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 1kn0_1_A DATA FIRST_RESID 25 DATA SEQUENCE CFGQCQYTAE EYQAIQKALR QRLGPEYISS RMAGGGQKVC YIEGHRVINL DATA SEQUENCE ANEMFGYNGW AHSITQQNVD FVDLNNGKFY VGVCAFVRVQ LKDGSYHEDV DATA SEQUENCE GYGVSEGLKS KALSLEKARK EAVTDGLKRA LRSFGNALGN CILDKDYLRS DATA SEQUENCE LNKLPRQLPL EVDLTKAKRQ DLEPSVEEAR YNSC 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 175.005 174.990 0.025 0.000 1.270 25 C CA 0.000 59.030 59.018 0.020 0.000 1.963 25 C CB 0.000 27.765 27.740 0.042 0.000 2.134 26 F N 2.052 121.961 119.950 -0.068 0.000 2.467 26 F HA 0.534 5.061 4.527 -0.000 0.000 0.362 26 F C 1.438 177.204 175.800 -0.057 0.000 1.090 26 F CA 2.308 60.263 58.000 -0.075 0.000 1.202 26 F CB 0.909 39.865 39.000 -0.074 0.000 1.113 26 F HN 1.743 nan 8.300 nan 0.000 0.541 27 G N 3.733 112.244 108.800 -0.481 0.000 2.258 27 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.233 27 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.233 27 G C 0.984 175.786 174.900 -0.163 0.000 1.006 27 G CA 0.369 45.318 45.100 -0.251 0.000 0.620 27 G HN 0.530 nan 8.290 nan 0.000 0.511 28 Q N 0.016 119.731 119.800 -0.142 0.000 2.141 28 Q HA 0.191 4.531 4.340 -0.000 0.000 0.194 28 Q C 1.855 177.774 176.000 -0.136 0.000 0.975 28 Q CA 0.980 56.723 55.803 -0.100 0.000 0.834 28 Q CB -0.659 28.044 28.738 -0.058 0.000 0.916 28 Q HN 0.626 nan 8.270 nan 0.000 0.484 29 C N 3.175 122.374 119.300 -0.167 0.000 2.348 29 C HA -0.077 4.383 4.460 -0.000 0.000 0.391 29 C C 0.670 175.520 174.990 -0.234 0.000 1.463 29 C CA 0.364 59.264 59.018 -0.196 0.000 1.550 29 C CB -0.899 26.695 27.740 -0.243 0.000 2.539 29 C HN 0.332 nan 8.230 nan 0.000 0.588 30 Q N 1.166 120.859 119.800 -0.178 0.000 2.333 30 Q HA 0.372 4.712 4.340 -0.000 0.000 0.267 30 Q C -0.980 174.948 176.000 -0.121 0.000 1.012 30 Q CA -0.509 55.217 55.803 -0.127 0.000 0.824 30 Q CB 1.484 30.190 28.738 -0.052 0.000 1.290 30 Q HN 0.689 nan 8.270 nan 0.000 0.449 31 Y N 1.219 121.510 120.300 -0.014 0.000 2.597 31 Y HA -0.039 4.511 4.550 -0.000 0.000 0.336 31 Y C 1.293 177.217 175.900 0.040 0.000 1.216 31 Y CA 0.399 58.517 58.100 0.031 0.000 1.463 31 Y CB 0.587 39.101 38.460 0.089 0.000 1.303 31 Y HN 0.499 nan 8.280 nan 0.000 0.576 32 T N -0.741 113.944 114.554 0.218 0.000 2.913 32 T HA 0.468 4.818 4.350 -0.000 0.000 0.287 32 T C 1.213 176.026 174.700 0.189 0.000 1.008 32 T CA -0.457 61.730 62.100 0.145 0.000 1.067 32 T CB 1.570 70.499 68.868 0.100 0.000 0.996 32 T HN 0.787 nan 8.240 nan 0.000 0.513 33 A N 1.681 124.585 122.820 0.141 0.000 1.927 33 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 33 A C 2.121 179.807 177.584 0.170 0.000 1.185 33 A CA 2.202 54.340 52.037 0.169 0.000 0.639 33 A CB -1.136 17.928 19.000 0.107 0.000 0.820 33 A HN 0.968 nan 8.150 nan 0.000 0.451 34 E N -0.486 119.782 120.200 0.113 0.000 2.038 34 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 34 E C 2.039 178.680 176.600 0.069 0.000 1.000 34 E CA 1.525 57.970 56.400 0.075 0.000 0.803 34 E CB -0.267 29.469 29.700 0.059 0.000 0.750 34 E HN 0.819 nan 8.360 nan 0.000 0.448 35 E N -0.442 119.829 120.200 0.118 0.000 2.047 35 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 35 E C 2.012 178.643 176.600 0.052 0.000 0.987 35 E CA 0.906 57.382 56.400 0.127 0.000 0.799 35 E CB -0.190 29.666 29.700 0.261 0.000 0.752 35 E HN 0.344 nan 8.360 nan 0.000 0.449 36 Y N 1.610 121.926 120.300 0.026 0.000 2.053 36 Y HA -0.326 4.224 4.550 -0.000 0.000 0.277 36 Y C 2.323 178.178 175.900 -0.075 0.000 1.159 36 Y CA 2.474 60.520 58.100 -0.091 0.000 1.125 36 Y CB -0.700 37.741 38.460 -0.030 0.000 0.969 36 Y HN 0.079 nan 8.280 nan 0.000 0.492 37 Q N -0.041 119.523 119.800 -0.394 0.000 2.061 37 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 37 Q C 2.406 178.202 176.000 -0.339 0.000 0.984 37 Q CA 1.838 57.379 55.803 -0.436 0.000 0.846 37 Q CB -0.443 28.235 28.738 -0.100 0.000 0.902 37 Q HN 0.654 nan 8.270 nan 0.000 0.421 38 A N 0.639 123.338 122.820 -0.201 0.000 1.877 38 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 38 A C 1.977 179.442 177.584 -0.199 0.000 1.186 38 A CA 1.450 53.396 52.037 -0.152 0.000 0.620 38 A CB -0.709 18.241 19.000 -0.083 0.000 0.822 38 A HN 0.466 nan 8.150 nan 0.000 0.443 39 I N -0.800 119.630 120.570 -0.233 0.000 2.252 39 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 39 I C 2.760 178.713 176.117 -0.274 0.000 1.102 39 I CA 1.743 62.896 61.300 -0.244 0.000 1.385 39 I CB -0.283 37.582 38.000 -0.225 0.000 1.064 39 I HN 0.447 nan 8.210 nan 0.000 0.414 40 Q N 1.626 121.181 119.800 -0.409 0.000 2.135 40 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 40 Q C 1.986 177.850 176.000 -0.228 0.000 0.981 40 Q CA 1.845 57.429 55.803 -0.365 0.000 0.856 40 Q CB -0.036 28.302 28.738 -0.667 0.000 0.902 40 Q HN 0.369 nan 8.270 nan 0.000 0.425 41 K N -0.446 119.820 120.400 -0.224 0.000 1.991 41 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 41 K C 2.173 178.694 176.600 -0.132 0.000 1.045 41 K CA 0.957 57.155 56.287 -0.148 0.000 0.937 41 K CB -0.403 32.020 32.500 -0.128 0.000 0.720 41 K HN 0.258 nan 8.250 nan 0.000 0.438 42 A N 1.943 124.674 122.820 -0.148 0.000 1.903 42 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 42 A C 2.166 179.657 177.584 -0.155 0.000 1.191 42 A CA 1.576 53.525 52.037 -0.146 0.000 0.638 42 A CB -0.967 17.932 19.000 -0.169 0.000 0.823 42 A HN 0.214 nan 8.150 nan 0.000 0.451 43 L N -1.290 119.835 121.223 -0.163 0.000 2.261 43 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 43 L C 2.805 179.606 176.870 -0.114 0.000 1.114 43 L CA 1.194 55.949 54.840 -0.141 0.000 0.777 43 L CB -0.408 41.597 42.059 -0.090 0.000 0.910 43 L HN 0.395 nan 8.230 nan 0.000 0.440 44 R N -0.333 120.105 120.500 -0.103 0.000 2.092 44 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 44 R C 0.753 176.996 176.300 -0.096 0.000 1.119 44 R CA 0.324 56.371 56.100 -0.088 0.000 0.970 44 R CB -0.172 30.085 30.300 -0.072 0.000 0.864 44 R HN 0.468 nan 8.270 nan 0.000 0.440 45 Q N 0.839 120.580 119.800 -0.098 0.000 2.379 45 Q HA -0.087 4.253 4.340 -0.000 0.000 0.320 45 Q C -0.182 175.750 176.000 -0.114 0.000 1.153 45 Q CA 0.878 56.628 55.803 -0.088 0.000 0.993 45 Q CB 0.369 29.055 28.738 -0.088 0.000 1.265 45 Q HN 0.121 nan 8.270 nan 0.000 0.423 46 R N 1.040 121.491 120.500 -0.081 0.000 2.604 46 R HA 0.380 4.720 4.340 -0.000 0.000 0.287 46 R C -0.690 175.588 176.300 -0.035 0.000 0.970 46 R CA -1.012 55.015 56.100 -0.122 0.000 0.946 46 R CB 0.883 31.157 30.300 -0.042 0.000 1.127 46 R HN 0.398 nan 8.270 nan 0.000 0.473 47 L N 1.726 122.912 121.223 -0.061 0.000 2.397 47 L HA 0.212 4.552 4.340 -0.000 0.000 0.271 47 L C 1.319 178.367 176.870 0.297 0.000 1.148 47 L CA 0.438 55.327 54.840 0.082 0.000 0.825 47 L CB 0.508 42.551 42.059 -0.027 0.000 1.117 47 L HN 0.753 nan 8.230 nan 0.000 0.456 48 G N 3.335 112.334 108.800 0.332 0.000 2.651 48 G HA2 0.316 4.276 3.960 -0.000 0.000 0.260 48 G HA3 0.316 4.276 3.960 -0.000 0.000 0.260 48 G C -1.904 173.096 174.900 0.168 0.000 1.216 48 G CA -0.804 44.419 45.100 0.205 0.000 0.913 48 G HN 0.553 nan 8.290 nan 0.000 0.535 49 P HA 0.044 nan 4.420 nan 0.000 0.234 49 P C 0.986 178.262 177.300 -0.041 0.000 1.167 49 P CA 0.713 63.812 63.100 -0.001 0.000 0.763 49 P CB 0.293 31.970 31.700 -0.037 0.000 0.835 50 E N -2.204 117.937 120.200 -0.098 0.000 2.418 50 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 50 E C 0.923 177.323 176.600 -0.333 0.000 1.026 50 E CA 0.960 57.216 56.400 -0.240 0.000 0.862 50 E CB -0.603 28.881 29.700 -0.360 0.000 0.799 50 E HN 0.472 nan 8.360 nan 0.000 0.518 51 Y N -0.244 120.032 120.300 -0.041 0.000 2.522 51 Y HA 0.119 4.669 4.550 -0.000 0.000 0.277 51 Y C 0.748 176.592 175.900 -0.093 0.000 1.104 51 Y CA -0.510 57.552 58.100 -0.063 0.000 1.260 51 Y CB 0.554 38.986 38.460 -0.046 0.000 1.151 51 Y HN -0.066 nan 8.280 nan 0.000 0.539 52 I N 0.100 120.707 120.570 0.062 0.000 2.823 52 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 52 I C 0.430 176.440 176.117 -0.178 0.000 1.091 52 I CA 0.135 61.405 61.300 -0.050 0.000 1.365 52 I CB 0.792 38.786 38.000 -0.010 0.000 1.427 52 I HN -0.045 nan 8.210 nan 0.000 0.583 53 S N 1.915 117.396 115.700 -0.365 0.000 2.794 53 S HA 0.789 5.259 4.470 -0.000 0.000 0.299 53 S C -0.717 173.630 174.600 -0.421 0.000 1.179 53 S CA -0.673 57.247 58.200 -0.466 0.000 0.838 53 S CB 2.255 64.971 63.200 -0.808 0.000 1.206 53 S HN 0.831 nan 8.310 nan 0.000 0.523 54 S N 0.065 115.649 115.700 -0.194 0.000 2.550 54 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 54 S C -1.395 173.347 174.600 0.237 0.000 1.145 54 S CA -1.033 57.206 58.200 0.066 0.000 0.852 54 S CB 1.785 65.001 63.200 0.028 0.000 1.119 54 S HN 0.670 nan 8.310 nan 0.000 0.465 55 R N -0.101 120.550 120.500 0.252 0.000 2.867 55 R HA 0.621 4.961 4.340 -0.000 0.000 0.268 55 R C -1.360 175.001 176.300 0.102 0.000 1.014 55 R CA -0.967 55.237 56.100 0.174 0.000 0.946 55 R CB 1.457 31.842 30.300 0.142 0.000 1.208 55 R HN 0.588 nan 8.270 nan 0.000 0.477 56 M N 2.158 121.799 119.600 0.069 0.000 2.111 56 M HA 0.393 4.873 4.480 -0.000 0.000 0.351 56 M C -0.784 175.541 176.300 0.041 0.000 1.214 56 M CA -0.857 54.472 55.300 0.049 0.000 1.120 56 M CB 1.034 33.657 32.600 0.038 0.000 1.443 56 M HN 0.724 nan 8.290 nan 0.000 0.429 57 A N 3.797 126.641 122.820 0.041 0.000 2.567 57 A HA 0.414 4.734 4.320 -0.000 0.000 0.240 57 A C 0.927 178.529 177.584 0.029 0.000 1.053 57 A CA 0.256 52.313 52.037 0.034 0.000 0.755 57 A CB -0.505 18.515 19.000 0.033 0.000 0.978 57 A HN 1.047 nan 8.150 nan 0.000 0.507 58 G N 1.447 110.264 108.800 0.029 0.000 2.298 58 G HA2 0.479 4.439 3.960 -0.000 0.000 0.284 58 G HA3 0.479 4.439 3.960 -0.000 0.000 0.284 58 G C 1.332 176.248 174.900 0.027 0.000 1.013 58 G CA 0.511 45.628 45.100 0.029 0.000 1.365 58 G HN 2.341 nan 8.290 nan 0.000 0.415 59 G N 1.662 110.477 108.800 0.024 0.000 2.363 59 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.238 59 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.238 59 G C 1.136 176.048 174.900 0.020 0.000 1.062 59 G CA 0.526 45.638 45.100 0.021 0.000 0.629 59 G HN 1.559 nan 8.290 nan 0.000 0.514 60 G N -0.238 108.575 108.800 0.021 0.000 2.570 60 G HA2 0.521 4.481 3.960 -0.000 0.000 0.276 60 G HA3 0.521 4.481 3.960 -0.000 0.000 0.276 60 G C 0.439 175.353 174.900 0.022 0.000 1.346 60 G CA 0.723 45.835 45.100 0.021 0.000 1.034 60 G HN 0.628 nan 8.290 nan 0.000 0.512 61 Q N -0.833 118.981 119.800 0.023 0.000 2.500 61 Q HA 0.336 4.676 4.340 -0.000 0.000 0.173 61 Q C 0.509 176.528 176.000 0.031 0.000 1.079 61 Q CA -0.402 55.415 55.803 0.023 0.000 0.960 61 Q CB 0.205 28.954 28.738 0.019 0.000 2.832 61 Q HN 0.535 nan 8.270 nan 0.000 0.476 62 K N 0.737 121.155 120.400 0.031 0.000 2.312 62 K HA 0.301 4.621 4.320 -0.000 0.000 0.287 62 K C -1.390 175.243 176.600 0.054 0.000 1.062 62 K CA -0.183 56.129 56.287 0.041 0.000 0.934 62 K CB 0.366 32.882 32.500 0.028 0.000 1.027 62 K HN 0.270 nan 8.250 nan 0.000 0.478 63 V N 5.477 125.440 119.914 0.083 0.000 2.370 63 V HA 0.192 4.312 4.120 -0.000 0.000 0.283 63 V C -0.100 176.094 176.094 0.168 0.000 1.023 63 V CA -0.954 61.411 62.300 0.109 0.000 0.857 63 V CB 1.030 32.917 31.823 0.107 0.000 0.985 63 V HN 0.894 nan 8.190 nan 0.000 0.443 64 C N 6.045 125.423 119.300 0.129 0.000 2.463 64 C HA 0.794 5.254 4.460 -0.000 0.000 0.380 64 C C -0.154 174.952 174.990 0.193 0.000 1.264 64 C CA -0.582 58.496 59.018 0.100 0.000 2.161 64 C CB -0.471 27.297 27.740 0.048 0.000 2.515 64 C HN 0.938 nan 8.230 nan 0.000 0.565 65 Y N -0.266 120.063 120.300 0.049 0.000 2.689 65 Y HA 0.779 5.329 4.550 -0.000 0.000 0.333 65 Y C -1.381 174.547 175.900 0.047 0.000 1.208 65 Y CA -1.650 56.476 58.100 0.044 0.000 1.055 65 Y CB 0.486 38.967 38.460 0.036 0.000 1.304 65 Y HN 0.503 nan 8.280 nan 0.000 0.455 66 I N 2.476 123.145 120.570 0.164 0.000 2.377 66 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 66 I C -0.346 175.900 176.117 0.215 0.000 0.987 66 I CA -0.859 60.477 61.300 0.060 0.000 1.185 66 I CB 1.675 39.697 38.000 0.036 0.000 1.341 66 I HN 0.634 nan 8.210 nan 0.000 0.455 67 E N 3.453 123.725 120.200 0.120 0.000 2.418 67 E HA 0.051 4.401 4.350 -0.000 0.000 0.261 67 E C 1.076 177.712 176.600 0.059 0.000 1.070 67 E CA 0.154 56.675 56.400 0.201 0.000 0.931 67 E CB 0.973 30.768 29.700 0.158 0.000 0.954 67 E HN 0.849 nan 8.360 nan 0.000 0.439 68 G N 2.425 111.308 108.800 0.139 0.000 2.514 68 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 68 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 68 G C 1.250 176.193 174.900 0.071 0.000 1.198 68 G CA 1.277 46.441 45.100 0.106 0.000 0.780 68 G HN 0.842 nan 8.290 nan 0.000 0.565 69 H N 0.612 119.738 119.070 0.093 0.000 2.492 69 H HA 0.010 4.565 4.556 -0.000 0.000 0.296 69 H C 2.266 177.650 175.328 0.092 0.000 1.095 69 H CA 1.301 57.403 56.048 0.090 0.000 1.281 69 H CB -0.295 29.515 29.762 0.081 0.000 1.374 69 H HN 0.252 nan 8.280 nan 0.000 0.545 70 R N 0.740 120.973 120.500 -0.445 0.000 2.057 70 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 70 R C 2.789 179.042 176.300 -0.079 0.000 1.136 70 R CA 1.136 57.109 56.100 -0.212 0.000 0.952 70 R CB -0.739 29.473 30.300 -0.146 0.000 0.848 70 R HN 0.272 nan 8.270 nan 0.000 0.430 71 V N 1.939 121.799 119.914 -0.091 0.000 2.332 71 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 71 V C 2.491 178.504 176.094 -0.136 0.000 1.055 71 V CA 1.657 63.886 62.300 -0.117 0.000 1.038 71 V CB -0.507 31.268 31.823 -0.080 0.000 0.651 71 V HN 0.216 nan 8.190 nan 0.000 0.450 72 I N 0.302 120.847 120.570 -0.041 0.000 2.099 72 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 72 I C 2.482 178.621 176.117 0.037 0.000 1.066 72 I CA 1.747 63.068 61.300 0.036 0.000 1.324 72 I CB -0.520 37.591 38.000 0.185 0.000 1.037 72 I HN 0.361 nan 8.210 nan 0.000 0.401 73 N N 0.746 119.486 118.700 0.066 0.000 2.149 73 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 73 N C 1.953 177.460 175.510 -0.006 0.000 1.019 73 N CA 1.214 54.310 53.050 0.076 0.000 0.857 73 N CB -0.355 38.194 38.487 0.104 0.000 0.997 73 N HN 0.342 nan 8.380 nan 0.000 0.426 74 L N 0.722 121.894 121.223 -0.084 0.000 2.012 74 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 74 L C 2.403 179.102 176.870 -0.286 0.000 1.073 74 L CA 1.317 56.044 54.840 -0.188 0.000 0.748 74 L CB -0.435 41.457 42.059 -0.279 0.000 0.891 74 L HN 0.136 nan 8.230 nan 0.000 0.431 75 A N -0.153 122.446 122.820 -0.370 0.000 1.898 75 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 75 A C 1.975 179.372 177.584 -0.312 0.000 1.181 75 A CA 1.678 53.362 52.037 -0.588 0.000 0.620 75 A CB -0.567 17.686 19.000 -1.244 0.000 0.819 75 A HN 0.451 nan 8.150 nan 0.000 0.442 76 N N -0.056 118.653 118.700 0.016 0.000 2.272 76 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 76 N C 1.486 177.100 175.510 0.175 0.000 1.014 76 N CA 1.265 54.517 53.050 0.338 0.000 0.870 76 N CB -0.171 38.537 38.487 0.369 0.000 0.975 76 N HN 0.470 nan 8.380 nan 0.000 0.433 77 E N 0.379 120.588 120.200 0.014 0.000 2.060 77 E HA 0.068 4.418 4.350 -0.000 0.000 0.189 77 E C 2.035 178.560 176.600 -0.125 0.000 0.974 77 E CA 0.338 56.723 56.400 -0.024 0.000 0.808 77 E CB -0.196 29.478 29.700 -0.044 0.000 0.768 77 E HN 0.229 nan 8.360 nan 0.000 0.453 78 M N -0.419 118.971 119.600 -0.350 0.000 2.149 78 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 78 M C 1.692 177.677 176.300 -0.526 0.000 1.064 78 M CA 1.484 56.405 55.300 -0.632 0.000 1.102 78 M CB -0.551 31.310 32.600 -1.232 0.000 1.369 78 M HN 0.072 nan 8.290 nan 0.000 0.408 79 F N -0.964 118.989 119.950 0.006 0.000 2.752 79 F HA 0.435 4.962 4.527 -0.000 0.000 0.310 79 F C 1.187 177.089 175.800 0.169 0.000 1.097 79 F CA 0.100 58.168 58.000 0.114 0.000 1.238 79 F CB 0.263 39.362 39.000 0.166 0.000 1.061 79 F HN 0.239 nan 8.300 nan 0.000 0.591 80 G N 0.588 109.597 108.800 0.348 0.000 2.697 80 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 80 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 80 G C -0.025 175.047 174.900 0.287 0.000 1.179 80 G CA -0.419 44.825 45.100 0.241 0.000 0.765 80 G HN 0.385 nan 8.290 nan 0.000 0.649 81 Y N 0.435 120.886 120.300 0.251 0.000 2.365 81 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 81 Y C 1.796 177.753 175.900 0.095 0.000 1.162 81 Y CA 1.819 60.043 58.100 0.206 0.000 1.260 81 Y CB -0.047 38.486 38.460 0.122 0.000 0.976 81 Y HN 0.656 nan 8.280 nan 0.000 0.548 82 N N 0.145 118.479 118.700 -0.610 0.000 2.234 82 N HA 0.201 4.941 4.740 -0.000 0.000 0.227 82 N C 1.062 176.565 175.510 -0.012 0.000 1.151 82 N CA 0.387 53.199 53.050 -0.396 0.000 0.865 82 N CB 0.117 38.233 38.487 -0.618 0.000 1.066 82 N HN 0.437 nan 8.380 nan 0.000 0.515 83 G N -0.445 108.445 108.800 0.150 0.000 3.020 83 G HA2 0.131 4.091 3.960 -0.000 0.000 0.217 83 G HA3 0.131 4.091 3.960 -0.000 0.000 0.217 83 G C -0.029 175.105 174.900 0.389 0.000 1.144 83 G CA -0.325 44.944 45.100 0.282 0.000 0.760 83 G HN 0.407 nan 8.290 nan 0.000 0.548 84 W N -1.182 120.252 121.300 0.222 0.000 3.107 84 W HA 0.797 5.457 4.660 -0.000 0.000 0.331 84 W C -1.255 175.390 176.519 0.210 0.000 1.204 84 W CA -1.737 55.698 57.345 0.150 0.000 1.184 84 W CB 1.057 30.489 29.460 -0.046 0.000 1.421 84 W HN 0.210 nan 8.180 nan 0.000 0.544 85 A N 2.195 125.089 122.820 0.123 0.000 2.606 85 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 85 A C -1.904 175.787 177.584 0.177 0.000 1.082 85 A CA -0.732 51.179 52.037 -0.211 0.000 0.685 85 A CB 1.846 20.605 19.000 -0.402 0.000 1.284 85 A HN 1.211 nan 8.150 nan 0.000 0.408 86 H N -1.124 117.899 119.070 -0.079 0.000 3.012 86 H HA 0.862 5.418 4.556 -0.000 0.000 0.367 86 H C -0.662 174.684 175.328 0.030 0.000 1.211 86 H CA -0.155 55.948 56.048 0.092 0.000 1.139 86 H CB 1.937 31.836 29.762 0.229 0.000 1.838 86 H HN 0.957 nan 8.280 nan 0.000 0.550 87 S N 1.966 117.639 115.700 -0.044 0.000 2.627 87 S HA 0.530 5.000 4.470 -0.000 0.000 0.283 87 S C -0.866 173.725 174.600 -0.014 0.000 1.127 87 S CA -1.090 57.034 58.200 -0.127 0.000 0.863 87 S CB 1.333 64.495 63.200 -0.063 0.000 1.121 87 S HN 0.645 nan 8.310 nan 0.000 0.479 88 I N 2.449 123.004 120.570 -0.026 0.000 2.306 88 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 88 I C 1.012 177.161 176.117 0.053 0.000 1.036 88 I CA -0.468 60.858 61.300 0.043 0.000 1.221 88 I CB 1.069 39.083 38.000 0.024 0.000 1.385 88 I HN 0.790 nan 8.210 nan 0.000 0.472 89 T N 4.088 118.701 114.554 0.098 0.000 2.777 89 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 89 T C 0.633 175.374 174.700 0.069 0.000 1.040 89 T CA 1.325 63.467 62.100 0.069 0.000 1.141 89 T CB -0.047 68.871 68.868 0.084 0.000 0.868 89 T HN 0.647 nan 8.240 nan 0.000 0.444 90 Q N -0.263 119.633 119.800 0.160 0.000 2.545 90 Q HA 0.348 4.688 4.340 -0.000 0.000 0.273 90 Q C -2.200 173.953 176.000 0.255 0.000 0.975 90 Q CA -0.655 55.242 55.803 0.158 0.000 0.876 90 Q CB 1.570 30.353 28.738 0.074 0.000 1.472 90 Q HN 0.220 nan 8.270 nan 0.000 0.389 91 Q N 2.838 122.724 119.800 0.144 0.000 2.292 91 Q HA 0.493 4.833 4.340 -0.000 0.000 0.270 91 Q C -1.902 174.139 176.000 0.068 0.000 1.024 91 Q CA -0.543 55.316 55.803 0.094 0.000 0.768 91 Q CB 1.561 30.312 28.738 0.021 0.000 1.250 91 Q HN 0.600 nan 8.270 nan 0.000 0.447 92 N N 2.387 121.133 118.700 0.076 0.000 2.342 92 N HA 0.354 5.094 4.740 -0.000 0.000 0.293 92 N C -1.553 173.944 175.510 -0.021 0.000 1.026 92 N CA -0.474 52.607 53.050 0.052 0.000 0.857 92 N CB 1.973 40.532 38.487 0.121 0.000 1.256 92 N HN 0.351 nan 8.380 nan 0.000 0.484 93 V N 3.867 123.756 119.914 -0.042 0.000 2.387 93 V HA 0.057 4.177 4.120 -0.000 0.000 0.260 93 V C 0.654 176.715 176.094 -0.056 0.000 1.054 93 V CA -0.132 62.107 62.300 -0.101 0.000 0.967 93 V CB 0.749 32.517 31.823 -0.090 0.000 1.036 93 V HN 0.771 nan 8.190 nan 0.000 0.481 94 D N 4.193 124.542 120.400 -0.085 0.000 2.117 94 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 94 D C 0.266 176.684 176.300 0.196 0.000 0.987 94 D CA 1.831 55.883 54.000 0.087 0.000 0.829 94 D CB 0.173 41.111 40.800 0.230 0.000 0.961 94 D HN 0.611 nan 8.370 nan 0.000 0.460 95 F N -3.033 116.958 119.950 0.069 0.000 2.770 95 F HA 0.502 5.029 4.527 -0.000 0.000 0.313 95 F C -1.613 174.231 175.800 0.072 0.000 1.154 95 F CA -1.335 56.708 58.000 0.072 0.000 0.923 95 F CB 1.289 40.344 39.000 0.091 0.000 1.301 95 F HN -0.371 nan 8.300 nan 0.000 0.449 96 V N 2.288 122.387 119.914 0.309 0.000 2.516 96 V HA 0.328 4.448 4.120 -0.000 0.000 0.271 96 V C -1.413 174.899 176.094 0.363 0.000 0.992 96 V CA -0.503 61.938 62.300 0.236 0.000 0.857 96 V CB 0.960 32.816 31.823 0.054 0.000 1.047 96 V HN 0.756 nan 8.190 nan 0.000 0.455 97 D N 3.154 123.854 120.400 0.500 0.000 2.175 97 D HA 0.552 5.192 4.640 -0.000 0.000 0.248 97 D C -0.538 176.008 176.300 0.409 0.000 1.047 97 D CA -0.358 53.858 54.000 0.360 0.000 0.883 97 D CB 2.924 43.850 40.800 0.210 0.000 1.180 97 D HN 0.328 nan 8.370 nan 0.000 0.438 98 L N 2.762 124.123 121.223 0.230 0.000 2.318 98 L HA 0.344 4.684 4.340 -0.000 0.000 0.277 98 L C -1.154 175.693 176.870 -0.039 0.000 1.008 98 L CA -0.462 54.419 54.840 0.068 0.000 0.846 98 L CB 0.528 42.596 42.059 0.015 0.000 1.220 98 L HN 0.134 nan 8.230 nan 0.000 0.423 99 N N 5.809 124.478 118.700 -0.051 0.000 2.564 99 N HA 0.255 4.995 4.740 -0.000 0.000 0.248 99 N C -0.791 174.699 175.510 -0.033 0.000 0.986 99 N CA -0.194 52.795 53.050 -0.102 0.000 0.921 99 N CB 1.010 39.321 38.487 -0.294 0.000 1.136 99 N HN 0.707 nan 8.380 nan 0.000 0.509 100 N N 1.317 119.981 118.700 -0.059 0.000 2.607 100 N HA -0.258 4.482 4.740 -0.000 0.000 0.285 100 N C 0.698 176.166 175.510 -0.070 0.000 1.151 100 N CA 1.183 54.202 53.050 -0.050 0.000 0.749 100 N CB -1.518 36.955 38.487 -0.024 0.000 0.923 100 N HN 0.798 nan 8.380 nan 0.000 0.552 101 G N -0.115 108.601 108.800 -0.140 0.000 2.238 101 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.270 101 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.270 101 G C -0.015 174.724 174.900 -0.269 0.000 0.977 101 G CA 1.267 46.251 45.100 -0.194 0.000 0.639 101 G HN 0.829 nan 8.290 nan 0.000 0.544 102 K N -0.524 119.762 120.400 -0.191 0.000 2.164 102 K HA 0.662 4.982 4.320 -0.000 0.000 0.258 102 K C -0.719 175.825 176.600 -0.093 0.000 0.951 102 K CA -0.759 55.465 56.287 -0.106 0.000 0.844 102 K CB 1.300 33.848 32.500 0.080 0.000 1.099 102 K HN 0.077 nan 8.250 nan 0.000 0.435 103 F N 1.753 121.766 119.950 0.105 0.000 2.421 103 F HA 0.322 4.849 4.527 -0.000 0.000 0.337 103 F C -0.439 175.393 175.800 0.054 0.000 1.105 103 F CA -0.769 57.334 58.000 0.171 0.000 1.049 103 F CB 0.957 40.005 39.000 0.080 0.000 1.139 103 F HN 0.357 nan 8.300 nan 0.000 0.479 104 Y N 2.568 123.076 120.300 0.347 0.000 2.376 104 Y HA 0.552 5.102 4.550 -0.000 0.000 0.326 104 Y C -0.528 175.592 175.900 0.366 0.000 0.970 104 Y CA -1.175 57.118 58.100 0.321 0.000 1.248 104 Y CB 1.231 39.877 38.460 0.311 0.000 1.117 104 Y HN 0.172 nan 8.280 nan 0.000 0.476 105 V N 2.277 122.309 119.914 0.197 0.000 2.555 105 V HA 0.879 4.999 4.120 -0.000 0.000 0.302 105 V C 0.180 175.989 176.094 -0.476 0.000 1.038 105 V CA -0.892 61.305 62.300 -0.172 0.000 0.887 105 V CB 2.086 33.819 31.823 -0.150 0.000 0.991 105 V HN 0.849 nan 8.190 nan 0.000 0.434 106 G N 2.824 110.918 108.800 -1.176 0.000 2.626 106 G HA2 0.649 4.609 3.960 -0.000 0.000 0.304 106 G HA3 0.649 4.609 3.960 -0.000 0.000 0.304 106 G C -1.458 173.019 174.900 -0.705 0.000 1.385 106 G CA -0.398 44.199 45.100 -0.838 0.000 0.957 106 G HN 0.541 nan 8.290 nan 0.000 0.504 107 V N 1.496 120.920 119.914 -0.817 0.000 2.789 107 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 107 V C 0.163 175.671 176.094 -0.975 0.000 1.073 107 V CA -0.834 61.059 62.300 -0.678 0.000 0.921 107 V CB 1.781 33.358 31.823 -0.411 0.000 1.009 107 V HN 1.162 nan 8.190 nan 0.000 0.426 108 C N 2.415 121.402 119.300 -0.522 0.000 2.614 108 C HA 1.038 5.498 4.460 -0.000 0.000 0.320 108 C C -0.015 174.830 174.990 -0.242 0.000 1.200 108 C CA -0.586 58.213 59.018 -0.366 0.000 1.700 108 C CB 0.762 28.456 27.740 -0.075 0.000 2.275 108 C HN 1.328 nan 8.230 nan 0.000 0.492 109 A N 1.587 124.225 122.820 -0.303 0.000 2.449 109 A HA 0.847 5.167 4.320 -0.000 0.000 0.302 109 A C -1.400 175.979 177.584 -0.343 0.000 1.048 109 A CA -0.354 51.574 52.037 -0.183 0.000 0.708 109 A CB 0.819 19.770 19.000 -0.082 0.000 1.274 109 A HN 0.808 nan 8.150 nan 0.000 0.410 110 F N 1.653 121.630 119.950 0.044 0.000 2.388 110 F HA 0.537 5.064 4.527 -0.000 0.000 0.358 110 F C 0.084 175.927 175.800 0.071 0.000 1.122 110 F CA -0.515 57.521 58.000 0.060 0.000 1.056 110 F CB 2.040 41.070 39.000 0.050 0.000 1.155 110 F HN 0.284 nan 8.300 nan 0.000 0.461 111 V N 4.117 124.154 119.914 0.204 0.000 2.513 111 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 111 V C -0.327 175.903 176.094 0.227 0.000 1.035 111 V CA -1.011 61.414 62.300 0.209 0.000 0.889 111 V CB 1.977 33.930 31.823 0.217 0.000 0.988 111 V HN 0.677 nan 8.190 nan 0.000 0.440 112 R N 2.746 123.381 120.500 0.226 0.000 2.480 112 R HA 0.747 5.087 4.340 -0.000 0.000 0.306 112 R C -1.658 174.819 176.300 0.296 0.000 0.958 112 R CA -0.371 55.867 56.100 0.230 0.000 0.861 112 R CB 1.944 32.334 30.300 0.149 0.000 1.171 112 R HN 0.590 nan 8.270 nan 0.000 0.445 113 V N 3.999 124.129 119.914 0.360 0.000 2.547 113 V HA 0.412 4.532 4.120 -0.000 0.000 0.299 113 V C -0.300 176.075 176.094 0.467 0.000 1.040 113 V CA -0.644 61.939 62.300 0.470 0.000 0.913 113 V CB 1.672 33.835 31.823 0.566 0.000 0.992 113 V HN 0.748 nan 8.190 nan 0.000 0.449 114 Q N 2.825 122.899 119.800 0.458 0.000 2.359 114 Q HA 0.662 5.002 4.340 -0.000 0.000 0.274 114 Q C -1.758 174.440 176.000 0.330 0.000 1.074 114 Q CA -0.691 55.350 55.803 0.395 0.000 0.810 114 Q CB 2.447 31.402 28.738 0.362 0.000 1.342 114 Q HN 0.686 nan 8.270 nan 0.000 0.427 115 L N 2.713 123.988 121.223 0.086 0.000 2.387 115 L HA 0.369 4.709 4.340 -0.000 0.000 0.266 115 L C 1.382 177.939 176.870 -0.522 0.000 1.059 115 L CA -0.505 54.246 54.840 -0.149 0.000 0.801 115 L CB 1.016 42.941 42.059 -0.224 0.000 1.223 115 L HN 0.774 nan 8.230 nan 0.000 0.456 116 K N -0.095 119.882 120.400 -0.705 0.000 2.360 116 K HA -0.175 4.145 4.320 -0.000 0.000 0.201 116 K C 0.711 176.867 176.600 -0.741 0.000 1.046 116 K CA 1.623 57.208 56.287 -1.170 0.000 0.940 116 K CB -0.205 31.927 32.500 -0.615 0.000 0.748 116 K HN 0.726 nan 8.250 nan 0.000 0.465 117 D N -0.592 119.541 120.400 -0.446 0.000 2.339 117 D HA 0.049 4.689 4.640 -0.000 0.000 0.217 117 D C 1.213 177.421 176.300 -0.153 0.000 1.050 117 D CA 0.725 54.568 54.000 -0.261 0.000 0.856 117 D CB 0.541 41.289 40.800 -0.086 0.000 0.922 117 D HN 0.422 nan 8.370 nan 0.000 0.518 118 G N 0.128 108.829 108.800 -0.165 0.000 2.259 118 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 118 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 118 G C 0.316 175.285 174.900 0.116 0.000 1.001 118 G CA 0.189 45.276 45.100 -0.022 0.000 0.627 118 G HN 0.523 nan 8.290 nan 0.000 0.501 119 S N 0.877 116.609 115.700 0.054 0.000 2.552 119 S HA 0.524 4.994 4.470 -0.000 0.000 0.289 119 S C -0.070 174.602 174.600 0.120 0.000 1.304 119 S CA 0.809 59.023 58.200 0.023 0.000 1.063 119 S CB -0.021 63.224 63.200 0.074 0.000 0.848 119 S HN 1.600 nan 8.310 nan 0.000 0.499 120 Y N 1.384 121.623 120.300 -0.102 0.000 2.609 120 Y HA 0.709 5.259 4.550 -0.000 0.000 0.336 120 Y C -1.136 174.513 175.900 -0.417 0.000 1.129 120 Y CA -1.268 56.773 58.100 -0.097 0.000 1.040 120 Y CB 0.823 39.284 38.460 0.002 0.000 1.310 120 Y HN 0.708 nan 8.280 nan 0.000 0.460 121 H N 0.340 119.511 119.070 0.168 0.000 2.974 121 H HA 0.508 5.064 4.556 -0.000 0.000 0.366 121 H C -1.629 173.784 175.328 0.141 0.000 1.155 121 H CA -0.990 55.062 56.048 0.006 0.000 1.186 121 H CB 2.579 32.144 29.762 -0.329 0.000 1.799 121 H HN 0.803 nan 8.280 nan 0.000 0.541 122 E N 2.601 122.965 120.200 0.274 0.000 2.293 122 E HA 0.316 4.666 4.350 -0.000 0.000 0.270 122 E C -1.517 175.194 176.600 0.185 0.000 0.879 122 E CA -0.668 55.870 56.400 0.230 0.000 0.756 122 E CB 2.194 32.031 29.700 0.228 0.000 1.208 122 E HN 0.563 nan 8.360 nan 0.000 0.428 123 D N 1.607 122.108 120.400 0.169 0.000 2.652 123 D HA 0.387 5.027 4.640 -0.000 0.000 0.285 123 D C -1.190 175.149 176.300 0.065 0.000 1.173 123 D CA -0.422 53.649 54.000 0.117 0.000 0.981 123 D CB 2.341 43.176 40.800 0.058 0.000 1.440 123 D HN 0.267 nan 8.370 nan 0.000 0.485 124 V N -0.022 119.867 119.914 -0.041 0.000 2.547 124 V HA 0.848 4.968 4.120 -0.000 0.000 0.299 124 V C 0.739 176.745 176.094 -0.147 0.000 1.040 124 V CA -0.667 61.465 62.300 -0.280 0.000 0.913 124 V CB 1.305 32.936 31.823 -0.320 0.000 0.992 124 V HN 0.589 nan 8.190 nan 0.000 0.449 125 G N 1.373 110.070 108.800 -0.172 0.000 2.537 125 G HA2 0.661 4.621 3.960 -0.000 0.000 0.308 125 G HA3 0.661 4.621 3.960 -0.000 0.000 0.308 125 G C -2.199 172.691 174.900 -0.017 0.000 1.237 125 G CA -0.625 44.441 45.100 -0.055 0.000 0.968 125 G HN 0.574 nan 8.290 nan 0.000 0.481 126 Y N -0.526 119.713 120.300 -0.102 0.000 2.457 126 Y HA 0.603 5.153 4.550 -0.000 0.000 0.343 126 Y C 0.260 176.115 175.900 -0.075 0.000 0.994 126 Y CA -0.520 57.525 58.100 -0.093 0.000 1.031 126 Y CB 2.485 40.903 38.460 -0.070 0.000 1.246 126 Y HN 0.814 nan 8.280 nan 0.000 0.449 127 G N 2.966 111.519 108.800 -0.412 0.000 2.452 127 G HA2 0.641 4.600 3.960 -0.000 0.000 0.324 127 G HA3 0.641 4.600 3.960 -0.000 0.000 0.324 127 G C -2.022 172.752 174.900 -0.209 0.000 1.214 127 G CA -0.728 44.237 45.100 -0.225 0.000 0.947 127 G HN 0.542 nan 8.290 nan 0.000 0.478 128 V N 0.209 120.086 119.914 -0.062 0.000 2.925 128 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 128 V C -0.338 175.739 176.094 -0.027 0.000 1.104 128 V CA -0.915 61.381 62.300 -0.007 0.000 0.954 128 V CB 2.087 33.974 31.823 0.107 0.000 1.022 128 V HN 0.865 nan 8.190 nan 0.000 0.427 129 S N 1.628 117.313 115.700 -0.026 0.000 2.720 129 S HA 0.481 4.951 4.470 -0.000 0.000 0.278 129 S C -0.142 174.426 174.600 -0.052 0.000 1.172 129 S CA -0.491 57.686 58.200 -0.040 0.000 1.019 129 S CB 1.457 64.627 63.200 -0.049 0.000 1.049 129 S HN 0.858 nan 8.310 nan 0.000 0.483 130 E N 2.901 123.028 120.200 -0.122 0.000 2.572 130 E HA 0.199 4.549 4.350 -0.000 0.000 0.220 130 E C 1.335 177.602 176.600 -0.554 0.000 0.945 130 E CA 0.108 56.295 56.400 -0.355 0.000 1.070 130 E CB 0.852 30.435 29.700 -0.195 0.000 1.090 130 E HN 0.702 nan 8.360 nan 0.000 0.506 131 G N 1.630 110.273 108.800 -0.261 0.000 2.760 131 G HA2 0.119 4.079 3.960 -0.000 0.000 0.214 131 G HA3 0.119 4.079 3.960 -0.000 0.000 0.214 131 G C 0.695 175.529 174.900 -0.109 0.000 1.212 131 G CA -0.391 44.592 45.100 -0.194 0.000 0.858 131 G HN 0.002 nan 8.290 nan 0.000 0.611 132 L N 0.621 121.823 121.223 -0.035 0.000 3.127 132 L HA -0.190 4.150 4.340 -0.000 0.000 0.373 132 L C 1.514 178.444 176.870 0.100 0.000 1.223 132 L CA 0.443 55.305 54.840 0.037 0.000 0.806 132 L CB 0.293 42.386 42.059 0.058 0.000 1.070 132 L HN 0.295 nan 8.230 nan 0.000 0.630 133 K N 0.667 121.126 120.400 0.099 0.000 2.323 133 K HA 0.039 4.359 4.320 -0.000 0.000 0.197 133 K C 0.719 177.485 176.600 0.277 0.000 1.043 133 K CA 0.126 56.474 56.287 0.102 0.000 0.997 133 K CB 0.461 32.986 32.500 0.042 0.000 0.807 133 K HN 0.546 nan 8.250 nan 0.000 0.497 134 S N 1.317 117.159 115.700 0.236 0.000 2.489 134 S HA 0.104 4.574 4.470 -0.000 0.000 0.277 134 S C 0.866 175.558 174.600 0.153 0.000 1.230 134 S CA -0.436 57.885 58.200 0.200 0.000 1.053 134 S CB 1.230 64.480 63.200 0.082 0.000 0.955 134 S HN 0.162 nan 8.310 nan 0.000 0.488 135 K N 4.668 125.042 120.400 -0.042 0.000 2.025 135 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 135 K C 2.153 178.573 176.600 -0.300 0.000 1.049 135 K CA 1.445 57.346 56.287 -0.642 0.000 0.933 135 K CB -0.569 31.412 32.500 -0.865 0.000 0.714 135 K HN 0.740 nan 8.250 nan 0.000 0.438 136 A N 1.075 123.799 122.820 -0.159 0.000 1.859 136 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 136 A C 2.037 179.572 177.584 -0.083 0.000 1.198 136 A CA 1.763 53.737 52.037 -0.105 0.000 0.629 136 A CB -0.888 18.078 19.000 -0.057 0.000 0.830 136 A HN 0.309 nan 8.150 nan 0.000 0.446 137 L N 0.024 121.217 121.223 -0.049 0.000 2.131 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 137 L C 2.789 179.632 176.870 -0.045 0.000 1.092 137 L CA 2.036 56.856 54.840 -0.033 0.000 0.759 137 L CB -0.733 41.323 42.059 -0.005 0.000 0.903 137 L HN 0.337 nan 8.230 nan 0.000 0.435 138 S N -0.848 114.817 115.700 -0.058 0.000 2.368 138 S HA -0.089 4.380 4.470 -0.000 0.000 0.224 138 S C 1.959 176.498 174.600 -0.101 0.000 1.029 138 S CA 1.003 59.165 58.200 -0.063 0.000 0.988 138 S CB -0.239 62.936 63.200 -0.042 0.000 0.838 138 S HN 0.317 nan 8.310 nan 0.000 0.462 139 L N 1.209 122.352 121.223 -0.133 0.000 2.005 139 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 139 L C 2.708 179.516 176.870 -0.104 0.000 1.072 139 L CA 1.547 56.307 54.840 -0.134 0.000 0.744 139 L CB -0.602 41.374 42.059 -0.140 0.000 0.895 139 L HN 0.397 nan 8.230 nan 0.000 0.433 140 E N 0.535 120.685 120.200 -0.082 0.000 2.086 140 E HA -0.317 4.033 4.350 -0.000 0.000 0.200 140 E C 2.279 178.843 176.600 -0.060 0.000 1.012 140 E CA 1.662 58.025 56.400 -0.061 0.000 0.812 140 E CB 0.004 29.677 29.700 -0.046 0.000 0.743 140 E HN 0.225 nan 8.360 nan 0.000 0.453 141 K N -0.006 120.357 120.400 -0.060 0.000 2.002 141 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 141 K C 2.104 178.658 176.600 -0.077 0.000 1.048 141 K CA 1.315 57.568 56.287 -0.056 0.000 0.930 141 K CB -0.297 32.174 32.500 -0.049 0.000 0.714 141 K HN 0.215 nan 8.250 nan 0.000 0.438 142 A N 1.678 124.434 122.820 -0.106 0.000 1.898 142 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 142 A C 2.141 179.626 177.584 -0.164 0.000 1.181 142 A CA 1.274 53.220 52.037 -0.152 0.000 0.620 142 A CB -0.387 18.492 19.000 -0.202 0.000 0.819 142 A HN 0.352 nan 8.150 nan 0.000 0.442 143 R N -0.062 120.356 120.500 -0.136 0.000 2.066 143 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 143 R C 2.162 178.414 176.300 -0.080 0.000 1.131 143 R CA 1.516 57.547 56.100 -0.116 0.000 0.955 143 R CB -0.361 29.886 30.300 -0.089 0.000 0.851 143 R HN 0.483 nan 8.270 nan 0.000 0.432 144 K N 0.947 121.311 120.400 -0.059 0.000 2.057 144 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 144 K C 2.070 178.654 176.600 -0.027 0.000 1.049 144 K CA 1.395 57.665 56.287 -0.029 0.000 0.931 144 K CB -0.043 32.447 32.500 -0.018 0.000 0.714 144 K HN 0.260 nan 8.250 nan 0.000 0.440 145 E N 0.498 120.669 120.200 -0.049 0.000 2.072 145 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 145 E C 2.020 178.587 176.600 -0.055 0.000 0.985 145 E CA 0.869 57.241 56.400 -0.046 0.000 0.801 145 E CB -0.055 29.610 29.700 -0.059 0.000 0.750 145 E HN 0.318 nan 8.360 nan 0.000 0.452 146 A N 0.681 123.439 122.820 -0.102 0.000 1.917 146 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 146 A C 2.443 179.990 177.584 -0.062 0.000 1.182 146 A CA 1.413 53.374 52.037 -0.128 0.000 0.633 146 A CB -0.742 18.125 19.000 -0.223 0.000 0.819 146 A HN 0.143 nan 8.150 nan 0.000 0.448 147 V N -0.521 119.377 119.914 -0.027 0.000 2.270 147 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 147 V C 2.782 178.914 176.094 0.064 0.000 1.043 147 V CA 2.527 64.846 62.300 0.032 0.000 1.014 147 V CB -1.247 30.608 31.823 0.055 0.000 0.645 147 V HN 0.621 nan 8.190 nan 0.000 0.447 148 T N -0.433 114.153 114.554 0.054 0.000 2.684 148 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 148 T C 1.729 176.457 174.700 0.047 0.000 1.036 148 T CA 2.002 64.140 62.100 0.063 0.000 1.148 148 T CB -0.457 68.444 68.868 0.056 0.000 0.863 148 T HN 0.584 nan 8.240 nan 0.000 0.436 149 D N 0.611 121.024 120.400 0.022 0.000 2.149 149 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 149 D C 2.242 178.556 176.300 0.024 0.000 0.990 149 D CA 1.408 55.418 54.000 0.017 0.000 0.839 149 D CB -0.626 40.177 40.800 0.005 0.000 0.948 149 D HN 0.402 nan 8.370 nan 0.000 0.460 150 G N 0.139 108.953 108.800 0.023 0.000 2.404 150 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 150 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 150 G C 1.508 176.456 174.900 0.079 0.000 1.174 150 G CA 0.799 45.918 45.100 0.031 0.000 0.780 150 G HN 0.354 nan 8.290 nan 0.000 0.537 151 L N 0.760 122.047 121.223 0.106 0.000 2.042 151 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 151 L C 2.677 179.595 176.870 0.079 0.000 1.076 151 L CA 1.985 56.899 54.840 0.122 0.000 0.749 151 L CB -0.546 41.561 42.059 0.080 0.000 0.893 151 L HN 0.136 nan 8.230 nan 0.000 0.432 152 K N -0.712 119.718 120.400 0.050 0.000 2.002 152 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 152 K C 2.223 178.837 176.600 0.024 0.000 1.048 152 K CA 1.786 58.090 56.287 0.029 0.000 0.930 152 K CB -0.263 32.257 32.500 0.032 0.000 0.714 152 K HN 0.309 nan 8.250 nan 0.000 0.438 153 R N 0.354 120.869 120.500 0.025 0.000 2.127 153 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 153 R C 2.321 178.622 176.300 0.001 0.000 1.134 153 R CA 1.267 57.371 56.100 0.008 0.000 0.975 153 R CB -0.281 30.024 30.300 0.009 0.000 0.865 153 R HN 0.224 nan 8.270 nan 0.000 0.447 154 A N 0.790 123.636 122.820 0.043 0.000 1.897 154 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 154 A C 2.081 179.679 177.584 0.024 0.000 1.181 154 A CA 0.916 52.987 52.037 0.056 0.000 0.620 154 A CB -0.351 18.739 19.000 0.149 0.000 0.821 154 A HN 0.176 nan 8.150 nan 0.000 0.443 155 L N -0.826 120.453 121.223 0.093 0.000 2.201 155 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 155 L C 2.704 179.619 176.870 0.075 0.000 1.105 155 L CA 0.894 55.839 54.840 0.176 0.000 0.775 155 L CB -0.382 41.743 42.059 0.110 0.000 0.913 155 L HN 0.341 nan 8.230 nan 0.000 0.440 156 R N -0.541 119.942 120.500 -0.028 0.000 2.105 156 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 156 R C 2.335 178.544 176.300 -0.153 0.000 1.135 156 R CA 1.547 57.602 56.100 -0.075 0.000 0.967 156 R CB -0.442 29.810 30.300 -0.080 0.000 0.861 156 R HN 0.274 nan 8.270 nan 0.000 0.442 157 S N 0.313 115.827 115.700 -0.309 0.000 2.465 157 S HA -0.106 4.364 4.470 -0.000 0.000 0.241 157 S C 1.312 175.554 174.600 -0.596 0.000 1.000 157 S CA 1.066 58.899 58.200 -0.612 0.000 0.964 157 S CB -0.192 62.335 63.200 -1.122 0.000 0.763 157 S HN 0.271 nan 8.310 nan 0.000 0.512 158 F N 1.124 121.004 119.950 -0.115 0.000 2.615 158 F HA 0.314 4.841 4.527 -0.000 0.000 0.297 158 F C 1.571 177.361 175.800 -0.016 0.000 1.124 158 F CA 0.351 58.372 58.000 0.036 0.000 1.451 158 F CB 0.315 39.438 39.000 0.205 0.000 1.103 158 F HN 0.327 nan 8.300 nan 0.000 0.569 159 G N -0.702 108.139 108.800 0.068 0.000 2.341 159 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.293 159 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.293 159 G C -0.281 174.571 174.900 -0.080 0.000 1.298 159 G CA -0.625 44.468 45.100 -0.011 0.000 0.868 159 G HN -0.171 nan 8.290 nan 0.000 0.540 160 N N -0.022 118.608 118.700 -0.117 0.000 2.142 160 N HA -0.111 4.628 4.740 -0.000 0.000 0.186 160 N C 2.605 177.990 175.510 -0.208 0.000 1.023 160 N CA 1.659 54.600 53.050 -0.181 0.000 0.852 160 N CB -0.394 37.976 38.487 -0.196 0.000 0.998 160 N HN 0.808 nan 8.380 nan 0.000 0.424 161 A N 0.894 123.600 122.820 -0.190 0.000 2.084 161 A HA -0.065 4.254 4.320 -0.000 0.000 0.221 161 A C 1.866 179.286 177.584 -0.274 0.000 1.161 161 A CA 1.001 52.895 52.037 -0.238 0.000 0.653 161 A CB -0.449 18.415 19.000 -0.226 0.000 0.802 161 A HN 0.258 nan 8.150 nan 0.000 0.457 162 L N -1.805 119.300 121.223 -0.197 0.000 2.818 162 L HA 0.357 4.697 4.340 -0.000 0.000 0.243 162 L C 1.332 178.116 176.870 -0.143 0.000 1.185 162 L CA 0.430 55.168 54.840 -0.171 0.000 0.988 162 L CB 0.272 42.294 42.059 -0.062 0.000 1.292 162 L HN 0.524 nan 8.230 nan 0.000 0.519 163 G N 0.215 108.910 108.800 -0.174 0.000 2.184 163 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.206 163 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.206 163 G C 0.718 175.536 174.900 -0.138 0.000 0.995 163 G CA 0.272 45.285 45.100 -0.144 0.000 0.651 163 G HN 0.374 nan 8.290 nan 0.000 0.511 164 N N 0.592 119.204 118.700 -0.147 0.000 2.520 164 N HA -0.042 4.698 4.740 -0.000 0.000 0.185 164 N C 2.361 177.767 175.510 -0.173 0.000 1.068 164 N CA 2.220 55.189 53.050 -0.136 0.000 0.911 164 N CB -0.596 37.817 38.487 -0.124 0.000 0.961 164 N HN 0.924 nan 8.380 nan 0.000 0.446 165 C N -1.676 117.453 119.300 -0.285 0.000 2.492 165 C HA 0.235 4.695 4.460 -0.000 0.000 0.279 165 C C 2.389 177.184 174.990 -0.325 0.000 1.335 165 C CA -0.501 58.238 59.018 -0.465 0.000 1.734 165 C CB -1.411 25.750 27.740 -0.965 0.000 2.027 165 C HN 0.334 nan 8.230 nan 0.000 0.496 166 I N 1.655 122.112 120.570 -0.189 0.000 2.462 166 I HA -0.213 3.957 4.170 -0.000 0.000 0.259 166 I C 2.153 178.325 176.117 0.092 0.000 1.156 166 I CA 1.534 62.870 61.300 0.059 0.000 1.417 166 I CB -0.234 37.794 38.000 0.047 0.000 1.088 166 I HN 0.417 nan 8.210 nan 0.000 0.442 167 L N -1.041 120.196 121.223 0.025 0.000 2.202 167 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 167 L C 0.877 177.780 176.870 0.056 0.000 1.083 167 L CA 0.120 54.980 54.840 0.034 0.000 0.790 167 L CB -0.608 41.450 42.059 -0.002 0.000 0.942 167 L HN 0.077 nan 8.230 nan 0.000 0.452 168 D N 1.332 121.765 120.400 0.055 0.000 2.502 168 D HA -0.072 4.568 4.640 -0.000 0.000 0.249 168 D C 0.876 177.255 176.300 0.132 0.000 1.188 168 D CA 0.511 54.560 54.000 0.082 0.000 0.890 168 D CB 1.048 41.896 40.800 0.079 0.000 1.140 168 D HN 0.112 nan 8.370 nan 0.000 0.505 169 K N 2.679 123.126 120.400 0.078 0.000 2.057 169 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 169 K C 1.359 177.993 176.600 0.057 0.000 1.050 169 K CA 0.932 57.255 56.287 0.060 0.000 0.935 169 K CB 0.180 32.701 32.500 0.035 0.000 0.715 169 K HN 0.449 nan 8.250 nan 0.000 0.439 170 D N 0.358 120.795 120.400 0.062 0.000 2.123 170 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 170 D C 1.837 178.180 176.300 0.072 0.000 0.992 170 D CA 1.231 55.262 54.000 0.053 0.000 0.833 170 D CB -0.307 40.524 40.800 0.052 0.000 0.954 170 D HN 0.208 nan 8.370 nan 0.000 0.455 171 Y N 1.812 122.107 120.300 -0.008 0.000 2.128 171 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 171 Y C 2.292 178.187 175.900 -0.007 0.000 1.154 171 Y CA 1.227 59.321 58.100 -0.009 0.000 1.149 171 Y CB -0.606 37.847 38.460 -0.012 0.000 0.976 171 Y HN -0.104 nan 8.280 nan 0.000 0.505 172 L N -0.023 121.133 121.223 -0.111 0.000 1.989 172 L HA -0.294 4.046 4.340 -0.000 0.000 0.211 172 L C 2.706 179.465 176.870 -0.185 0.000 1.071 172 L CA 1.947 56.668 54.840 -0.199 0.000 0.749 172 L CB -0.629 41.413 42.059 -0.029 0.000 0.890 172 L HN 0.182 nan 8.230 nan 0.000 0.431 173 R N -0.456 119.985 120.500 -0.098 0.000 2.103 173 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 173 R C 2.380 178.618 176.300 -0.103 0.000 1.142 173 R CA 1.716 57.770 56.100 -0.077 0.000 0.960 173 R CB -0.500 29.776 30.300 -0.040 0.000 0.858 173 R HN 0.282 nan 8.270 nan 0.000 0.439 174 S N 1.003 116.628 115.700 -0.125 0.000 2.442 174 S HA -0.058 4.412 4.470 -0.000 0.000 0.236 174 S C 1.855 176.352 174.600 -0.171 0.000 1.007 174 S CA 0.793 58.920 58.200 -0.122 0.000 0.965 174 S CB -0.084 63.059 63.200 -0.096 0.000 0.773 174 S HN 0.236 nan 8.310 nan 0.000 0.504 175 L N 1.409 122.473 121.223 -0.264 0.000 2.095 175 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 175 L C 2.129 178.912 176.870 -0.145 0.000 1.080 175 L CA 0.782 55.469 54.840 -0.255 0.000 0.759 175 L CB -0.487 41.356 42.059 -0.360 0.000 0.914 175 L HN 0.287 nan 8.230 nan 0.000 0.439 176 N N 0.643 119.271 118.700 -0.119 0.000 2.120 176 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 176 N C 1.194 176.666 175.510 -0.063 0.000 1.024 176 N CA 1.099 54.103 53.050 -0.077 0.000 0.852 176 N CB -0.206 38.244 38.487 -0.061 0.000 1.003 176 N HN 0.319 nan 8.380 nan 0.000 0.424 177 K N 0.769 121.130 120.400 -0.064 0.000 2.699 177 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 177 K C 0.096 176.668 176.600 -0.047 0.000 1.008 177 K CA 0.233 56.491 56.287 -0.049 0.000 1.100 177 K CB -0.053 32.420 32.500 -0.044 0.000 0.878 177 K HN 0.156 nan 8.250 nan 0.000 0.496 178 L N 0.400 121.591 121.223 -0.053 0.000 2.333 178 L HA 0.374 4.714 4.340 -0.000 0.000 0.263 178 L C -2.355 174.491 176.870 -0.040 0.000 1.014 178 L CA -2.634 52.178 54.840 -0.046 0.000 0.820 178 L CB 1.780 43.806 42.059 -0.055 0.000 1.352 178 L HN -0.187 nan 8.230 nan 0.000 0.421 179 P HA 0.066 nan 4.420 nan 0.000 0.263 179 P C -0.646 176.635 177.300 -0.033 0.000 1.247 179 P CA -0.387 62.695 63.100 -0.029 0.000 0.876 179 P CB 0.087 31.772 31.700 -0.025 0.000 0.928 180 R N 4.256 124.737 120.500 -0.033 0.000 2.808 180 R HA -0.034 4.306 4.340 -0.000 0.000 0.248 180 R C 0.667 176.948 176.300 -0.032 0.000 1.539 180 R CA 0.293 56.372 56.100 -0.035 0.000 1.071 180 R CB -0.685 29.596 30.300 -0.031 0.000 1.172 180 R HN 0.585 nan 8.270 nan 0.000 0.579 181 Q N 0.667 120.446 119.800 -0.035 0.000 2.479 181 Q HA 0.037 4.377 4.340 -0.000 0.000 0.267 181 Q C -0.363 175.617 176.000 -0.033 0.000 1.071 181 Q CA -0.272 55.511 55.803 -0.034 0.000 0.935 181 Q CB 0.572 29.286 28.738 -0.039 0.000 1.295 181 Q HN 0.216 nan 8.270 nan 0.000 0.476 182 L N 1.782 122.988 121.223 -0.029 0.000 2.343 182 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 182 L C -2.219 174.634 176.870 -0.029 0.000 1.056 182 L CA -2.028 52.797 54.840 -0.026 0.000 0.804 182 L CB 0.672 42.719 42.059 -0.020 0.000 1.203 182 L HN 0.651 nan 8.230 nan 0.000 0.440 183 P HA -0.055 nan 4.420 nan 0.000 0.263 183 P C -1.086 176.198 177.300 -0.027 0.000 1.162 183 P CA 0.108 63.192 63.100 -0.026 0.000 0.758 183 P CB 0.070 31.760 31.700 -0.015 0.000 0.773 184 L N 2.253 123.456 121.223 -0.033 0.000 2.380 184 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 184 L C 0.995 177.853 176.870 -0.021 0.000 1.138 184 L CA 0.111 54.932 54.840 -0.032 0.000 0.832 184 L CB -0.344 41.689 42.059 -0.045 0.000 1.124 184 L HN 0.521 nan 8.230 nan 0.000 0.454 185 E N 1.956 122.145 120.200 -0.018 0.000 2.316 185 E HA 0.274 4.624 4.350 -0.000 0.000 0.275 185 E C -1.117 175.476 176.600 -0.011 0.000 1.029 185 E CA -0.529 55.864 56.400 -0.013 0.000 0.871 185 E CB 1.224 30.917 29.700 -0.011 0.000 1.022 185 E HN 0.369 nan 8.360 nan 0.000 0.418 186 V N 4.817 124.726 119.914 -0.008 0.000 2.364 186 V HA 0.036 4.156 4.120 -0.000 0.000 0.272 186 V C -0.083 176.009 176.094 -0.004 0.000 1.036 186 V CA -0.526 61.771 62.300 -0.005 0.000 0.880 186 V CB 1.137 32.959 31.823 -0.003 0.000 0.991 186 V HN 0.696 nan 8.190 nan 0.000 0.460 187 D N 4.983 125.382 120.400 -0.003 0.000 2.402 187 D HA 0.188 4.828 4.640 -0.000 0.000 0.235 187 D C 0.679 176.979 176.300 -0.000 0.000 1.226 187 D CA -0.066 53.933 54.000 -0.002 0.000 0.918 187 D CB 0.453 41.252 40.800 -0.002 0.000 1.043 187 D HN 0.507 nan 8.370 nan 0.000 0.506 188 L N 3.401 124.623 121.223 -0.001 0.000 2.779 188 L HA 0.102 4.442 4.340 -0.000 0.000 0.239 188 L C 1.945 178.815 176.870 -0.000 0.000 1.245 188 L CA 0.001 54.841 54.840 -0.000 0.000 1.064 188 L CB -0.805 41.253 42.059 -0.002 0.000 1.350 188 L HN 0.458 nan 8.230 nan 0.000 0.455 189 T N -3.321 111.233 114.554 0.000 0.000 2.809 189 T HA -0.112 4.238 4.350 -0.000 0.000 0.260 189 T C 1.493 176.193 174.700 0.001 0.000 1.039 189 T CA 0.601 62.702 62.100 0.000 0.000 1.141 189 T CB -0.061 68.807 68.868 -0.000 0.000 0.869 189 T HN 0.249 nan 8.240 nan 0.000 0.437 190 K N 1.923 122.324 120.400 0.002 0.000 2.596 190 K HA 0.567 4.887 4.320 -0.000 0.000 0.211 190 K C 0.397 176.999 176.600 0.003 0.000 1.046 190 K CA -0.387 55.902 56.287 0.003 0.000 1.202 190 K CB 0.194 32.697 32.500 0.004 0.000 0.925 190 K HN 0.476 nan 8.250 nan 0.000 0.486 191 A N 1.917 124.738 122.820 0.002 0.000 2.445 191 A HA 0.044 4.364 4.320 -0.000 0.000 0.242 191 A C 0.052 177.637 177.584 0.001 0.000 1.075 191 A CA -0.200 51.839 52.037 0.003 0.000 0.777 191 A CB 0.218 19.219 19.000 0.001 0.000 1.013 191 A HN 0.299 nan 8.150 nan 0.000 0.493 192 K N 1.380 121.781 120.400 0.001 0.000 2.416 192 K HA 0.122 4.442 4.320 -0.000 0.000 0.283 192 K C 0.485 177.083 176.600 -0.002 0.000 1.037 192 K CA 0.080 56.366 56.287 -0.001 0.000 0.995 192 K CB 0.262 32.761 32.500 -0.002 0.000 0.938 192 K HN 0.746 nan 8.250 nan 0.000 0.475 193 R N 2.212 122.711 120.500 -0.003 0.000 2.373 193 R HA 0.017 4.357 4.340 -0.000 0.000 0.221 193 R C -0.290 176.008 176.300 -0.005 0.000 0.893 193 R CA 0.073 56.171 56.100 -0.003 0.000 1.049 193 R CB 0.681 30.979 30.300 -0.003 0.000 1.119 193 R HN 0.679 nan 8.270 nan 0.000 0.535 194 Q N -1.336 118.461 119.800 -0.005 0.000 2.511 194 Q HA 0.280 4.620 4.340 -0.000 0.000 0.289 194 Q C -0.563 175.432 176.000 -0.008 0.000 1.021 194 Q CA -0.796 55.003 55.803 -0.007 0.000 0.785 194 Q CB 0.668 29.402 28.738 -0.007 0.000 1.472 194 Q HN -0.312 nan 8.270 nan 0.000 0.411 195 D N 0.050 120.445 120.400 -0.009 0.000 2.087 195 D HA -0.088 4.552 4.640 -0.000 0.000 0.192 195 D C 0.641 176.934 176.300 -0.012 0.000 0.993 195 D CA 0.884 54.878 54.000 -0.010 0.000 0.828 195 D CB -0.074 40.720 40.800 -0.010 0.000 0.968 195 D HN 0.420 nan 8.370 nan 0.000 0.448 196 L N 1.456 122.672 121.223 -0.012 0.000 2.581 196 L HA -0.097 4.243 4.340 -0.000 0.000 0.299 196 L C 0.116 176.979 176.870 -0.012 0.000 1.261 196 L CA 0.666 55.499 54.840 -0.012 0.000 0.866 196 L CB 0.255 42.307 42.059 -0.013 0.000 1.113 196 L HN -0.033 nan 8.230 nan 0.000 0.514 197 E N 5.447 125.640 120.200 -0.012 0.000 3.132 197 E HA 0.219 4.569 4.350 -0.000 0.000 0.241 197 E C -2.025 174.572 176.600 -0.006 0.000 1.196 197 E CA -1.370 55.024 56.400 -0.011 0.000 0.869 197 E CB 1.049 30.739 29.700 -0.017 0.000 1.387 197 E HN 0.468 nan 8.360 nan 0.000 0.393 198 P HA -0.232 nan 4.420 nan 0.000 0.216 198 P C 1.705 179.009 177.300 0.007 0.000 1.157 198 P CA 1.411 64.510 63.100 -0.002 0.000 0.880 198 P CB 0.397 32.095 31.700 -0.004 0.000 0.791 199 S N -1.215 114.490 115.700 0.008 0.000 2.359 199 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 199 S C 1.871 176.484 174.600 0.021 0.000 1.035 199 S CA 1.687 59.897 58.200 0.015 0.000 1.018 199 S CB -1.068 62.139 63.200 0.013 0.000 0.876 199 S HN -0.140 nan 8.310 nan 0.000 0.448 200 V N 1.580 121.501 119.914 0.012 0.000 2.255 200 V HA -0.077 4.043 4.120 -0.000 0.000 0.243 200 V C 2.605 178.715 176.094 0.028 0.000 1.038 200 V CA 2.172 64.480 62.300 0.013 0.000 1.008 200 V CB -1.041 30.776 31.823 -0.009 0.000 0.645 200 V HN 0.544 nan 8.190 nan 0.000 0.449 201 E N 0.624 120.837 120.200 0.021 0.000 2.147 201 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 201 E C 2.105 178.745 176.600 0.066 0.000 1.005 201 E CA 2.256 58.675 56.400 0.032 0.000 0.810 201 E CB -0.278 29.426 29.700 0.007 0.000 0.736 201 E HN 0.694 nan 8.360 nan 0.000 0.460 202 E N -0.746 119.489 120.200 0.058 0.000 2.015 202 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 202 E C 2.038 178.706 176.600 0.113 0.000 0.991 202 E CA 1.034 57.487 56.400 0.089 0.000 0.802 202 E CB -0.362 29.373 29.700 0.058 0.000 0.759 202 E HN 0.327 nan 8.360 nan 0.000 0.447 203 A N 1.629 124.495 122.820 0.075 0.000 1.948 203 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 203 A C 2.203 179.827 177.584 0.067 0.000 1.177 203 A CA 1.846 53.922 52.037 0.064 0.000 0.636 203 A CB -0.678 18.354 19.000 0.053 0.000 0.815 203 A HN 0.280 nan 8.150 nan 0.000 0.449 204 R N -2.054 118.493 120.500 0.079 0.000 2.070 204 R HA -0.197 4.143 4.340 -0.000 0.000 0.233 204 R C 2.120 178.475 176.300 0.093 0.000 1.137 204 R CA 1.940 58.086 56.100 0.077 0.000 0.945 204 R CB -0.624 29.722 30.300 0.077 0.000 0.845 204 R HN 0.542 nan 8.270 nan 0.000 0.430 205 Y N 2.148 122.453 120.300 0.009 0.000 2.151 205 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 205 Y C 1.600 177.505 175.900 0.008 0.000 1.166 205 Y CA 2.065 60.169 58.100 0.007 0.000 1.163 205 Y CB -0.348 38.115 38.460 0.005 0.000 0.974 205 Y HN 0.224 nan 8.280 nan 0.000 0.511 206 N N -0.764 117.904 118.700 -0.053 0.000 2.550 206 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 206 N C 1.681 177.125 175.510 -0.110 0.000 1.110 206 N CA 1.088 54.064 53.050 -0.124 0.000 0.912 206 N CB -0.205 38.279 38.487 -0.005 0.000 0.968 206 N HN 0.277 nan 8.380 nan 0.000 0.448 207 S N -0.292 115.363 115.700 -0.074 0.000 2.593 207 S HA 0.114 4.584 4.470 -0.000 0.000 0.217 207 S C 0.770 175.328 174.600 -0.071 0.000 0.966 207 S CA -0.400 57.772 58.200 -0.046 0.000 0.914 207 S CB -0.070 63.127 63.200 -0.004 0.000 0.776 207 S HN 0.217 nan 8.310 nan 0.000 0.523 208 C N 0.000 119.217 119.300 -0.139 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.938 59.018 -0.132 0.000 1.963 208 C CB 0.000 27.648 27.740 -0.153 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568