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 2f2e_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSHKQASCPV ARPLDVIGDG WSXLIVRDAF EGLTRFGEFQ KSLGLAKNIL DATA SEQUENCE AARLRNLVEH GVXVAVPAES GSHQEYRLTD KGRALFPLLV AIRQWGEDYF DATA SEQUENCE FAPDESHVRL VERDSGQPVP RLQVRAGDGS PLAAEDTRVS RD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.686 174.700 -0.024 0.000 1.109 5 T CA 0.000 62.128 62.100 0.046 0.000 1.349 5 T CB 0.000 68.968 68.868 0.167 0.000 0.612 6 S N -0.469 115.153 115.700 -0.130 0.000 2.535 6 S HA 0.050 4.520 4.470 0.000 0.000 0.214 6 S C 1.036 175.483 174.600 -0.255 0.000 0.980 6 S CA -0.066 58.014 58.200 -0.201 0.000 0.907 6 S CB -0.185 62.864 63.200 -0.251 0.000 0.790 6 S HN 0.609 nan 8.310 nan 0.000 0.510 7 H N 1.067 120.141 119.070 0.006 0.000 2.519 7 H HA 0.364 4.920 4.556 0.000 0.000 0.289 7 H C 1.546 176.878 175.328 0.007 0.000 1.040 7 H CA -0.029 56.020 56.048 0.001 0.000 1.165 7 H CB 0.148 29.904 29.762 -0.011 0.000 1.462 7 H HN 0.444 nan 8.280 nan 0.000 0.555 8 K N 0.975 121.427 120.400 0.088 0.000 2.097 8 K HA -0.164 4.156 4.320 0.000 0.000 0.206 8 K C 0.844 177.482 176.600 0.063 0.000 1.049 8 K CA 1.331 57.664 56.287 0.076 0.000 0.933 8 K CB 0.395 32.933 32.500 0.063 0.000 0.717 8 K HN 0.110 nan 8.250 nan 0.000 0.442 9 Q N -0.303 119.530 119.800 0.056 0.000 2.198 9 Q HA 0.311 4.651 4.340 0.000 0.000 0.209 9 Q C -0.763 175.265 176.000 0.047 0.000 0.848 9 Q CA -0.143 55.686 55.803 0.043 0.000 0.974 9 Q CB 1.399 30.155 28.738 0.031 0.000 1.115 9 Q HN 0.322 nan 8.270 nan 0.000 0.494 10 A N 0.371 123.233 122.820 0.070 0.000 2.520 10 A HA 0.151 4.471 4.320 0.000 0.000 0.235 10 A C 1.282 178.883 177.584 0.028 0.000 1.065 10 A CA 0.569 52.642 52.037 0.060 0.000 0.764 10 A CB 0.272 19.317 19.000 0.074 0.000 1.002 10 A HN 0.450 nan 8.150 nan 0.000 0.502 11 S N 0.851 116.560 115.700 0.015 0.000 2.481 11 S HA -0.073 4.397 4.470 0.000 0.000 0.231 11 S C 0.857 175.453 174.600 -0.007 0.000 0.996 11 S CA 0.724 58.927 58.200 0.005 0.000 0.942 11 S CB -0.847 62.355 63.200 0.003 0.000 0.768 11 S HN 0.967 nan 8.310 nan 0.000 0.520 12 C N 3.484 122.772 119.300 -0.020 0.000 2.415 12 C HA 0.553 5.013 4.460 0.000 0.000 0.369 12 C C -1.336 173.626 174.990 -0.046 0.000 1.279 12 C CA -1.899 57.095 59.018 -0.040 0.000 1.886 12 C CB 0.623 28.326 27.740 -0.063 0.000 2.468 12 C HN 0.317 nan 8.230 nan 0.000 0.553 13 P HA -0.083 nan 4.420 nan 0.000 0.222 13 P C 1.419 178.685 177.300 -0.056 0.000 1.147 13 P CA 0.990 64.068 63.100 -0.037 0.000 0.790 13 P CB 0.079 31.763 31.700 -0.027 0.000 0.780 14 V N -0.112 119.756 119.914 -0.077 0.000 2.453 14 V HA -0.162 3.958 4.120 0.000 0.000 0.247 14 V C 2.400 178.408 176.094 -0.143 0.000 1.048 14 V CA 2.059 64.299 62.300 -0.100 0.000 1.049 14 V CB -1.574 30.184 31.823 -0.107 0.000 0.672 14 V HN 0.105 nan 8.190 nan 0.000 0.457 15 A N 0.040 122.748 122.820 -0.187 0.000 1.898 15 A HA -0.119 4.201 4.320 0.000 0.000 0.214 15 A C 2.388 179.847 177.584 -0.209 0.000 1.183 15 A CA 1.187 53.004 52.037 -0.368 0.000 0.622 15 A CB -0.409 18.328 19.000 -0.438 0.000 0.824 15 A HN 0.443 nan 8.150 nan 0.000 0.444 16 R N -0.283 120.175 120.500 -0.070 0.000 2.083 16 R HA -0.124 4.217 4.340 0.000 0.000 0.237 16 R C -0.718 175.581 176.300 -0.001 0.000 1.137 16 R CA 1.802 57.911 56.100 0.014 0.000 0.951 16 R CB -1.590 28.719 30.300 0.016 0.000 0.851 16 R HN 0.397 nan 8.270 nan 0.000 0.434 17 P HA -0.119 nan 4.420 nan 0.000 0.221 17 P C 1.043 178.312 177.300 -0.052 0.000 1.145 17 P CA 1.136 64.207 63.100 -0.047 0.000 0.795 17 P CB -0.098 31.576 31.700 -0.044 0.000 0.775 18 L N -0.733 120.473 121.223 -0.028 0.000 2.275 18 L HA -0.123 4.217 4.340 0.000 0.000 0.215 18 L C 1.718 178.612 176.870 0.040 0.000 1.119 18 L CA 1.139 55.984 54.840 0.009 0.000 0.790 18 L CB -0.907 41.166 42.059 0.024 0.000 0.919 18 L HN -0.042 nan 8.230 nan 0.000 0.443 19 D N -0.209 120.214 120.400 0.040 0.000 2.218 19 D HA -0.128 4.512 4.640 0.000 0.000 0.204 19 D C 2.127 178.305 176.300 -0.203 0.000 0.976 19 D CA 1.022 54.998 54.000 -0.040 0.000 0.853 19 D CB 0.210 40.982 40.800 -0.047 0.000 0.939 19 D HN 0.172 nan 8.370 nan 0.000 0.481 20 V N 0.548 120.298 119.914 -0.272 0.000 2.788 20 V HA 0.033 4.154 4.120 0.000 0.000 0.241 20 V C 2.062 178.084 176.094 -0.121 0.000 1.083 20 V CA 0.689 62.777 62.300 -0.354 0.000 1.103 20 V CB 0.096 31.701 31.823 -0.363 0.000 0.800 20 V HN 0.230 nan 8.190 nan 0.000 0.476 21 I N -1.576 118.952 120.570 -0.070 0.000 4.227 21 I HA 0.461 4.631 4.170 0.000 0.000 0.334 21 I C 1.308 177.415 176.117 -0.016 0.000 1.341 21 I CA 0.338 61.623 61.300 -0.026 0.000 1.123 21 I CB 0.117 38.106 38.000 -0.019 0.000 1.097 21 I HN 0.177 nan 8.210 nan 0.000 0.399 22 G N 3.118 111.910 108.800 -0.013 0.000 3.213 22 G HA2 0.389 4.349 3.960 0.000 0.000 0.263 22 G HA3 0.389 4.349 3.960 0.000 0.000 0.263 22 G C -0.874 174.033 174.900 0.010 0.000 0.829 22 G CA 0.124 45.223 45.100 -0.001 0.000 1.983 22 G HN 0.738 nan 8.290 nan 0.000 0.616 23 D N -1.988 118.415 120.400 0.006 0.000 2.692 23 D HA 0.393 5.033 4.640 0.000 0.000 0.303 23 D C 1.095 177.377 176.300 -0.029 0.000 1.278 23 D CA -0.230 53.784 54.000 0.023 0.000 0.852 23 D CB 0.376 41.222 40.800 0.077 0.000 1.375 23 D HN -0.052 nan 8.370 nan 0.000 0.453 24 G N -1.356 107.406 108.800 -0.064 0.000 2.776 24 G HA2 0.057 4.017 3.960 0.000 0.000 0.209 24 G HA3 0.057 4.017 3.960 0.000 0.000 0.209 24 G C -0.089 174.419 174.900 -0.653 0.000 1.145 24 G CA 0.093 44.973 45.100 -0.366 0.000 0.791 24 G HN 0.545 nan 8.290 nan 0.000 0.530 25 W N -0.773 120.517 121.300 -0.017 0.000 3.330 25 W HA 0.328 4.988 4.660 -0.000 0.000 0.194 25 W C 1.307 177.809 176.519 -0.028 0.000 1.041 25 W CA -0.206 57.126 57.345 -0.022 0.000 1.399 25 W CB 0.094 29.535 29.460 -0.032 0.000 0.694 25 W HN -0.086 nan 8.180 nan 0.000 0.832 29 I N 0.786 121.449 120.570 0.155 0.000 2.163 29 I HA -0.254 3.916 4.170 0.000 0.000 0.243 29 I C 2.463 178.668 176.117 0.147 0.000 1.085 29 I CA 1.601 62.941 61.300 0.066 0.000 1.347 29 I CB -0.176 37.714 38.000 -0.184 0.000 1.044 29 I HN 0.070 nan 8.210 nan 0.000 0.408 30 V N 0.780 120.775 119.914 0.134 0.000 2.358 30 V HA -0.280 3.840 4.120 0.000 0.000 0.246 30 V C 2.630 178.930 176.094 0.342 0.000 1.047 30 V CA 1.873 64.288 62.300 0.191 0.000 1.035 30 V CB -0.828 31.125 31.823 0.216 0.000 0.658 30 V HN 0.431 nan 8.190 nan 0.000 0.452 31 R N 0.289 120.976 120.500 0.311 0.000 2.112 31 R HA -0.260 4.080 4.340 0.000 0.000 0.242 31 R C 2.000 178.488 176.300 0.313 0.000 1.137 31 R CA 2.537 58.827 56.100 0.316 0.000 0.944 31 R CB -0.493 29.926 30.300 0.198 0.000 0.857 31 R HN 0.485 nan 8.270 nan 0.000 0.435 32 D N -0.058 120.509 120.400 0.278 0.000 2.144 32 D HA -0.087 4.553 4.640 0.000 0.000 0.200 32 D C 1.736 178.156 176.300 0.200 0.000 0.978 32 D CA 1.398 55.535 54.000 0.228 0.000 0.833 32 D CB -0.258 40.709 40.800 0.279 0.000 0.961 32 D HN 0.428 nan 8.370 nan 0.000 0.470 33 A N 0.165 123.151 122.820 0.277 0.000 1.902 33 A HA -0.167 4.153 4.320 0.000 0.000 0.217 33 A C 1.933 179.521 177.584 0.006 0.000 1.181 33 A CA 0.968 53.088 52.037 0.137 0.000 0.623 33 A CB -0.965 18.059 19.000 0.040 0.000 0.818 33 A HN 0.160 nan 8.150 nan 0.000 0.443 34 F N 0.155 120.188 119.950 0.137 0.000 2.365 34 F HA -0.034 4.493 4.527 -0.000 0.000 0.300 34 F C 2.088 177.928 175.800 0.067 0.000 1.090 34 F CA 1.438 59.497 58.000 0.099 0.000 1.408 34 F CB -0.106 38.993 39.000 0.165 0.000 1.060 34 F HN 0.324 nan 8.300 nan 0.000 0.534 35 E N -0.948 119.387 120.200 0.227 0.000 2.479 35 E HA 0.204 4.554 4.350 0.000 0.000 0.193 35 E C 1.609 178.240 176.600 0.052 0.000 1.049 35 E CA 0.456 56.933 56.400 0.128 0.000 0.870 35 E CB 0.020 29.787 29.700 0.111 0.000 0.944 35 E HN 0.378 nan 8.360 nan 0.000 0.492 36 G N 1.110 109.930 108.800 0.033 0.000 2.176 36 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 36 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 36 G C 0.190 175.051 174.900 -0.065 0.000 0.986 36 G CA -0.382 44.714 45.100 -0.006 0.000 0.643 36 G HN 0.148 nan 8.290 nan 0.000 0.522 37 L N 1.330 122.466 121.223 -0.145 0.000 2.410 37 L HA 0.478 4.818 4.340 0.000 0.000 0.273 37 L C 1.714 178.390 176.870 -0.324 0.000 1.152 37 L CA 0.903 55.518 54.840 -0.376 0.000 0.855 37 L CB 1.012 42.626 42.059 -0.742 0.000 1.129 37 L HN 0.424 nan 8.230 nan 0.000 0.463 38 T N -1.221 113.205 114.554 -0.214 0.000 2.993 38 T HA 0.194 4.544 4.350 0.000 0.000 0.260 38 T C 0.762 175.662 174.700 0.333 0.000 0.939 38 T CA -0.418 61.765 62.100 0.138 0.000 0.886 38 T CB 0.379 69.333 68.868 0.142 0.000 1.209 38 T HN 0.434 nan 8.240 nan 0.000 0.518 39 R N 0.020 120.582 120.500 0.104 0.000 2.540 39 R HA 0.568 4.908 4.340 0.000 0.000 0.287 39 R C 0.408 176.924 176.300 0.360 0.000 0.980 39 R CA -0.774 55.490 56.100 0.273 0.000 0.966 39 R CB 0.971 31.325 30.300 0.090 0.000 1.106 39 R HN 0.084 nan 8.270 nan 0.000 0.480 40 F N 2.012 122.206 119.950 0.406 0.000 2.063 40 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 40 F C 2.029 177.947 175.800 0.197 0.000 1.109 40 F CA 2.515 60.722 58.000 0.344 0.000 1.212 40 F CB -0.381 38.781 39.000 0.269 0.000 0.973 40 F HN 0.754 nan 8.300 nan 0.000 0.480 41 G N -0.811 108.151 108.800 0.269 0.000 2.450 41 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 41 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 41 G C 1.478 176.362 174.900 -0.026 0.000 1.130 41 G CA 1.011 46.181 45.100 0.117 0.000 0.760 41 G HN 0.482 nan 8.290 nan 0.000 0.557 42 E N -0.214 119.933 120.200 -0.088 0.000 2.047 42 E HA -0.044 4.306 4.350 0.000 0.000 0.191 42 E C 2.162 178.614 176.600 -0.247 0.000 0.987 42 E CA 0.737 57.015 56.400 -0.204 0.000 0.799 42 E CB -0.229 29.276 29.700 -0.325 0.000 0.752 42 E HN 0.492 nan 8.360 nan 0.000 0.449 43 F N 1.342 121.196 119.950 -0.161 0.000 2.171 43 F HA -0.204 4.323 4.527 0.000 0.000 0.300 43 F C 2.652 178.301 175.800 -0.253 0.000 1.090 43 F CA 1.021 58.891 58.000 -0.217 0.000 1.293 43 F CB -0.324 38.480 39.000 -0.326 0.000 1.013 43 F HN 0.007 nan 8.300 nan 0.000 0.486 44 Q N 1.066 120.769 119.800 -0.162 0.000 2.050 44 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 44 Q C 2.163 178.118 176.000 -0.076 0.000 0.980 44 Q CA 1.577 57.273 55.803 -0.178 0.000 0.840 44 Q CB -0.252 28.375 28.738 -0.185 0.000 0.898 44 Q HN 0.395 nan 8.270 nan 0.000 0.424 45 K N -0.237 120.132 120.400 -0.051 0.000 2.097 45 K HA -0.086 4.234 4.320 0.000 0.000 0.205 45 K C 2.253 178.847 176.600 -0.009 0.000 1.050 45 K CA 1.193 57.465 56.287 -0.024 0.000 0.938 45 K CB -0.184 32.301 32.500 -0.024 0.000 0.718 45 K HN 0.088 nan 8.250 nan 0.000 0.442 46 S N 1.117 116.810 115.700 -0.012 0.000 2.356 46 S HA -0.096 4.374 4.470 0.000 0.000 0.223 46 S C 1.836 176.480 174.600 0.074 0.000 1.032 46 S CA 1.102 59.317 58.200 0.026 0.000 1.005 46 S CB -0.073 63.139 63.200 0.021 0.000 0.867 46 S HN 0.215 nan 8.310 nan 0.000 0.449 47 L N 0.433 121.697 121.223 0.069 0.000 2.477 47 L HA 0.334 4.674 4.340 0.000 0.000 0.220 47 L C 1.832 178.741 176.870 0.065 0.000 1.106 47 L CA 0.376 55.292 54.840 0.128 0.000 0.851 47 L CB -0.537 41.573 42.059 0.085 0.000 0.994 47 L HN 0.533 nan 8.230 nan 0.000 0.462 48 G N 1.463 110.259 108.800 -0.006 0.000 2.233 48 G HA2 -0.318 3.642 3.960 0.000 0.000 0.270 48 G HA3 -0.318 3.642 3.960 0.000 0.000 0.270 48 G C -0.021 174.813 174.900 -0.109 0.000 1.011 48 G CA 0.434 45.525 45.100 -0.016 0.000 0.762 48 G HN 0.203 nan 8.290 nan 0.000 0.511 49 L N 0.986 122.043 121.223 -0.276 0.000 2.326 49 L HA 0.789 5.129 4.340 0.000 0.000 0.278 49 L C 0.955 177.658 176.870 -0.279 0.000 1.092 49 L CA -0.157 54.389 54.840 -0.491 0.000 0.810 49 L CB 0.812 42.328 42.059 -0.906 0.000 1.153 49 L HN 0.816 nan 8.230 nan 0.000 0.439 50 A N 4.902 127.595 122.820 -0.212 0.000 2.587 50 A HA 0.010 4.330 4.320 0.000 0.000 0.235 50 A C 1.362 178.898 177.584 -0.080 0.000 1.044 50 A CA 0.678 52.650 52.037 -0.109 0.000 0.754 50 A CB -0.169 18.785 19.000 -0.077 0.000 0.968 50 A HN 0.985 nan 8.150 nan 0.000 0.509 51 K N 1.874 122.280 120.400 0.010 0.000 1.991 51 K HA -0.212 4.108 4.320 0.000 0.000 0.212 51 K C 1.449 178.157 176.600 0.180 0.000 1.049 51 K CA 1.953 58.328 56.287 0.145 0.000 0.932 51 K CB -0.251 32.358 32.500 0.182 0.000 0.717 51 K HN 0.808 nan 8.250 nan 0.000 0.441 52 N N 1.106 119.853 118.700 0.079 0.000 2.091 52 N HA -0.185 4.555 4.740 0.000 0.000 0.193 52 N C 1.767 177.294 175.510 0.028 0.000 1.021 52 N CA 1.361 54.438 53.050 0.045 0.000 0.862 52 N CB -0.277 38.217 38.487 0.011 0.000 1.018 52 N HN 0.275 nan 8.380 nan 0.000 0.429 53 I N 0.456 121.014 120.570 -0.020 0.000 2.353 53 I HA -0.126 4.044 4.170 0.000 0.000 0.248 53 I C 2.248 178.296 176.117 -0.116 0.000 1.119 53 I CA 0.482 61.737 61.300 -0.075 0.000 1.417 53 I CB -1.190 36.732 38.000 -0.131 0.000 1.078 53 I HN 0.102 nan 8.210 nan 0.000 0.421 54 L N 1.904 123.043 121.223 -0.139 0.000 2.046 54 L HA -0.099 4.241 4.340 0.000 0.000 0.208 54 L C 2.599 179.434 176.870 -0.058 0.000 1.077 54 L CA 2.164 56.881 54.840 -0.206 0.000 0.747 54 L CB -0.922 40.947 42.059 -0.317 0.000 0.896 54 L HN 0.160 nan 8.230 nan 0.000 0.432 55 A N -0.168 122.768 122.820 0.193 0.000 1.883 55 A HA -0.171 4.150 4.320 0.000 0.000 0.217 55 A C 2.496 180.132 177.584 0.086 0.000 1.186 55 A CA 2.254 54.461 52.037 0.283 0.000 0.624 55 A CB -1.347 17.760 19.000 0.179 0.000 0.822 55 A HN 0.635 nan 8.150 nan 0.000 0.444 56 A N -0.308 122.531 122.820 0.032 0.000 1.883 56 A HA -0.190 4.130 4.320 0.000 0.000 0.217 56 A C 2.257 179.838 177.584 -0.005 0.000 1.186 56 A CA 1.558 53.601 52.037 0.009 0.000 0.624 56 A CB -0.502 18.498 19.000 0.001 0.000 0.822 56 A HN 0.543 nan 8.150 nan 0.000 0.444 57 R N -0.743 119.733 120.500 -0.040 0.000 2.115 57 R HA -0.007 4.333 4.340 0.000 0.000 0.230 57 R C 2.070 178.325 176.300 -0.076 0.000 1.111 57 R CA 1.173 57.247 56.100 -0.042 0.000 0.976 57 R CB -0.556 29.702 30.300 -0.069 0.000 0.870 57 R HN 0.515 nan 8.270 nan 0.000 0.445 58 L N 0.320 121.456 121.223 -0.145 0.000 2.005 58 L HA -0.145 4.195 4.340 0.000 0.000 0.207 58 L C 2.707 179.556 176.870 -0.035 0.000 1.072 58 L CA 1.391 56.088 54.840 -0.239 0.000 0.744 58 L CB -0.374 41.392 42.059 -0.488 0.000 0.895 58 L HN 0.101 nan 8.230 nan 0.000 0.433 59 R N -0.252 120.271 120.500 0.038 0.000 2.117 59 R HA -0.220 4.120 4.340 0.000 0.000 0.243 59 R C 2.126 178.447 176.300 0.036 0.000 1.143 59 R CA 1.735 57.879 56.100 0.073 0.000 0.968 59 R CB -0.617 29.718 30.300 0.058 0.000 0.863 59 R HN 0.496 nan 8.270 nan 0.000 0.444 60 N N 0.877 119.595 118.700 0.029 0.000 2.188 60 N HA -0.124 4.616 4.740 0.000 0.000 0.184 60 N C 1.858 177.445 175.510 0.129 0.000 1.018 60 N CA 0.771 53.851 53.050 0.051 0.000 0.858 60 N CB 0.082 38.629 38.487 0.099 0.000 0.989 60 N HN 0.156 nan 8.380 nan 0.000 0.426 61 L N 0.697 121.980 121.223 0.102 0.000 2.079 61 L HA -0.164 4.176 4.340 0.000 0.000 0.210 61 L C 2.398 179.327 176.870 0.097 0.000 1.081 61 L CA 0.763 55.666 54.840 0.105 0.000 0.752 61 L CB -0.349 41.723 42.059 0.022 0.000 0.896 61 L HN 0.028 nan 8.230 nan 0.000 0.433 62 V N -0.360 119.601 119.914 0.079 0.000 2.307 62 V HA -0.273 3.847 4.120 0.000 0.000 0.245 62 V C 2.494 178.604 176.094 0.027 0.000 1.045 62 V CA 1.953 64.298 62.300 0.074 0.000 1.024 62 V CB -0.405 31.480 31.823 0.103 0.000 0.651 62 V HN 0.408 nan 8.190 nan 0.000 0.449 63 E N -0.259 119.924 120.200 -0.030 0.000 2.110 63 E HA -0.217 4.133 4.350 0.000 0.000 0.193 63 E C 2.041 178.547 176.600 -0.158 0.000 0.988 63 E CA 1.317 57.642 56.400 -0.126 0.000 0.804 63 E CB -0.201 29.372 29.700 -0.212 0.000 0.745 63 E HN 0.680 nan 8.360 nan 0.000 0.458 64 H N -1.348 117.737 119.070 0.024 0.000 2.547 64 H HA 0.193 4.749 4.556 0.000 0.000 0.266 64 H C 1.153 176.497 175.328 0.026 0.000 0.988 64 H CA 0.850 56.913 56.048 0.025 0.000 1.147 64 H CB 0.428 30.206 29.762 0.026 0.000 1.365 64 H HN 0.361 nan 8.280 nan 0.000 0.589 65 G N 0.882 109.746 108.800 0.106 0.000 2.148 65 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 65 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 65 G C 0.471 175.417 174.900 0.077 0.000 0.981 65 G CA 0.497 45.643 45.100 0.077 0.000 0.670 65 G HN 0.255 nan 8.290 nan 0.000 0.528 69 A N 2.399 125.161 122.820 -0.097 0.000 2.277 69 A HA 0.947 5.267 4.320 0.000 0.000 0.318 69 A C -0.277 177.180 177.584 -0.212 0.000 1.339 69 A CA -0.131 51.709 52.037 -0.328 0.000 0.875 69 A CB 0.936 19.701 19.000 -0.390 0.000 1.158 69 A HN 2.324 nan 8.150 nan 0.000 0.514 70 V N 0.144 119.944 119.914 -0.191 0.000 2.914 70 V HA 0.788 4.908 4.120 0.000 0.000 0.314 70 V C -2.906 173.105 176.094 -0.139 0.000 1.084 70 V CA -2.878 59.347 62.300 -0.126 0.000 0.963 70 V CB 1.772 33.546 31.823 -0.081 0.000 1.025 70 V HN 0.610 nan 8.190 nan 0.000 0.432 71 P HA 0.174 nan 4.420 nan 0.000 0.264 71 P C 0.098 177.292 177.300 -0.176 0.000 1.193 71 P CA 0.552 63.565 63.100 -0.146 0.000 0.763 71 P CB 0.449 32.082 31.700 -0.111 0.000 0.810 72 A N 3.810 126.451 122.820 -0.299 0.000 2.540 72 A HA -0.044 4.277 4.320 0.000 0.000 0.239 72 A C 1.389 178.857 177.584 -0.194 0.000 1.061 72 A CA 0.072 51.916 52.037 -0.322 0.000 0.758 72 A CB -0.348 18.188 19.000 -0.773 0.000 0.991 72 A HN 0.606 nan 8.150 nan 0.000 0.502 73 E N 0.934 121.068 120.200 -0.110 0.000 2.338 73 E HA -0.040 4.310 4.350 0.000 0.000 0.197 73 E C 0.141 176.709 176.600 -0.053 0.000 1.007 73 E CA 1.045 57.405 56.400 -0.067 0.000 0.849 73 E CB 0.128 29.805 29.700 -0.038 0.000 0.774 73 E HN 0.408 nan 8.360 nan 0.000 0.506 74 S N -0.297 115.369 115.700 -0.056 0.000 2.775 74 S HA 0.554 5.024 4.470 0.000 0.000 0.277 74 S C -0.410 174.173 174.600 -0.029 0.000 1.156 74 S CA 0.111 58.295 58.200 -0.028 0.000 1.081 74 S CB 0.908 64.107 63.200 -0.002 0.000 1.054 74 S HN 0.385 nan 8.310 nan 0.000 0.482 75 G N 2.066 110.843 108.800 -0.039 0.000 2.353 75 G HA2 0.077 4.037 3.960 0.000 0.000 0.615 75 G HA3 0.077 4.037 3.960 0.000 0.000 0.615 75 G C -0.523 174.344 174.900 -0.055 0.000 1.280 75 G CA -0.211 44.885 45.100 -0.006 0.000 1.000 75 G HN 0.968 nan 8.290 nan 0.000 0.516 76 S N 0.544 116.263 115.700 0.032 0.000 2.497 76 S HA 0.636 5.107 4.470 0.000 0.000 0.193 76 S C -0.015 174.643 174.600 0.097 0.000 1.360 76 S CA 0.487 58.701 58.200 0.023 0.000 1.204 76 S CB -1.058 62.166 63.200 0.039 0.000 1.171 76 S HN 1.577 nan 8.310 nan 0.000 0.502 77 H N -1.096 117.972 119.070 -0.002 0.000 2.981 77 H HA 0.605 5.161 4.556 0.000 0.000 0.327 77 H C -1.232 174.090 175.328 -0.010 0.000 1.342 77 H CA -1.055 54.997 56.048 0.006 0.000 1.123 77 H CB 0.467 30.246 29.762 0.029 0.000 1.851 77 H HN 0.068 nan 8.280 nan 0.000 0.531 78 Q N 0.780 120.620 119.800 0.067 0.000 2.235 78 Q HA 0.378 4.718 4.340 0.000 0.000 0.256 78 Q C -0.732 175.296 176.000 0.047 0.000 0.951 78 Q CA -0.557 55.214 55.803 -0.053 0.000 0.890 78 Q CB 2.226 30.892 28.738 -0.121 0.000 1.279 78 Q HN 0.744 nan 8.270 nan 0.000 0.444 79 E N 1.136 121.292 120.200 -0.074 0.000 2.227 79 E HA 0.379 4.729 4.350 0.000 0.000 0.268 79 E C -1.190 175.332 176.600 -0.130 0.000 0.907 79 E CA -0.586 55.836 56.400 0.036 0.000 0.786 79 E CB 1.455 31.189 29.700 0.057 0.000 1.191 79 E HN 0.367 nan 8.360 nan 0.000 0.411 80 Y N 1.450 121.867 120.300 0.194 0.000 2.328 80 Y HA 0.375 4.925 4.550 -0.000 0.000 0.337 80 Y C 0.228 176.208 175.900 0.133 0.000 1.008 80 Y CA -0.667 57.531 58.100 0.162 0.000 1.129 80 Y CB 1.055 39.636 38.460 0.203 0.000 1.185 80 Y HN 0.125 nan 8.280 nan 0.000 0.476 81 R N 3.528 124.135 120.500 0.178 0.000 2.621 81 R HA 0.442 4.782 4.340 0.000 0.000 0.292 81 R C -1.051 175.283 176.300 0.057 0.000 0.969 81 R CA -1.121 55.036 56.100 0.095 0.000 0.887 81 R CB 2.228 32.554 30.300 0.043 0.000 1.180 81 R HN 0.721 nan 8.270 nan 0.000 0.450 82 L N 2.139 123.360 121.223 -0.004 0.000 2.485 82 L HA 0.078 4.418 4.340 0.000 0.000 0.275 82 L C 1.354 178.215 176.870 -0.016 0.000 1.207 82 L CA 0.389 55.201 54.840 -0.047 0.000 0.855 82 L CB 0.378 42.327 42.059 -0.184 0.000 1.114 82 L HN 0.733 nan 8.230 nan 0.000 0.485 83 T N -2.336 112.221 114.554 0.005 0.000 2.810 83 T HA 0.135 4.485 4.350 0.000 0.000 0.277 83 T C 0.815 175.528 174.700 0.022 0.000 0.973 83 T CA -0.854 61.255 62.100 0.016 0.000 0.949 83 T CB 0.924 69.809 68.868 0.029 0.000 1.075 83 T HN 0.518 nan 8.240 nan 0.000 0.537 84 D N 0.139 120.556 120.400 0.029 0.000 2.133 84 D HA -0.174 4.466 4.640 0.000 0.000 0.192 84 D C 1.883 178.219 176.300 0.059 0.000 1.001 84 D CA 1.641 55.666 54.000 0.042 0.000 0.844 84 D CB -0.263 40.559 40.800 0.037 0.000 0.944 84 D HN 0.749 nan 8.370 nan 0.000 0.447 85 K N 0.669 121.102 120.400 0.055 0.000 2.063 85 K HA -0.131 4.189 4.320 0.000 0.000 0.208 85 K C 2.132 178.781 176.600 0.083 0.000 1.048 85 K CA 1.787 58.114 56.287 0.065 0.000 0.928 85 K CB -0.349 32.186 32.500 0.058 0.000 0.713 85 K HN 0.139 nan 8.250 nan 0.000 0.442 86 G N 0.479 109.320 108.800 0.069 0.000 2.403 86 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 86 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 86 G C 1.589 176.557 174.900 0.114 0.000 1.154 86 G CA 0.549 45.691 45.100 0.070 0.000 0.784 86 G HN 0.281 nan 8.290 nan 0.000 0.538 87 R N 0.627 121.186 120.500 0.097 0.000 2.148 87 R HA 0.140 4.480 4.340 0.000 0.000 0.227 87 R C 2.622 179.151 176.300 0.382 0.000 1.103 87 R CA 1.257 57.487 56.100 0.218 0.000 0.983 87 R CB -0.324 30.050 30.300 0.123 0.000 0.874 87 R HN 0.248 nan 8.270 nan 0.000 0.451 88 A N 0.152 123.111 122.820 0.233 0.000 2.172 88 A HA -0.037 4.283 4.320 0.000 0.000 0.216 88 A C 1.774 179.484 177.584 0.210 0.000 1.154 88 A CA 0.708 52.861 52.037 0.194 0.000 0.701 88 A CB -0.409 18.663 19.000 0.120 0.000 0.789 88 A HN 0.339 nan 8.150 nan 0.000 0.465 89 L N -1.716 119.673 121.223 0.276 0.000 2.551 89 L HA -0.075 4.265 4.340 0.000 0.000 0.228 89 L C 2.091 179.088 176.870 0.212 0.000 1.153 89 L CA 0.249 55.234 54.840 0.242 0.000 0.851 89 L CB -0.452 41.777 42.059 0.283 0.000 0.959 89 L HN 0.494 nan 8.230 nan 0.000 0.451 90 F N 1.957 121.930 119.950 0.039 0.000 2.095 90 F HA -0.122 4.405 4.527 0.000 0.000 0.298 90 F C -0.388 175.309 175.800 -0.172 0.000 1.104 90 F CA 1.369 59.191 58.000 -0.297 0.000 1.232 90 F CB -1.338 37.431 39.000 -0.386 0.000 0.987 90 F HN 0.070 nan 8.300 nan 0.000 0.475 91 P HA -0.216 nan 4.420 nan 0.000 0.215 91 P C 2.294 179.479 177.300 -0.191 0.000 1.157 91 P CA 1.665 64.658 63.100 -0.178 0.000 0.874 91 P CB -0.173 31.505 31.700 -0.037 0.000 0.790 92 L N -1.214 119.946 121.223 -0.105 0.000 2.012 92 L HA -0.201 4.139 4.340 0.000 0.000 0.210 92 L C 2.227 179.024 176.870 -0.122 0.000 1.073 92 L CA 1.425 56.214 54.840 -0.086 0.000 0.748 92 L CB -0.827 41.214 42.059 -0.030 0.000 0.891 92 L HN -0.057 nan 8.230 nan 0.000 0.431 93 L N -0.706 120.421 121.223 -0.160 0.000 2.012 93 L HA -0.203 4.137 4.340 0.000 0.000 0.210 93 L C 2.374 179.085 176.870 -0.265 0.000 1.073 93 L CA 1.855 56.585 54.840 -0.183 0.000 0.748 93 L CB -0.641 41.296 42.059 -0.204 0.000 0.891 93 L HN 0.057 nan 8.230 nan 0.000 0.431 94 V N 0.107 119.740 119.914 -0.467 0.000 2.332 94 V HA -0.340 3.780 4.120 0.000 0.000 0.248 94 V C 2.806 178.790 176.094 -0.182 0.000 1.055 94 V CA 1.733 63.796 62.300 -0.396 0.000 1.038 94 V CB -1.480 30.016 31.823 -0.546 0.000 0.651 94 V HN 0.634 nan 8.190 nan 0.000 0.450 95 A N -0.055 122.677 122.820 -0.147 0.000 1.883 95 A HA -0.200 4.120 4.320 0.000 0.000 0.217 95 A C 2.181 179.776 177.584 0.018 0.000 1.186 95 A CA 2.124 54.128 52.037 -0.056 0.000 0.624 95 A CB -0.559 18.398 19.000 -0.073 0.000 0.822 95 A HN 0.513 nan 8.150 nan 0.000 0.444 96 I N -1.036 119.529 120.570 -0.008 0.000 2.127 96 I HA -0.292 3.878 4.170 0.000 0.000 0.241 96 I C 2.719 178.888 176.117 0.088 0.000 1.075 96 I CA 1.872 63.208 61.300 0.059 0.000 1.334 96 I CB -0.419 37.583 38.000 0.004 0.000 1.040 96 I HN 0.401 nan 8.210 nan 0.000 0.405 97 R N 0.960 121.463 120.500 0.004 0.000 2.113 97 R HA -0.267 4.073 4.340 0.000 0.000 0.244 97 R C 2.295 178.611 176.300 0.028 0.000 1.142 97 R CA 2.096 58.190 56.100 -0.009 0.000 0.953 97 R CB -0.232 30.032 30.300 -0.060 0.000 0.860 97 R HN 0.468 nan 8.270 nan 0.000 0.438 98 Q N -1.176 118.654 119.800 0.050 0.000 2.079 98 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 98 Q C 1.761 177.879 176.000 0.196 0.000 0.974 98 Q CA 1.530 57.379 55.803 0.077 0.000 0.840 98 Q CB -0.264 28.508 28.738 0.057 0.000 0.898 98 Q HN 0.471 nan 8.270 nan 0.000 0.430 99 W N 1.161 122.516 121.300 0.091 0.000 2.363 99 W HA -0.094 4.566 4.660 0.000 0.000 0.296 99 W C 2.078 178.804 176.519 0.345 0.000 1.212 99 W CA 1.791 59.280 57.345 0.241 0.000 1.260 99 W CB -0.623 28.951 29.460 0.191 0.000 1.131 99 W HN 0.117 nan 8.180 nan 0.000 0.530 100 G N -0.003 108.938 108.800 0.234 0.000 2.421 100 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 100 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 100 G C 1.312 176.370 174.900 0.263 0.000 1.171 100 G CA 1.194 46.367 45.100 0.122 0.000 0.775 100 G HN 0.404 nan 8.290 nan 0.000 0.543 101 E N 0.538 120.791 120.200 0.089 0.000 2.077 101 E HA -0.121 4.229 4.350 0.000 0.000 0.193 101 E C 2.141 178.744 176.600 0.004 0.000 0.989 101 E CA 1.169 57.533 56.400 -0.061 0.000 0.800 101 E CB -0.071 29.535 29.700 -0.157 0.000 0.746 101 E HN 0.284 nan 8.360 nan 0.000 0.452 102 D N -0.610 119.736 120.400 -0.090 0.000 2.144 102 D HA -0.124 4.516 4.640 0.000 0.000 0.200 102 D C 0.939 176.814 176.300 -0.709 0.000 0.978 102 D CA 1.273 55.022 54.000 -0.419 0.000 0.833 102 D CB 0.059 40.538 40.800 -0.535 0.000 0.961 102 D HN 0.301 nan 8.370 nan 0.000 0.470 103 Y N -2.509 117.690 120.300 -0.169 0.000 2.563 103 Y HA 0.271 4.821 4.550 0.000 0.000 0.250 103 Y C 0.787 176.318 175.900 -0.616 0.000 1.126 103 Y CA -0.343 57.501 58.100 -0.426 0.000 1.231 103 Y CB 0.387 38.399 38.460 -0.746 0.000 1.288 103 Y HN -0.166 nan 8.280 nan 0.000 0.537 104 F N -1.338 118.505 119.950 -0.179 0.000 2.706 104 F HA 0.352 4.879 4.527 0.000 0.000 0.313 104 F C -0.439 175.037 175.800 -0.541 0.000 1.096 104 F CA -0.369 57.405 58.000 -0.376 0.000 1.219 104 F CB 0.516 39.212 39.000 -0.506 0.000 1.051 104 F HN -0.259 nan 8.300 nan 0.000 0.568 105 F N 0.235 120.184 119.950 -0.002 0.000 2.520 105 F HA 0.659 5.186 4.527 0.000 0.000 0.322 105 F C 0.488 176.280 175.800 -0.014 0.000 1.103 105 F CA -1.657 56.356 58.000 0.021 0.000 0.926 105 F CB 0.934 39.984 39.000 0.084 0.000 1.154 105 F HN -0.189 nan 8.300 nan 0.000 0.453 106 A N 3.702 126.608 122.820 0.144 0.000 2.520 106 A HA 0.236 4.556 4.320 0.000 0.000 0.235 106 A C -1.720 175.922 177.584 0.097 0.000 1.065 106 A CA -0.819 51.267 52.037 0.081 0.000 0.764 106 A CB -0.229 18.808 19.000 0.060 0.000 1.002 106 A HN 0.636 nan 8.150 nan 0.000 0.502 107 P HA -0.128 nan 4.420 nan 0.000 0.222 107 P C 0.920 178.233 177.300 0.022 0.000 1.147 107 P CA 1.337 64.453 63.100 0.027 0.000 0.790 107 P CB 0.089 31.792 31.700 0.004 0.000 0.780 108 D N -0.115 120.304 120.400 0.031 0.000 2.371 108 D HA -0.092 4.548 4.640 0.000 0.000 0.221 108 D C 0.125 176.447 176.300 0.036 0.000 0.986 108 D CA 0.495 54.509 54.000 0.024 0.000 0.899 108 D CB 0.070 40.884 40.800 0.022 0.000 0.902 108 D HN 0.216 nan 8.370 nan 0.000 0.530 109 E N 0.306 120.553 120.200 0.078 0.000 2.216 109 E HA 0.315 4.665 4.350 0.000 0.000 0.279 109 E C -0.594 176.018 176.600 0.019 0.000 0.997 109 E CA -0.512 55.959 56.400 0.119 0.000 0.817 109 E CB 1.758 31.643 29.700 0.309 0.000 1.096 109 E HN 0.011 nan 8.360 nan 0.000 0.393 110 S N 1.622 117.301 115.700 -0.035 0.000 2.651 110 S HA 0.527 4.997 4.470 0.000 0.000 0.291 110 S C -0.649 173.823 174.600 -0.212 0.000 1.141 110 S CA -0.826 57.251 58.200 -0.205 0.000 1.027 110 S CB 0.780 63.895 63.200 -0.141 0.000 1.043 110 S HN 0.594 nan 8.310 nan 0.000 0.530 111 H N -2.688 116.229 119.070 -0.255 0.000 2.981 111 H HA 0.599 5.155 4.556 0.000 0.000 0.327 111 H C -0.558 174.663 175.328 -0.177 0.000 1.342 111 H CA -1.272 54.616 56.048 -0.266 0.000 1.123 111 H CB -0.302 29.079 29.762 -0.635 0.000 1.851 111 H HN 0.472 nan 8.280 nan 0.000 0.531 112 V N -0.554 119.410 119.914 0.084 0.000 3.139 112 V HA 0.411 4.532 4.120 0.000 0.000 0.307 112 V C 0.125 176.295 176.094 0.127 0.000 1.095 112 V CA -0.464 61.873 62.300 0.062 0.000 1.160 112 V CB 0.362 32.221 31.823 0.061 0.000 1.003 112 V HN 0.831 nan 8.190 nan 0.000 0.489 113 R N 1.860 122.392 120.500 0.052 0.000 2.686 113 R HA 0.649 4.989 4.340 0.000 0.000 0.286 113 R C -1.214 175.111 176.300 0.042 0.000 0.969 113 R CA -0.985 55.147 56.100 0.053 0.000 0.898 113 R CB 1.981 32.285 30.300 0.007 0.000 1.183 113 R HN 0.778 nan 8.270 nan 0.000 0.456 114 L N 4.155 125.401 121.223 0.039 0.000 2.313 114 L HA 0.358 4.698 4.340 0.000 0.000 0.282 114 L C -0.587 176.308 176.870 0.042 0.000 1.092 114 L CA -0.104 54.764 54.840 0.047 0.000 0.831 114 L CB 1.195 43.276 42.059 0.035 0.000 1.159 114 L HN 0.487 nan 8.230 nan 0.000 0.442 115 V N 1.456 121.399 119.914 0.048 0.000 3.001 115 V HA 0.610 4.730 4.120 0.000 0.000 0.314 115 V C -0.229 175.892 176.094 0.045 0.000 1.099 115 V CA -1.006 61.316 62.300 0.037 0.000 0.989 115 V CB 1.717 33.553 31.823 0.022 0.000 1.040 115 V HN 0.756 nan 8.190 nan 0.000 0.434 116 E N 1.812 122.034 120.200 0.036 0.000 2.376 116 E HA 0.200 4.550 4.350 0.000 0.000 0.266 116 E C 0.654 177.268 176.600 0.024 0.000 1.009 116 E CA -0.114 56.306 56.400 0.032 0.000 0.902 116 E CB 1.087 30.802 29.700 0.026 0.000 0.972 116 E HN 0.553 nan 8.360 nan 0.000 0.439 117 R N 2.143 122.655 120.500 0.021 0.000 2.096 117 R HA -0.180 4.160 4.340 0.000 0.000 0.235 117 R C 1.720 178.026 176.300 0.011 0.000 1.127 117 R CA 1.680 57.789 56.100 0.015 0.000 0.968 117 R CB -0.101 30.205 30.300 0.011 0.000 0.861 117 R HN 0.591 nan 8.270 nan 0.000 0.440 118 D N 0.153 120.559 120.400 0.011 0.000 2.075 118 D HA -0.135 4.505 4.640 0.000 0.000 0.196 118 D C 1.845 178.150 176.300 0.008 0.000 0.985 118 D CA 2.244 56.249 54.000 0.008 0.000 0.834 118 D CB -0.089 40.716 40.800 0.008 0.000 0.987 118 D HN 0.158 nan 8.370 nan 0.000 0.452 119 S N -1.039 114.666 115.700 0.009 0.000 2.483 119 S HA 0.285 4.755 4.470 0.000 0.000 0.221 119 S C 1.357 175.960 174.600 0.006 0.000 1.030 119 S CA 0.103 58.307 58.200 0.007 0.000 0.925 119 S CB -0.325 62.880 63.200 0.007 0.000 0.795 119 S HN 0.331 nan 8.310 nan 0.000 0.511 120 G N 1.617 110.422 108.800 0.009 0.000 2.398 120 G HA2 0.448 4.408 3.960 0.000 0.000 0.246 120 G HA3 0.448 4.408 3.960 0.000 0.000 0.246 120 G C -0.809 174.094 174.900 0.005 0.000 1.289 120 G CA -0.162 44.944 45.100 0.010 0.000 0.869 120 G HN 0.376 nan 8.290 nan 0.000 0.543 121 Q N -0.173 119.628 119.800 0.002 0.000 2.476 121 Q HA -0.110 4.230 4.340 0.000 0.000 0.256 121 Q C -2.576 173.429 176.000 0.008 0.000 1.269 121 Q CA 0.053 55.858 55.803 0.003 0.000 0.627 121 Q CB -1.465 27.275 28.738 0.004 0.000 0.751 121 Q HN 0.517 nan 8.270 nan 0.000 0.317 122 P HA 0.063 nan 4.420 nan 0.000 0.266 122 P C 0.057 177.365 177.300 0.014 0.000 1.195 122 P CA -0.328 62.777 63.100 0.009 0.000 0.768 122 P CB 0.594 32.295 31.700 0.001 0.000 0.838 123 V N 6.280 126.206 119.914 0.021 0.000 2.585 123 V HA 0.052 4.172 4.120 0.000 0.000 0.296 123 V C -1.657 174.443 176.094 0.009 0.000 1.035 123 V CA -0.917 61.396 62.300 0.023 0.000 1.084 123 V CB -0.255 31.589 31.823 0.035 0.000 0.953 123 V HN 0.615 nan 8.190 nan 0.000 0.483 124 P HA 0.051 nan 4.420 nan 0.000 0.266 124 P C 0.012 177.312 177.300 -0.000 0.000 1.193 124 P CA -0.197 62.907 63.100 0.006 0.000 0.770 124 P CB 0.325 32.031 31.700 0.009 0.000 0.836 125 R N 2.986 123.487 120.500 0.002 0.000 2.585 125 R HA 0.059 4.399 4.340 0.000 0.000 0.275 125 R C -0.034 176.267 176.300 0.001 0.000 1.018 125 R CA -0.179 55.923 56.100 0.004 0.000 1.072 125 R CB -0.131 30.177 30.300 0.014 0.000 0.953 125 R HN 0.449 nan 8.270 nan 0.000 0.419 126 L N 2.580 123.799 121.223 -0.007 0.000 2.476 126 L HA 0.048 4.388 4.340 0.000 0.000 0.264 126 L C -0.217 176.654 176.870 0.003 0.000 1.224 126 L CA 0.380 55.213 54.840 -0.012 0.000 0.821 126 L CB 0.686 42.726 42.059 -0.032 0.000 1.101 126 L HN 0.736 nan 8.230 nan 0.000 0.488 127 Q N 1.492 121.293 119.800 0.000 0.000 2.280 127 Q HA 0.315 4.655 4.340 0.000 0.000 0.259 127 Q C -1.601 174.399 176.000 0.000 0.000 0.964 127 Q CA -0.531 55.275 55.803 0.005 0.000 0.844 127 Q CB 1.846 30.589 28.738 0.008 0.000 1.334 127 Q HN 0.320 nan 8.270 nan 0.000 0.423 128 V N 4.889 124.802 119.914 -0.001 0.000 2.585 128 V HA 0.385 4.505 4.120 0.000 0.000 0.296 128 V C 0.213 176.306 176.094 -0.001 0.000 1.035 128 V CA 0.282 62.579 62.300 -0.005 0.000 1.084 128 V CB 0.498 32.315 31.823 -0.010 0.000 0.953 128 V HN 0.712 nan 8.190 nan 0.000 0.483 129 R N 2.711 123.211 120.500 -0.001 0.000 2.795 129 R HA 0.774 5.114 4.340 0.000 0.000 0.275 129 R C -0.266 176.034 176.300 0.000 0.000 0.981 129 R CA -0.644 55.457 56.100 0.001 0.000 0.917 129 R CB 2.056 32.358 30.300 0.003 0.000 1.202 129 R HN 0.785 nan 8.270 nan 0.000 0.469 130 A N 0.565 123.386 122.820 0.001 0.000 2.310 130 A HA 0.384 4.704 4.320 0.000 0.000 0.260 130 A C 1.409 178.994 177.584 0.002 0.000 1.112 130 A CA 0.221 52.259 52.037 0.001 0.000 0.804 130 A CB -0.192 18.808 19.000 0.001 0.000 1.081 130 A HN 0.888 nan 8.150 nan 0.000 0.499 131 G N 0.053 108.854 108.800 0.001 0.000 2.469 131 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 131 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 131 G C 0.838 175.739 174.900 0.003 0.000 1.136 131 G CA 1.472 46.574 45.100 0.002 0.000 0.759 131 G HN 0.909 nan 8.290 nan 0.000 0.562 132 D N -0.305 120.097 120.400 0.003 0.000 2.363 132 D HA 0.187 4.827 4.640 0.000 0.000 0.226 132 D C 1.744 178.047 176.300 0.004 0.000 1.020 132 D CA 0.950 54.952 54.000 0.003 0.000 0.892 132 D CB -0.525 40.277 40.800 0.003 0.000 0.900 132 D HN 0.584 nan 8.370 nan 0.000 0.531 133 G N 0.164 108.966 108.800 0.004 0.000 2.195 133 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 133 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 133 G C 0.366 175.269 174.900 0.005 0.000 0.984 133 G CA 0.417 45.520 45.100 0.005 0.000 0.633 133 G HN 0.833 nan 8.290 nan 0.000 0.525 134 S N 0.797 116.499 115.700 0.004 0.000 2.584 134 S HA 0.646 5.116 4.470 0.000 0.000 0.273 134 S C -2.179 172.424 174.600 0.004 0.000 1.311 134 S CA -1.235 56.968 58.200 0.004 0.000 1.034 134 S CB 1.874 65.077 63.200 0.004 0.000 0.939 134 S HN 0.142 nan 8.310 nan 0.000 0.513 135 P HA 0.219 nan 4.420 nan 0.000 0.265 135 P C -0.984 176.319 177.300 0.005 0.000 1.193 135 P CA -0.219 62.885 63.100 0.006 0.000 0.765 135 P CB 0.247 31.952 31.700 0.009 0.000 0.823 136 L N 3.271 124.496 121.223 0.004 0.000 2.376 136 L HA 0.671 5.011 4.340 0.000 0.000 0.275 136 L C -0.478 176.392 176.870 0.001 0.000 0.987 136 L CA -0.815 54.026 54.840 0.001 0.000 0.828 136 L CB 1.235 43.293 42.059 -0.002 0.000 1.249 136 L HN 0.376 nan 8.230 nan 0.000 0.409 137 A N 3.733 126.553 122.820 0.001 0.000 2.322 137 A HA 0.628 4.948 4.320 0.000 0.000 0.269 137 A C 1.350 178.931 177.584 -0.005 0.000 1.094 137 A CA 0.223 52.261 52.037 0.001 0.000 0.807 137 A CB 0.658 19.660 19.000 0.004 0.000 1.047 137 A HN 1.209 nan 8.150 nan 0.000 0.487 138 A N 1.004 123.819 122.820 -0.009 0.000 1.927 138 A HA -0.206 4.114 4.320 0.000 0.000 0.220 138 A C 1.798 179.374 177.584 -0.014 0.000 1.185 138 A CA 2.006 54.033 52.037 -0.016 0.000 0.639 138 A CB -0.578 18.409 19.000 -0.021 0.000 0.820 138 A HN 0.921 nan 8.150 nan 0.000 0.451 139 E N -0.310 119.884 120.200 -0.009 0.000 2.347 139 E HA -0.156 4.194 4.350 0.000 0.000 0.196 139 E C -0.018 176.578 176.600 -0.007 0.000 1.008 139 E CA 1.135 57.530 56.400 -0.008 0.000 0.852 139 E CB -0.424 29.273 29.700 -0.006 0.000 0.783 139 E HN 0.528 nan 8.360 nan 0.000 0.505 140 D N 1.722 122.118 120.400 -0.006 0.000 2.325 140 D HA 0.039 4.679 4.640 0.000 0.000 0.225 140 D C 0.390 176.686 176.300 -0.007 0.000 1.096 140 D CA 0.495 54.492 54.000 -0.005 0.000 0.844 140 D CB 0.457 41.256 40.800 -0.003 0.000 0.925 140 D HN 0.322 nan 8.370 nan 0.000 0.513 141 T N -1.948 112.600 114.554 -0.010 0.000 2.907 141 T HA 0.778 5.128 4.350 0.000 0.000 0.290 141 T C -0.100 174.592 174.700 -0.013 0.000 1.066 141 T CA -1.026 61.067 62.100 -0.012 0.000 1.012 141 T CB 2.965 71.824 68.868 -0.015 0.000 1.184 141 T HN 0.160 nan 8.240 nan 0.000 0.522 142 R N -0.724 119.768 120.500 -0.013 0.000 2.752 142 R HA 0.728 5.068 4.340 0.000 0.000 0.271 142 R C -1.997 174.294 176.300 -0.015 0.000 1.026 142 R CA -1.134 54.957 56.100 -0.014 0.000 0.901 142 R CB 1.230 31.523 30.300 -0.011 0.000 1.243 142 R HN 0.448 nan 8.270 nan 0.000 0.463 143 V N 1.305 121.209 119.914 -0.017 0.000 2.394 143 V HA 0.450 4.570 4.120 0.000 0.000 0.282 143 V C -0.417 175.669 176.094 -0.014 0.000 1.031 143 V CA -0.372 61.917 62.300 -0.017 0.000 0.881 143 V CB 1.348 33.158 31.823 -0.021 0.000 0.982 143 V HN 0.758 nan 8.190 nan 0.000 0.451 144 S N 4.260 119.952 115.700 -0.012 0.000 2.502 144 S HA 0.464 4.934 4.470 0.000 0.000 0.304 144 S C 0.572 175.167 174.600 -0.008 0.000 1.097 144 S CA -0.841 57.353 58.200 -0.009 0.000 1.045 144 S CB 1.090 64.285 63.200 -0.008 0.000 1.019 144 S HN 0.714 nan 8.310 nan 0.000 0.481 145 R N 2.622 123.118 120.500 -0.007 0.000 2.391 145 R HA 0.119 4.459 4.340 0.000 0.000 0.225 145 R C -0.036 176.262 176.300 -0.004 0.000 1.079 145 R CA -0.049 56.048 56.100 -0.006 0.000 1.147 145 R CB -0.692 29.605 30.300 -0.005 0.000 1.103 145 R HN 0.680 nan 8.270 nan 0.000 0.499 146 D N 0.000 120.397 120.400 -0.004 0.000 6.856 146 D HA 0.000 4.640 4.640 0.000 0.000 0.175 146 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 146 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 146 D HN 0.000 nan 8.370 nan 0.000 0.683