 1.022 59.173 58.100 0.086 0.000 1.328 123 Y CB -1.121 37.368 38.460 0.050 0.000 1.016 123 Y HN -0.521 8.258 8.280 0.832 0.000 0.529 124 T N -1.224 113.420 114.554 0.150 0.000 3.014 124 T HA -0.054 nan 4.350 nan 0.000 0.263 124 T C 0.312 174.963 174.700 -0.081 0.000 1.078 124 T CA 2.456 64.572 62.100 0.027 0.000 1.135 124 T CB 0.038 68.918 68.868 0.020 0.000 0.895 124 T HN -0.436 7.705 8.240 0.190 0.213 0.480 125 Q N -3.291 116.441 119.800 -0.115 0.000 2.254 125 Q HA 0.059 nan 4.340 nan 0.000 0.259 125 Q C 1.675 177.483 176.000 -0.320 0.000 0.815 125 Q CA 0.312 55.958 55.803 -0.262 0.000 0.961 125 Q CB 1.877 30.408 28.738 -0.345 0.000 1.140 125 Q HN -0.443 7.664 8.270 -0.044 0.137 0.502 126 Y N 3.514 123.751 120.300 -0.104 0.000 3.180 126 Y HA -0.305 nan 4.550 nan 0.000 0.386 126 Y C 0.590 176.408 175.900 -0.137 0.000 1.054 126 Y CA 0.264 58.284 58.100 -0.132 0.000 2.020 126 Y CB -2.475 35.879 38.460 -0.177 0.000 2.171 126 Y HN -0.025 8.237 8.280 -0.029 0.000 0.415 127 G N 1.883 110.666 108.800 -0.029 0.000 2.652 127 G HA2 -0.445 nan 3.960 nan 0.000 0.318 127 G HA3 -0.445 nan 3.960 nan 0.000 0.318 127 G C 0.457 175.336 174.900 -0.036 0.000 1.295 127 G CA -0.445 44.636 45.100 -0.032 0.000 0.999 127 G HN 0.017 8.160 8.290 -0.096 0.089 0.548 128 G N 0.274 109.056 108.800 -0.031 0.000 2.634 128 G HA2 -0.177 nan 3.960 nan 0.000 0.263 128 G HA3 -0.177 nan 3.960 nan 0.000 0.263 128 G C -1.185 173.686 174.900 -0.048 0.000 0.678 128 G CA 0.779 45.858 45.100 -0.035 0.000 2.013 128 G HN -0.011 8.266 8.290 -0.022 0.000 0.565 129 V N 0.473 120.359 119.914 -0.046 0.000 3.023 129 V HA 0.117 nan 4.120 nan 0.000 0.294 129 V C -2.371 173.734 176.094 0.017 0.000 1.324 129 V CA -0.655 61.625 62.300 -0.033 0.000 0.979 129 V CB 3.634 35.374 31.823 -0.139 0.000 1.093 129 V HN -0.262 7.861 8.190 -0.037 0.044 0.434 130 R N 6.931 127.446 120.500 0.024 0.000 2.298 130 R HA 0.411 nan 4.340 nan 0.000 0.310 130 R C -1.620 174.676 176.300 -0.007 0.000 1.068 130 R CA -1.543 54.561 56.100 0.007 0.000 0.957 130 R CB 0.536 30.824 30.300 -0.020 0.000 1.003 130 R HN 0.254 8.532 8.270 0.013 0.000 0.454 131 P HA -0.050 nan 4.420 nan 0.000 0.269 131 P C -1.291 175.962 177.300 -0.078 0.000 1.217 131 P CA -0.133 62.982 63.100 0.024 0.000 0.783 131 P CB 0.532 32.270 31.700 0.064 0.000 0.898 132 Y N -0.433 119.824 120.300 -0.071 0.000 2.587 132 Y HA -0.161 nan 4.550 nan 0.000 0.344 132 Y C 1.084 176.961 175.900 -0.038 0.000 1.061 132 Y CA 1.072 59.114 58.100 -0.096 0.000 1.370 132 Y CB -0.269 38.090 38.460 -0.170 0.000 1.163 132 Y HN 0.220 8.595 8.280 0.159 0.000 0.527 133 G N 5.105 113.961 108.800 0.094 0.000 3.213 133 G HA2 -0.010 nan 3.960 nan 0.000 0.263 133 G HA3 -0.010 nan 3.960 nan 0.000 0.263 133 G C -2.727 172.213 174.900 0.066 0.000 0.829 133 G CA -0.110 45.033 45.100 0.072 0.000 1.983 133 G HN 0.549 9.156 8.290 0.057 -0.283 0.616 134 V N 0.671 120.627 119.914 0.069 0.000 3.098 134 V HA 0.686 nan 4.120 nan 0.000 0.294 134 V C -2.810 173.292 176.094 0.014 0.000 1.351 134 V CA -1.264 61.056 62.300 0.033 0.000 0.999 134 V CB 3.336 35.175 31.823 0.027 0.000 1.104 134 V HN -0.517 7.673 8.190 0.085 0.051 0.438 135 S N 3.220 118.913 115.700 -0.011 0.000 2.568 135 S HA 1.048 nan 4.470 nan 0.000 0.293 135 S C -2.170 172.386 174.600 -0.074 0.000 1.089 135 S CA -1.589 56.597 58.200 -0.023 0.000 0.945 135 S CB 3.609 66.802 63.200 -0.012 0.000 1.077 135 S HN 0.432 8.732 8.310 -0.018 0.000 0.485 136 L N -3.333 117.823 121.223 -0.111 0.000 2.671 136 L HA 1.006 nan 4.340 nan 0.000 0.259 136 L C -2.271 174.421 176.870 -0.296 0.000 1.021 136 L CA -0.610 54.088 54.840 -0.237 0.000 0.871 136 L CB 3.231 45.086 42.059 -0.340 0.000 1.472 136 L HN 0.777 8.969 8.230 -0.065 0.000 0.410 137 I N -6.599 113.741 120.570 -0.384 0.000 2.545 137 I HA 0.808 nan 4.170 nan 0.000 0.292 137 I C -1.791 174.069 176.117 -0.429 0.000 1.040 137 I CA -1.998 59.134 61.300 -0.279 0.000 1.068 137 I CB 3.150 41.066 38.000 -0.140 0.000 1.251 137 I HN 0.570 8.553 8.210 -0.378 0.000 0.424 138 F N 5.443 125.462 119.950 0.115 0.000 2.443 138 F HA 0.823 nan 4.527 nan 0.000 0.335 138 F C -1.583 174.324 175.800 0.178 0.000 1.104 138 F CA -1.920 56.155 58.000 0.126 0.000 1.013 138 F CB 2.670 41.748 39.000 0.130 0.000 1.136 138 F HN 0.736 9.069 8.300 0.233 0.107 0.470 139 A N 1.864 124.873 122.820 0.316 0.000 2.520 139 A HA 0.916 nan 4.320 nan 0.000 0.298 139 A C -1.624 176.171 177.584 0.352 0.000 1.051 139 A CA -0.932 51.270 52.037 0.275 0.000 0.690 139 A CB 3.336 22.444 19.000 0.181 0.000 1.281 139 A HN 0.873 9.193 8.150 0.283 0.000 0.402 140 G N 0.249 109.210 108.800 0.267 0.000 2.317 140 G HA2 0.266 nan 3.960 nan 0.000 0.293 140 G HA3 0.266 nan 3.960 nan 0.000 0.293 140 G C -3.327 171.652 174.900 0.132 0.000 1.287 140 G CA 0.883 46.146 45.100 0.271 0.000 0.850 140 G HN 0.147 8.551 8.290 0.191 0.000 0.515 141 I N 0.281 120.925 120.570 0.124 0.000 2.436 141 I HA 0.818 nan 4.170 nan 0.000 0.289 141 I C -2.447 173.738 176.117 0.113 0.000 1.010 141 I CA -3.222 58.129 61.300 0.085 0.000 1.098 141 I CB 2.110 40.124 38.000 0.024 0.000 1.266 141 I HN -0.397 7.923 8.210 0.184 0.000 0.434 142 D N 7.777 128.221 120.400 0.074 0.000 2.666 142 D HA 0.373 nan 4.640 nan 0.000 0.252 142 D C -0.129 176.178 176.300 0.011 0.000 1.143 142 D CA -1.102 52.921 54.000 0.038 0.000 1.096 142 D CB 1.123 41.946 40.800 0.038 0.000 1.260 142 D HN 0.338 8.749 8.370 0.069 0.000 0.633 143 Q N -1.122 118.670 119.800 -0.013 0.000 2.181 143 Q HA -0.254 nan 4.340 nan 0.000 0.205 143 Q C 1.460 177.457 176.000 -0.005 0.000 0.980 143 Q CA 2.494 58.285 55.803 -0.020 0.000 0.862 143 Q CB 0.071 28.787 28.738 -0.036 0.000 0.905 143 Q HN -0.052 8.204 8.270 -0.023 0.000 0.429 144 I N -4.325 116.250 120.570 0.007 0.000 2.406 144 I HA -0.097 nan 4.170 nan 0.000 0.249 144 I C 0.550 176.675 176.117 0.013 0.000 1.122 144 I CA 0.374 61.682 61.300 0.013 0.000 1.431 144 I CB 0.492 38.509 38.000 0.028 0.000 1.087 144 I HN -0.879 7.475 8.210 0.012 -0.137 0.424 145 G N -3.156 105.655 108.800 0.019 0.000 2.302 145 G HA2 -0.090 nan 3.960 nan 0.000 0.264 145 G HA3 -0.090 nan 3.960 nan 0.000 0.264 145 G C -3.434 171.470 174.900 0.008 0.000 1.335 145 G CA -0.219 44.886 45.100 0.008 0.000 0.982 145 G HN -0.514 7.961 8.290 0.027 -0.169 0.473 146 P HA 0.339 nan 4.420 nan 0.000 0.276 146 P C -1.804 175.481 177.300 -0.025 0.000 1.235 146 P CA 0.154 63.223 63.100 -0.051 0.000 0.772 146 P CB 0.154 31.774 31.700 -0.133 0.000 0.871 147 R N 1.059 121.571 120.500 0.019 0.000 2.837 147 R HA 0.766 nan 4.340 nan 0.000 0.271 147 R C -2.164 174.147 176.300 0.019 0.000 0.993 147 R CA -1.564 54.548 56.100 0.019 0.000 0.931 147 R CB 4.518 34.938 30.300 0.200 0.000 1.206 147 R HN 0.871 9.168 8.270 0.045 0.000 0.474 148 L N 0.819 121.940 121.223 -0.170 0.000 2.528 148 L HA 0.617 nan 4.340 nan 0.000 0.267 148 L C -2.421 174.290 176.870 -0.265 0.000 0.961 148 L CA -0.123 54.668 54.840 -0.082 0.000 0.866 148 L CB 3.398 45.417 42.059 -0.065 0.000 1.248 148 L HN -0.138 8.034 8.230 -0.401 -0.183 0.404 149 F N 5.505 125.572 119.950 0.195 0.000 2.563 149 F HA 0.840 nan 4.527 nan 0.000 0.316 149 F C -2.000 173.937 175.800 0.227 0.000 1.076 149 F CA -1.621 56.525 58.000 0.243 0.000 0.921 149 F CB 4.258 43.400 39.000 0.236 0.000 1.209 149 F HN 0.996 9.550 8.300 0.423 0.000 0.462 150 D N 0.153 120.813 120.400 0.432 0.000 2.419 150 D HA 0.673 nan 4.640 nan 0.000 0.234 150 D C -2.301 174.156 176.300 0.262 0.000 1.014 150 D CA -2.236 51.907 54.000 0.239 0.000 0.919 150 D CB 3.307 44.159 40.800 0.087 0.000 1.366 150 D HN 0.340 9.023 8.370 0.521 0.000 0.490 151 C N 0.098 119.495 119.300 0.161 0.000 2.642 151 C HA 0.611 nan 4.460 nan 0.000 0.344 151 C C -1.911 173.127 174.990 0.080 0.000 1.110 151 C CA -1.265 57.844 59.018 0.152 0.000 1.298 151 C CB 2.652 30.524 27.740 0.220 0.000 1.827 151 C HN 0.607 8.883 8.230 0.078 0.000 0.467 152 D N 6.907 127.353 120.400 0.078 0.000 2.440 152 D HA 0.541 nan 4.640 nan 0.000 0.258 152 D C -1.232 175.100 176.300 0.053 0.000 1.092 152 D CA -2.687 51.347 54.000 0.056 0.000 1.016 152 D CB -0.426 40.410 40.800 0.061 0.000 1.141 152 D HN -0.054 8.372 8.370 0.094 0.000 0.552 153 P HA -0.184 nan 4.420 nan 0.000 0.219 153 P C -0.642 176.699 177.300 0.068 0.000 1.146 153 P CA 2.365 65.506 63.100 0.067 0.000 0.808 153 P CB -0.228 31.515 31.700 0.072 0.000 0.779 154 A N -5.881 116.973 122.820 0.057 0.000 2.119 154 A HA -0.115 nan 4.320 nan 0.000 0.217 154 A C 0.697 178.314 177.584 0.054 0.000 1.153 154 A CA 0.549 52.616 52.037 0.051 0.000 0.692 154 A CB -0.459 18.567 19.000 0.042 0.000 0.799 154 A HN -0.274 8.083 8.150 0.055 -0.174 0.458 155 G N -3.464 105.369 108.800 0.055 0.000 2.141 155 G HA2 -0.307 nan 3.960 nan 0.000 0.231 155 G HA3 -0.307 nan 3.960 nan 0.000 0.231 155 G C -0.386 174.548 174.900 0.057 0.000 0.984 155 G CA -0.167 44.963 45.100 0.050 0.000 0.660 155 G HN -0.079 8.157 8.290 0.056 0.088 0.525 156 T N 2.642 117.235 114.554 0.065 0.000 2.851 156 T HA 0.092 nan 4.350 nan 0.000 0.298 156 T C -1.406 173.356 174.700 0.103 0.000 0.977 156 T CA 1.429 63.573 62.100 0.073 0.000 1.126 156 T CB 0.895 69.804 68.868 0.069 0.000 0.916 156 T HN 0.058 8.558 8.240 0.063 -0.222 0.529 157 I N 4.409 125.045 120.570 0.111 0.000 2.686 157 I HA 0.570 nan 4.170 nan 0.000 0.295 157 I C -2.351 173.874 176.117 0.180 0.000 1.114 157 I CA -1.812 59.589 61.300 0.169 0.000 1.038 157 I CB 3.195 41.278 38.000 0.138 0.000 1.238 157 I HN 0.129 8.392 8.210 0.088 0.000 0.420 158 N N 7.017 125.867 118.700 0.250 0.000 2.591 158 N HA 0.253 nan 4.740 nan 0.000 0.263 158 N C -2.804 172.759 175.510 0.088 0.000 1.308 158 N CA -0.507 52.602 53.050 0.098 0.000 0.837 158 N CB 3.963 42.364 38.487 -0.144 0.000 1.548 158 N HN 0.014 8.597 8.380 0.338 0.000 0.493 159 E N 0.608 120.688 120.200 -0.201 0.000 2.191 159 E HA 0.576 nan 4.350 nan 0.000 0.278 159 E C -1.390 174.953 176.600 -0.428 0.000 0.972 159 E CA -1.139 54.958 56.400 -0.506 0.000 0.804 159 E CB 1.749 30.989 29.700 -0.765 0.000 1.110 159 E HN 0.048 8.297 8.360 -0.186 0.000 0.394 160 Y N 5.425 125.555 120.300 -0.284 0.000 2.659 160 Y HA 0.195 nan 4.550 nan 0.000 0.333 160 Y C -1.274 174.504 175.900 -0.202 0.000 1.064 160 Y CA -1.167 56.816 58.100 -0.195 0.000 1.141 160 Y CB 2.112 40.473 38.460 -0.164 0.000 1.316 160 Y HN 0.275 8.504 8.280 -0.085 0.000 0.509 161 K N -1.466 118.935 120.400 0.001 0.000 2.242 161 K HA -0.018 nan 4.320 nan 0.000 0.200 161 K C -1.338 175.119 176.600 -0.238 0.000 1.050 161 K CA 0.349 56.582 56.287 -0.090 0.000 0.981 161 K CB 1.157 33.615 32.500 -0.071 0.000 0.795 161 K HN 0.257 8.538 8.250 0.051 0.000 0.477 162 A N -6.018 116.648 122.820 -0.256 0.000 2.599 162 A HA 0.523 nan 4.320 nan 0.000 0.294 162 A C -1.854 175.567 177.584 -0.271 0.000 1.055 162 A CA -0.289 51.545 52.037 -0.338 0.000 0.683 162 A CB 2.309 20.899 19.000 -0.684 0.000 1.278 162 A HN -0.750 7.344 8.150 -0.092 0.000 0.412 163 T N -0.688 113.665 114.554 -0.334 0.000 2.717 163 T HA 0.213 nan 4.350 nan 0.000 0.315 163 T C -2.569 171.929 174.700 -0.338 0.000 1.746 163 T CA 0.340 62.161 62.100 -0.466 0.000 1.001 163 T CB 2.047 70.214 68.868 -1.168 0.000 1.673 163 T HN 0.815 8.891 8.240 -0.274 0.000 0.498 164 A N 0.985 123.625 122.820 -0.300 0.000 2.483 164 A HA 1.079 nan 4.320 nan 0.000 0.286 164 A C -2.788 174.686 177.584 -0.183 0.000 1.207 164 A CA -1.568 50.346 52.037 -0.204 0.000 0.764 164 A CB 2.974 21.886 19.000 -0.146 0.000 1.341 164 A HN 0.131 8.080 8.150 -0.336 0.000 0.428 165 I N -2.035 118.456 120.570 -0.131 0.000 2.947 165 I HA 0.218 nan 4.170 nan 0.000 0.301 165 I C -1.814 174.258 176.117 -0.075 0.000 1.453 165 I CA -1.017 60.223 61.300 -0.101 0.000 0.984 165 I CB 4.035 41.969 38.000 -0.110 0.000 1.333 165 I HN 0.728 8.866 8.210 -0.121 0.000 0.475 166 G N 3.817 112.585 108.800 -0.053 0.000 2.416 166 G HA2 -0.339 nan 3.960 nan 0.000 0.203 166 G HA3 -0.339 nan 3.960 nan 0.000 0.203 166 G C 0.089 174.972 174.900 -0.028 0.000 1.227 166 G CA 0.092 45.167 45.100 -0.040 0.000 1.041 166 G HN -0.367 7.896 8.290 -0.046 0.000 0.546 167 S N 3.470 119.155 115.700 -0.025 0.000 2.354 167 S HA -0.194 nan 4.470 nan 0.000 0.219 167 S C 1.566 176.157 174.600 -0.015 0.000 1.035 167 S CA 2.654 60.844 58.200 -0.016 0.000 1.037 167 S CB -0.107 63.083 63.200 -0.015 0.000 0.956 167 S HN -0.019 8.165 8.310 -0.028 0.110 0.428 168 G N -1.439 107.349 108.800 -0.021 0.000 3.424 168 G HA2 0.134 nan 3.960 nan 0.000 0.263 168 G HA3 0.134 nan 3.960 nan 0.000 0.263 168 G C -0.265 174.622 174.900 -0.022 0.000 1.310 168 G CA -0.769 44.321 45.100 -0.017 0.000 1.089 168 G HN 0.342 8.615 8.290 -0.027 0.000 0.534 169 K N 1.592 121.977 120.400 -0.026 0.000 1.977 169 K HA -0.404 nan 4.320 nan 0.000 0.218 169 K C 0.939 177.529 176.600 -0.016 0.000 1.051 169 K CA 3.909 60.175 56.287 -0.034 0.000 0.953 169 K CB -0.246 32.234 32.500 -0.034 0.000 0.727 169 K HN -0.764 7.380 8.250 -0.022 0.092 0.445 170 D N -1.208 119.193 120.400 0.001 0.000 2.149 170 D HA -0.365 nan 4.640 nan 0.000 0.194 170 D C 1.791 178.108 176.300 0.028 0.000 1.001 170 D CA 3.535 57.545 54.000 0.016 0.000 0.849 170 D CB -0.894 39.918 40.800 0.020 0.000 0.939 170 D HN 0.362 8.733 8.370 0.000 0.000 0.449 171 A N -0.498 122.338 122.820 0.027 0.000 1.828 171 A HA -0.156 nan 4.320 nan 0.000 0.215 171 A C 2.084 179.710 177.584 0.070 0.000 1.203 171 A CA 2.897 54.964 52.037 0.049 0.000 0.614 171 A CB -0.851 18.173 19.000 0.040 0.000 0.844 171 A HN -0.179 7.970 8.150 0.016 0.010 0.445 172 V N -0.830 119.099 119.914 0.026 0.000 2.469 172 V HA -0.351 nan 4.120 nan 0.000 0.251 172 V C 1.580 177.683 176.094 0.016 0.000 1.064 172 V CA 3.493 65.788 62.300 -0.007 0.000 1.066 172 V CB -0.494 31.279 31.823 -0.084 0.000 0.667 172 V HN -0.349 7.843 8.190 0.003 0.000 0.461 173 V N -1.075 118.844 119.914 0.008 0.000 2.427 173 V HA -0.430 nan 4.120 nan 0.000 0.248 173 V C 1.353 177.489 176.094 0.070 0.000 1.051 173 V CA 4.534 66.840 62.300 0.010 0.000 1.048 173 V CB -0.888 30.931 31.823 -0.008 0.000 0.666 173 V HN 0.770 8.842 8.190 -0.002 0.116 0.456 174 S N 1.307 117.063 115.700 0.093 0.000 2.355 174 S HA -0.281 nan 4.470 nan 0.000 0.222 174 S C 1.659 176.366 174.600 0.178 0.000 1.031 174 S CA 3.919 62.184 58.200 0.109 0.000 0.993 174 S CB -0.355 62.896 63.200 0.084 0.000 0.859 174 S HN -0.562 7.710 8.310 0.079 0.086 0.453 175 F N 2.997 122.960 119.950 0.021 0.000 2.063 175 F HA -0.379 nan 4.527 nan 0.000 0.298 175 F C 1.060 176.890 175.800 0.050 0.000 1.109 175 F CA 2.951 60.969 58.000 0.030 0.000 1.212 175 F CB -0.032 38.982 39.000 0.023 0.000 0.973 175 F HN -0.554 7.922 8.300 0.292 0.000 0.480 176 L N -2.200 119.291 121.223 0.448 0.000 2.017 176 L HA -0.395 nan 4.340 nan 0.000 0.208 176 L C 2.332 179.362 176.870 0.265 0.000 1.073 176 L CA 2.402 57.442 54.840 0.333 0.000 0.745 176 L CB -1.718 40.411 42.059 0.117 0.000 0.894 176 L HN -0.308 8.101 8.230 0.299 0.000 0.432 177 E N -0.556 119.748 120.200 0.172 0.000 2.253 177 E HA -0.358 nan 4.350 nan 0.000 0.202 177 E C 1.827 178.505 176.600 0.129 0.000 1.014 177 E CA 2.808 59.285 56.400 0.128 0.000 0.823 177 E CB -0.188 29.567 29.700 0.093 0.000 0.736 177 E HN -0.229 8.062 8.360 0.151 0.159 0.478 178 R N -1.986 118.591 120.500 0.130 0.000 2.084 178 R HA 0.019 nan 4.340 nan 0.000 0.209 178 R C 2.075 178.424 176.300 0.082 0.000 1.173 178 R CA 1.554 57.696 56.100 0.070 0.000 1.053 178 R CB 1.225 31.523 30.300 -0.003 0.000 0.948 178 R HN -0.304 7.908 8.270 0.161 0.154 0.460 179 E N -1.635 118.636 120.200 0.118 0.000 2.403 179 E HA -0.048 nan 4.350 nan 0.000 0.188 179 E C -0.918 175.815 176.600 0.222 0.000 1.056 179 E CA -0.265 56.215 56.400 0.133 0.000 0.892 179 E CB 0.462 30.211 29.700 0.082 0.000 1.049 179 E HN -0.032 8.316 8.360 0.157 0.106 0.465 180 Y N 2.405 122.785 120.300 0.133 0.000 2.496 180 Y HA -0.208 nan 4.550 nan 0.000 0.334 180 Y C -1.296 174.653 175.900 0.080 0.000 1.080 180 Y CA 0.753 58.919 58.100 0.110 0.000 1.355 180 Y CB 0.223 38.739 38.460 0.093 0.000 1.193 180 Y HN -0.350 8.061 8.280 0.327 0.065 0.523 181 K N 9.695 129.708 120.400 -0.645 0.000 2.292 181 K HA 0.117 nan 4.320 nan 0.000 0.270 181 K C 0.351 176.486 176.600 -0.773 0.000 1.062 181 K CA -2.030 53.945 56.287 -0.519 0.000 0.916 181 K CB 0.725 33.090 32.500 -0.225 0.000 1.166 181 K HN 0.255 8.215 8.250 -0.484 0.000 0.458 182 E N 7.212 127.075 120.200 -0.562 0.000 2.124 182 E HA -0.488 nan 4.350 nan 0.000 0.244 182 E C 1.019 177.545 176.600 -0.124 0.000 1.019 182 E CA 3.055 59.288 56.400 -0.278 0.000 0.941 182 E CB 0.133 29.786 29.700 -0.078 0.000 0.851 182 E HN 0.605 8.728 8.360 -0.395 0.000 0.537 183 N N -0.773 117.898 118.700 -0.048 0.000 2.597 183 N HA -0.067 nan 4.740 nan 0.000 0.269 183 N C -0.845 174.687 175.510 0.038 0.000 1.204 183 N CA -0.300 52.769 53.050 0.031 0.000 0.947 183 N CB -0.043 38.466 38.487 0.038 0.000 1.258 183 N HN 0.044 8.389 8.380 -0.058 0.000 0.508 184 L N 3.264 124.487 121.223 0.001 0.000 2.540 184 L HA 0.045 nan 4.340 nan 0.000 0.276 184 L C -2.038 174.845 176.870 0.022 0.000 1.212 184 L CA -1.284 53.552 54.840 -0.007 0.000 0.893 184 L CB 0.388 42.422 42.059 -0.041 0.000 1.138 184 L HN -0.493 7.619 8.230 -0.053 0.087 0.491 185 P HA 0.082 nan 4.420 nan 0.000 0.272 185 P C 0.345 177.463 177.300 -0.303 0.000 1.223 185 P CA -0.422 62.625 63.100 -0.087 0.000 0.784 185 P CB 0.767 32.441 31.700 -0.044 0.000 0.923 186 E N 5.425 125.257 120.200 -0.614 0.000 2.103 186 E HA -0.526 nan 4.350 nan 0.000 0.229 186 E C 1.936 178.313 176.600 -0.371 0.000 1.061 186 E CA 4.827 60.685 56.400 -0.903 0.000 0.916 186 E CB 0.014 29.337 29.700 -0.628 0.000 0.806 186 E HN 0.350 8.429 8.360 -0.468 0.000 0.489 187 K N -2.138 118.197 120.400 -0.109 0.000 2.077 187 K HA -0.379 nan 4.320 nan 0.000 0.213 187 K C 2.479 179.145 176.600 0.110 0.000 1.051 187 K CA 3.420 59.783 56.287 0.126 0.000 0.929 187 K CB -0.469 32.110 32.500 0.132 0.000 0.715 187 K HN 0.096 8.283 8.250 -0.106 0.000 0.451 188 E N -1.745 118.458 120.200 0.005 0.000 2.107 188 E HA -0.251 nan 4.350 nan 0.000 0.191 188 E C 2.149 178.742 176.600 -0.012 0.000 0.982 188 E CA 2.598 59.008 56.400 0.016 0.000 0.809 188 E CB -0.134 29.564 29.700 -0.003 0.000 0.756 188 E HN -0.514 7.815 8.360 -0.042 0.006 0.459 189 A N 0.489 123.253 122.820 -0.092 0.000 1.865 189 A HA -0.202 nan 4.320 nan 0.000 0.217 189 A C 2.049 179.591 177.584 -0.070 0.000 1.191 189 A CA 3.366 55.362 52.037 -0.068 0.000 0.623 189 A CB -0.761 18.154 19.000 -0.141 0.000 0.826 189 A HN 0.257 8.229 8.150 -0.161 0.081 0.444 190 V N -2.488 117.329 119.914 -0.162 0.000 2.392 190 V HA -0.487 nan 4.120 nan 0.000 0.249 190 V C 1.296 177.315 176.094 -0.125 0.000 1.059 190 V CA 4.239 66.394 62.300 -0.240 0.000 1.051 190 V CB -0.732 30.769 31.823 -0.536 0.000 0.658 190 V HN 0.545 8.606 8.190 -0.215 0.000 0.455 191 T N 3.981 118.548 114.554 0.021 0.000 2.595 191 T HA -0.355 nan 4.350 nan 0.000 0.264 191 T C 1.581 176.303 174.700 0.036 0.000 1.058 191 T CA 5.016 67.180 62.100 0.107 0.000 1.166 191 T CB -0.688 68.269 68.868 0.148 0.000 0.863 191 T HN -0.572 7.611 8.240 0.042 0.083 0.415 192 L N 0.898 122.144 121.223 0.038 0.000 2.034 192 L HA -0.448 nan 4.340 nan 0.000 0.217 192 L C 1.497 178.315 176.870 -0.087 0.000 1.077 192 L CA 3.042 57.908 54.840 0.043 0.000 0.769 192 L CB -0.790 41.323 42.059 0.089 0.000 0.890 192 L HN 0.354 8.503 8.230 0.043 0.106 0.435 193 G N -1.434 107.317 108.800 -0.083 0.000 2.587 193 G HA2 -0.456 nan 3.960 nan 0.000 0.217 193 G HA3 -0.456 nan 3.960 nan 0.000 0.217 193 G C 0.802 175.589 174.900 -0.189 0.000 1.240 193 G CA 2.093 47.106 45.100 -0.145 0.000 0.794 193 G HN 0.273 8.371 8.290 -0.044 0.165 0.580 194 I N 2.099 122.589 120.570 -0.134 0.000 2.423 194 I HA -0.490 nan 4.170 nan 0.000 0.254 194 I C 1.355 177.411 176.117 -0.100 0.000 1.151 194 I CA 2.789 64.027 61.300 -0.103 0.000 1.421 194 I CB -0.147 37.827 38.000 -0.044 0.000 1.079 194 I HN 0.384 8.414 8.210 -0.119 0.108 0.431 195 K N 0.219 120.554 120.400 -0.108 0.000 2.001 195 K HA -0.363 nan 4.320 nan 0.000 0.208 195 K C 1.736 178.149 176.600 -0.311 0.000 1.048 195 K CA 3.717 59.960 56.287 -0.073 0.000 0.932 195 K CB -0.040 32.503 32.500 0.072 0.000 0.715 195 K HN 0.214 8.309 8.250 -0.089 0.102 0.437 196 A N -0.814 121.506 122.820 -0.834 0.000 1.883 196 A HA -0.247 nan 4.320 nan 0.000 0.217 196 A C 2.138 179.435 177.584 -0.478 0.000 1.186 196 A CA 3.023 54.265 52.037 -1.325 0.000 0.624 196 A CB -0.763 17.490 19.000 -1.245 0.000 0.822 196 A HN 0.156 7.900 8.150 -0.677 0.000 0.444 197 L N -1.865 119.177 121.223 -0.302 0.000 2.012 197 L HA -0.390 nan 4.340 nan 0.000 0.210 197 L C 1.349 178.159 176.870 -0.099 0.000 1.073 197 L CA 2.921 57.663 54.840 -0.164 0.000 0.748 197 L CB -0.413 41.566 42.059 -0.132 0.000 0.891 197 L HN 0.303 8.235 8.230 -0.317 0.107 0.431 198 K N -1.775 118.577 120.400 -0.081 0.000 1.969 198 K HA -0.536 nan 4.320 nan 0.000 0.223 198 K C 2.145 178.754 176.600 0.014 0.000 1.048 198 K CA 3.736 60.011 56.287 -0.019 0.000 0.983 198 K CB -0.158 32.347 32.500 0.008 0.000 0.738 198 K HN -0.186 7.999 8.250 -0.109 0.000 0.446 199 S N -1.444 114.294 115.700 0.064 0.000 2.426 199 S HA -0.476 nan 4.470 nan 0.000 0.259 199 S C 1.674 176.321 174.600 0.079 0.000 1.096 199 S CA 3.276 61.550 58.200 0.124 0.000 1.219 199 S CB -0.769 62.611 63.200 0.300 0.000 1.124 199 S HN -0.327 8.021 8.310 0.064 0.000 0.436 200 S N 2.257 117.991 115.700 0.057 0.000 2.557 200 S HA -0.201 nan 4.470 nan 0.000 0.225 200 S C 1.966 176.576 174.600 0.017 0.000 1.092 200 S CA 2.177 60.397 58.200 0.033 0.000 1.310 200 S CB 0.272 63.471 63.200 -0.002 0.000 1.147 200 S HN -0.696 7.640 8.310 0.041 -0.002 0.402 201 L N -0.542 120.680 121.223 -0.002 0.000 2.353 201 L HA -0.103 nan 4.340 nan 0.000 0.220 201 L C 2.173 179.045 176.870 0.004 0.000 1.133 201 L CA 1.519 56.357 54.840 -0.003 0.000 0.798 201 L CB -0.186 41.864 42.059 -0.015 0.000 0.922 201 L HN -0.551 7.671 8.230 -0.014 0.000 0.445 202 E N -1.128 119.078 120.200 0.010 0.000 2.780 202 E HA -0.121 nan 4.350 nan 0.000 0.234 202 E C 1.064 177.676 176.600 0.019 0.000 1.425 202 E CA -0.163 56.246 56.400 0.015 0.000 1.481 202 E CB -2.336 27.376 29.700 0.020 0.000 1.357 202 E HN 0.075 8.395 8.360 0.011 0.046 0.431 203 E N 0.450 120.659 120.200 0.015 0.000 2.230 203 E HA -0.072 nan 4.350 nan 0.000 0.192 203 E C 0.825 177.432 176.600 0.011 0.000 0.987 203 E CA 1.089 57.498 56.400 0.015 0.000 0.841 203 E CB 0.185 29.892 29.700 0.012 0.000 0.783 203 E HN 0.193 8.443 8.360 0.012 0.117 0.481 204 G N -0.537 108.268 108.800 0.009 0.000 3.496 204 G HA2 0.060 nan 3.960 nan 0.000 0.273 204 G HA3 0.060 nan 3.960 nan 0.000 0.273 204 G C -0.745 174.159 174.900 0.008 0.000 1.279 204 G CA -0.938 44.166 45.100 0.007 0.000 1.041 204 G HN -0.511 7.767 8.290 0.008 0.017 0.539 205 E N -0.352 119.854 120.200 0.011 0.000 4.217 205 E HA -0.638 nan 4.350 nan 0.000 0.199 205 E C -0.941 175.666 176.600 0.012 0.000 1.296 205 E CA 2.307 58.715 56.400 0.013 0.000 2.222 205 E CB -1.275 28.432 29.700 0.012 0.000 1.890 205 E HN -0.337 7.932 8.360 0.013 0.098 0.299 206 E N 1.880 122.086 120.200 0.009 0.000 2.406 206 E HA -0.158 nan 4.350 nan 0.000 0.258 206 E C 0.688 177.292 176.600 0.006 0.000 1.043 206 E CA -0.005 56.400 56.400 0.009 0.000 0.929 206 E CB 0.419 30.124 29.700 0.007 0.000 0.969 206 E HN -0.471 7.856 8.360 0.008 0.038 0.462 207 L N 7.929 129.156 121.223 0.007 0.000 2.465 207 L HA -0.185 nan 4.340 nan 0.000 0.224 207 L C -0.975 175.895 176.870 -0.000 0.000 1.145 207 L CA 0.907 55.748 54.840 0.002 0.000 0.834 207 L CB -0.002 42.059 42.059 0.004 0.000 0.944 207 L HN 0.329 8.566 8.230 0.011 0.000 0.451 208 K N -3.826 116.577 120.400 0.004 0.000 1.792 208 K HA -0.355 nan 4.320 nan 0.000 0.412 208 K C -1.632 174.972 176.600 0.007 0.000 1.788 208 K CA 0.971 57.260 56.287 0.004 0.000 0.707 208 K CB -0.633 31.867 32.500 -0.001 0.000 1.113 208 K HN -0.663 7.539 8.250 0.007 0.052 0.728 209 A N 0.587 123.410 122.820 0.005 0.000 2.273 209 A HA 0.440 nan 4.320 nan 0.000 0.320 209 A C -2.573 175.009 177.584 -0.004 0.000 1.358 209 A CA -2.498 49.544 52.037 0.008 0.000 0.910 209 A CB 0.406 19.414 19.000 0.013 0.000 1.159 209 A HN 0.147 8.298 8.150 0.001 0.000 0.526 210 P HA 0.136 nan 4.420 nan 0.000 0.274 210 P C -1.807 175.470 177.300 -0.039 0.000 1.231 210 P CA -0.661 62.418 63.100 -0.035 0.000 0.790 210 P CB 0.759 32.429 31.700 -0.050 0.000 0.951 211 E N 2.371 122.539 120.200 -0.054 0.000 2.133 211 E HA 0.337 nan 4.350 nan 0.000 0.274 211 E C -1.766 174.776 176.600 -0.097 0.000 0.930 211 E CA -1.312 55.057 56.400 -0.052 0.000 0.770 211 E CB 2.633 32.308 29.700 -0.042 0.000 1.104 211 E HN 0.594 8.918 8.360 -0.060 0.000 0.403 212 I N 4.627 125.121 120.570 -0.127 0.000 2.686 212 I HA 0.806 nan 4.170 nan 0.000 0.295 212 I C -2.881 173.103 176.117 -0.221 0.000 1.114 212 I CA -2.241 58.904 61.300 -0.258 0.000 1.038 212 I CB 3.732 41.433 38.000 -0.498 0.000 1.238 212 I HN 0.353 8.518 8.210 -0.075 0.000 0.420 213 A N 6.424 129.152 122.820 -0.154 0.000 2.549 213 A HA 0.920 nan 4.320 nan 0.000 0.297 213 A C -2.892 174.773 177.584 0.134 0.000 1.061 213 A CA -0.739 51.342 52.037 0.074 0.000 0.690 213 A CB 3.616 22.713 19.000 0.162 0.000 1.287 213 A HN 1.018 9.073 8.150 -0.158 0.000 0.402 214 S N 0.095 115.936 115.700 0.234 0.000 2.579 214 S HA 1.049 nan 4.470 nan 0.000 0.272 214 S C -2.102 172.429 174.600 -0.114 0.000 1.141 214 S CA -1.081 57.191 58.200 0.120 0.000 0.843 214 S CB 3.547 66.897 63.200 0.250 0.000 1.122 214 S HN 0.982 9.489 8.310 0.329 0.000 0.468 215 I N -0.832 119.506 120.570 -0.387 0.000 2.865 215 I HA 0.498 nan 4.170 nan 0.000 0.302 215 I C -3.052 172.910 176.117 -0.260 0.000 1.140 215 I CA -1.732 59.271 61.300 -0.496 0.000 1.021 215 I CB 3.697 41.025 38.000 -1.121 0.000 1.233 215 I HN 0.543 8.559 8.210 -0.323 0.000 0.427 216 T N 6.146 120.610 114.554 -0.149 0.000 2.900 216 T HA 0.496 nan 4.350 nan 0.000 0.295 216 T C -1.529 173.138 174.700 -0.055 0.000 1.044 216 T CA -1.943 60.110 62.100 -0.078 0.000 0.995 216 T CB 2.334 71.238 68.868 0.059 0.000 1.072 216 T HN 0.158 8.311 8.240 -0.145 0.000 0.473 217 V N 6.451 126.340 119.914 -0.043 0.000 2.872 217 V HA -0.236 nan 4.120 nan 0.000 0.302 217 V C 0.544 176.656 176.094 0.029 0.000 1.166 217 V CA 2.172 64.472 62.300 0.001 0.000 1.298 217 V CB 0.012 31.834 31.823 -0.002 0.000 0.894 217 V HN 0.667 8.708 8.190 -0.066 0.110 0.509 218 G N 5.520 114.358 108.800 0.064 0.000 2.279 218 G HA2 -0.233 nan 3.960 nan 0.000 0.223 218 G HA3 -0.233 nan 3.960 nan 0.000 0.223 218 G C -1.221 173.737 174.900 0.097 0.000 1.015 218 G CA -0.062 45.081 45.100 0.072 0.000 0.621 218 G HN 0.435 8.776 8.290 0.086 0.000 0.506 219 N N 0.103 118.842 118.700 0.065 0.000 3.278 219 N HA 0.261 nan 4.740 nan 0.000 0.307 219 N C -1.991 173.402 175.510 -0.195 0.000 1.551 219 N CA -1.028 52.027 53.050 0.008 0.000 0.794 219 N CB 1.557 40.035 38.487 -0.016 0.000 1.770 219 N HN -0.130 8.205 8.380 0.035 0.066 0.612 220 K N -2.144 118.054 120.400 -0.337 0.000 2.107 220 K HA 0.095 nan 4.320 nan 0.000 0.251 220 K C 0.039 176.498 176.600 -0.235 0.000 1.012 220 K CA -0.105 55.857 56.287 -0.542 0.000 0.920 220 K CB 0.780 33.026 32.500 -0.424 0.000 1.033 220 K HN -0.043 8.089 8.250 -0.197 0.000 0.478 221 Y N 0.083 120.237 120.300 -0.243 0.000 2.683 221 Y HA -0.241 nan 4.550 nan 0.000 0.340 221 Y C -0.185 175.693 175.900 -0.037 0.000 1.245 221 Y CA 2.282 60.329 58.100 -0.089 0.000 1.485 221 Y CB 0.695 39.120 38.460 -0.059 0.000 1.328 221 Y HN -0.392 7.847 8.280 -0.068 0.000 0.603 222 R N 3.957 124.576 120.500 0.198 0.000 2.476 222 R HA 0.414 nan 4.340 nan 0.000 0.305 222 R C -1.864 174.598 176.300 0.270 0.000 0.965 222 R CA -1.350 54.850 56.100 0.167 0.000 0.867 222 R CB 2.966 33.324 30.300 0.097 0.000 1.176 222 R HN 0.803 9.065 8.270 0.171 0.111 0.447 223 I N 6.812 127.507 120.570 0.208 0.000 2.331 223 I HA 0.154 nan 4.170 nan 0.000 0.292 223 I C -0.468 175.810 176.117 0.268 0.000 0.998 223 I CA -1.035 60.401 61.300 0.226 0.000 1.267 223 I CB 1.102 39.174 38.000 0.121 0.000 1.386 223 I HN 0.358 8.653 8.210 0.141 0.000 0.476 224 Y N 7.997 128.310 120.300 0.022 0.000 2.442 224 Y HA -0.176 nan 4.550 nan 0.000 0.330 224 Y C 0.334 176.249 175.900 0.024 0.000 1.129 224 Y CA -0.575 57.536 58.100 0.018 0.000 1.365 224 Y CB -0.141 38.313 38.460 -0.011 0.000 1.233 224 Y HN 0.364 8.921 8.280 0.461 0.000 0.529 225 D N 2.552 123.035 120.400 0.138 0.000 2.339 225 D HA -0.081 nan 4.640 nan 0.000 0.245 225 D C 0.560 176.923 176.300 0.106 0.000 1.115 225 D CA -0.691 53.363 54.000 0.091 0.000 0.917 225 D CB 1.531 42.359 40.800 0.045 0.000 1.192 225 D HN -0.044 8.369 8.370 0.072 0.000 0.428 226 Q N 2.010 121.855 119.800 0.076 0.000 2.124 226 Q HA -0.502 nan 4.340 nan 0.000 0.215 226 Q C 1.897 177.946 176.000 0.082 0.000 1.015 226 Q CA 3.918 59.763 55.803 0.070 0.000 0.890 226 Q CB -0.055 28.711 28.738 0.046 0.000 0.966 226 Q HN 0.517 8.824 8.270 0.062 0.000 0.412 227 E N -2.077 118.165 120.200 0.070 0.000 2.072 227 E HA -0.301 nan 4.350 nan 0.000 0.191 227 E C 2.239 178.903 176.600 0.106 0.000 0.985 227 E CA 2.606 59.046 56.400 0.067 0.000 0.801 227 E CB -0.656 29.067 29.700 0.039 0.000 0.750 227 E HN -0.145 8.339 8.360 0.058 -0.089 0.452 228 E N -0.048 120.231 120.200 0.131 0.000 2.085 228 E HA -0.297 nan 4.350 nan 0.000 0.194 228 E C 2.417 179.281 176.600 0.440 0.000 0.994 228 E CA 2.802 59.335 56.400 0.221 0.000 0.801 228 E CB 0.124 29.900 29.700 0.126 0.000 0.743 228 E HN -0.444 8.086 8.360 0.103 -0.108 0.453 229 V N 0.012 120.140 119.914 0.356 0.000 2.379 229 V HA -0.323 nan 4.120 nan 0.000 0.245 229 V C 1.285 177.553 176.094 0.289 0.000 1.044 229 V CA 3.506 66.001 62.300 0.325 0.000 1.036 229 V CB -0.284 31.628 31.823 0.148 0.000 0.664 229 V HN -0.253 8.097 8.190 0.265 0.000 0.453 230 K N -0.270 120.241 120.400 0.185 0.000 2.281 230 K HA -0.352 nan 4.320 nan 0.000 0.203 230 K C 1.666 178.332 176.600 0.110 0.000 1.046 230 K CA 2.731 59.090 56.287 0.121 0.000 0.938 230 K CB -0.318 32.227 32.500 0.076 0.000 0.737 230 K HN -0.346 8.001 8.250 0.162 0.000 0.458 231 K N -2.198 118.279 120.400 0.127 0.000 2.097 231 K HA -0.195 nan 4.320 nan 0.000 0.205 231 K C 1.473 178.011 176.600 -0.103 0.000 1.050 231 K CA 2.656 58.925 56.287 -0.031 0.000 0.938 231 K CB 0.328 32.746 32.500 -0.136 0.000 0.718 231 K HN -0.513 7.708 8.250 0.193 0.145 0.442 232 F N -2.922 117.050 119.950 0.037 0.000 2.569 232 F HA -0.087 nan 4.527 nan 0.000 0.295 232 F C 0.960 176.767 175.800 0.012 0.000 1.115 232 F CA 0.389 58.404 58.000 0.025 0.000 1.450 232 F CB 0.460 39.477 39.000 0.028 0.000 1.107 232 F HN -0.653 7.877 8.300 0.557 0.105 0.563 233 L N 0.000 121.346 121.223 0.205 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.907 54.840 0.111 0.000 0.813 233 L CB 0.000 42.113 42.059 0.090 0.000 0.961 233 L HN 0.000 8.247 8.230 0.240 0.127 0.502