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 1nsq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AANKERTFIM VKPDGVQRGL VGKIIERFEQ KGFKLVALKF TWASKELLEK DATA SEQUENCE HYADLSARPF FPGLVNYMNS GPVVPMVWEG LNVVKTGRQM LGATNPADSL DATA SEQUENCE PGTIRGDFCI QVGRNIIXGS DAVESAEKEI ALWFNEKELV TWTPAAKDWI DATA SEQUENCE YE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.551 177.584 -0.055 0.000 1.274 2 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 3 A N 0.702 123.485 122.820 -0.062 0.000 1.968 3 A HA -0.026 4.294 4.320 0.000 0.000 0.217 3 A C 1.434 178.986 177.584 -0.054 0.000 1.169 3 A CA 1.781 53.795 52.037 -0.039 0.000 0.638 3 A CB -0.950 18.033 19.000 -0.029 0.000 0.812 3 A HN 0.678 nan 8.150 nan 0.000 0.446 4 N N -0.610 118.000 118.700 -0.151 0.000 2.515 4 N HA -0.033 4.707 4.740 0.000 0.000 0.185 4 N C 0.940 176.369 175.510 -0.135 0.000 1.109 4 N CA 0.489 53.377 53.050 -0.269 0.000 0.903 4 N CB 0.018 38.126 38.487 -0.631 0.000 0.969 4 N HN 0.440 nan 8.380 nan 0.000 0.450 5 K N 1.006 121.358 120.400 -0.080 0.000 2.374 5 K HA 0.058 4.378 4.320 0.000 0.000 0.196 5 K C 0.113 176.712 176.600 -0.002 0.000 1.023 5 K CA -0.091 56.172 56.287 -0.040 0.000 1.103 5 K CB 0.387 32.858 32.500 -0.048 0.000 0.848 5 K HN 0.250 nan 8.250 nan 0.000 0.528 6 E N 1.815 122.023 120.200 0.013 0.000 2.437 6 E HA -0.021 4.329 4.350 0.000 0.000 0.263 6 E C -0.615 176.006 176.600 0.036 0.000 1.030 6 E CA 0.368 56.784 56.400 0.027 0.000 0.934 6 E CB 0.610 30.332 29.700 0.037 0.000 0.943 6 E HN 0.053 nan 8.360 nan 0.000 0.444 7 R N 1.611 122.130 120.500 0.031 0.000 2.795 7 R HA 0.441 4.782 4.340 0.000 0.000 0.275 7 R C -0.941 175.385 176.300 0.044 0.000 0.981 7 R CA -0.774 55.347 56.100 0.035 0.000 0.917 7 R CB 2.360 32.678 30.300 0.031 0.000 1.202 7 R HN 0.508 nan 8.270 nan 0.000 0.469 8 T N 0.603 115.188 114.554 0.051 0.000 2.883 8 T HA 0.520 4.870 4.350 0.000 0.000 0.296 8 T C -1.782 173.006 174.700 0.147 0.000 1.117 8 T CA -0.559 61.589 62.100 0.080 0.000 1.006 8 T CB 1.031 69.911 68.868 0.020 0.000 1.191 8 T HN 0.355 nan 8.240 nan 0.000 0.508 9 F N 4.962 124.920 119.950 0.014 0.000 2.404 9 F HA 0.699 5.226 4.527 0.000 0.000 0.354 9 F C -1.091 174.694 175.800 -0.025 0.000 1.122 9 F CA -1.197 56.809 58.000 0.011 0.000 1.080 9 F CB 0.516 39.539 39.000 0.038 0.000 1.131 9 F HN 0.296 nan 8.300 nan 0.000 0.471 10 I N 7.813 128.029 120.570 -0.589 0.000 2.433 10 I HA 0.429 4.599 4.170 0.000 0.000 0.292 10 I C -0.666 174.958 176.117 -0.822 0.000 1.001 10 I CA -0.752 60.227 61.300 -0.536 0.000 1.119 10 I CB 1.592 39.372 38.000 -0.366 0.000 1.289 10 I HN 0.743 nan 8.210 nan 0.000 0.438 11 M N 6.462 125.663 119.600 -0.665 0.000 2.267 11 M HA 0.469 4.949 4.480 0.000 0.000 0.289 11 M C -1.609 174.530 176.300 -0.268 0.000 1.043 11 M CA -0.656 54.288 55.300 -0.594 0.000 0.928 11 M CB 2.019 34.133 32.600 -0.811 0.000 1.613 11 M HN 0.226 nan 8.290 nan 0.000 0.450 12 V N 5.677 125.486 119.914 -0.175 0.000 2.455 12 V HA 0.249 4.369 4.120 0.000 0.000 0.273 12 V C 0.341 176.387 176.094 -0.079 0.000 1.045 12 V CA -0.306 61.948 62.300 -0.077 0.000 0.976 12 V CB 0.709 32.514 31.823 -0.031 0.000 0.993 12 V HN 0.846 nan 8.190 nan 0.000 0.475 13 K N 5.519 125.896 120.400 -0.039 0.000 2.118 13 K HA 0.237 4.557 4.320 0.000 0.000 0.240 13 K C -1.554 175.013 176.600 -0.055 0.000 1.035 13 K CA -1.336 54.935 56.287 -0.027 0.000 0.899 13 K CB 0.219 32.761 32.500 0.070 0.000 1.085 13 K HN 0.274 nan 8.250 nan 0.000 0.498 14 P HA -0.225 nan 4.420 nan 0.000 0.216 14 P C 0.483 177.751 177.300 -0.052 0.000 1.150 14 P CA 1.467 64.453 63.100 -0.191 0.000 0.843 14 P CB 0.054 31.505 31.700 -0.415 0.000 0.787 15 D N -1.235 119.205 120.400 0.066 0.000 2.219 15 D HA -0.075 4.565 4.640 0.000 0.000 0.205 15 D C 2.118 178.438 176.300 0.034 0.000 0.970 15 D CA 1.471 55.525 54.000 0.089 0.000 0.851 15 D CB -1.388 39.505 40.800 0.156 0.000 0.943 15 D HN 0.161 nan 8.370 nan 0.000 0.488 16 G N 0.920 109.732 108.800 0.020 0.000 2.403 16 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 16 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 16 G C 1.870 176.753 174.900 -0.028 0.000 1.154 16 G CA 0.714 45.809 45.100 -0.010 0.000 0.784 16 G HN 0.274 nan 8.290 nan 0.000 0.538 17 V N 0.398 120.304 119.914 -0.014 0.000 2.307 17 V HA -0.159 3.961 4.120 0.000 0.000 0.245 17 V C 2.960 179.049 176.094 -0.009 0.000 1.045 17 V CA 1.660 63.960 62.300 -0.000 0.000 1.024 17 V CB -0.346 31.513 31.823 0.059 0.000 0.651 17 V HN 0.275 nan 8.190 nan 0.000 0.449 18 Q N 0.170 119.965 119.800 -0.008 0.000 2.135 18 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 18 Q C 2.191 178.186 176.000 -0.008 0.000 0.981 18 Q CA 1.402 57.204 55.803 -0.002 0.000 0.856 18 Q CB -0.266 28.476 28.738 0.007 0.000 0.902 18 Q HN 0.594 nan 8.270 nan 0.000 0.425 19 R N -0.485 120.005 120.500 -0.017 0.000 2.320 19 R HA 0.134 4.474 4.340 0.000 0.000 0.211 19 R C 0.742 177.002 176.300 -0.067 0.000 0.931 19 R CA 0.457 56.538 56.100 -0.031 0.000 1.071 19 R CB 0.185 30.472 30.300 -0.022 0.000 1.025 19 R HN 0.286 nan 8.270 nan 0.000 0.495 20 G N 1.509 110.268 108.800 -0.069 0.000 2.295 20 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 20 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 20 G C 0.349 175.164 174.900 -0.142 0.000 1.055 20 G CA -0.050 44.995 45.100 -0.091 0.000 0.922 20 G HN 0.347 nan 8.290 nan 0.000 0.503 21 L N -0.509 120.617 121.223 -0.161 0.000 2.640 21 L HA 0.142 4.482 4.340 0.000 0.000 0.230 21 L C 2.521 179.301 176.870 -0.149 0.000 1.123 21 L CA -0.164 54.530 54.840 -0.242 0.000 0.900 21 L CB 0.224 42.099 42.059 -0.307 0.000 1.146 21 L HN 0.221 nan 8.230 nan 0.000 0.484 22 V N 0.808 120.664 119.914 -0.097 0.000 2.233 22 V HA -0.256 3.864 4.120 0.000 0.000 0.247 22 V C 2.614 178.695 176.094 -0.022 0.000 1.050 22 V CA 2.426 64.694 62.300 -0.054 0.000 1.010 22 V CB -1.126 30.652 31.823 -0.075 0.000 0.637 22 V HN 0.591 nan 8.190 nan 0.000 0.444 23 G N -0.516 108.260 108.800 -0.039 0.000 2.422 23 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 23 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 23 G C 1.645 176.552 174.900 0.012 0.000 1.146 23 G CA 0.778 45.875 45.100 -0.004 0.000 0.769 23 G HN 0.500 nan 8.290 nan 0.000 0.547 24 K N -0.109 120.268 120.400 -0.038 0.000 2.026 24 K HA 0.040 4.360 4.320 0.000 0.000 0.208 24 K C 2.412 179.038 176.600 0.044 0.000 1.048 24 K CA 0.931 57.202 56.287 -0.027 0.000 0.929 24 K CB -0.237 32.158 32.500 -0.174 0.000 0.713 24 K HN 0.306 nan 8.250 nan 0.000 0.439 25 I N 1.126 121.721 120.570 0.041 0.000 2.226 25 I HA -0.278 3.892 4.170 0.000 0.000 0.245 25 I C 2.258 178.510 176.117 0.226 0.000 1.100 25 I CA 1.253 62.635 61.300 0.137 0.000 1.374 25 I CB -0.172 37.898 38.000 0.117 0.000 1.057 25 I HN 0.123 nan 8.210 nan 0.000 0.413 26 I N 0.144 120.844 120.570 0.217 0.000 2.315 26 I HA -0.271 3.899 4.170 0.000 0.000 0.248 26 I C 2.549 178.827 176.117 0.268 0.000 1.117 26 I CA 1.240 62.744 61.300 0.339 0.000 1.404 26 I CB -0.413 37.774 38.000 0.312 0.000 1.071 26 I HN 0.288 nan 8.210 nan 0.000 0.419 27 E N 0.976 121.272 120.200 0.160 0.000 2.085 27 E HA -0.233 4.117 4.350 0.000 0.000 0.194 27 E C 2.367 178.994 176.600 0.044 0.000 0.994 27 E CA 1.090 57.553 56.400 0.106 0.000 0.801 27 E CB 0.088 29.830 29.700 0.070 0.000 0.743 27 E HN 0.344 nan 8.360 nan 0.000 0.453 28 R N -0.317 120.183 120.500 -0.001 0.000 2.091 28 R HA -0.156 4.184 4.340 0.000 0.000 0.238 28 R C 2.268 178.373 176.300 -0.325 0.000 1.136 28 R CA 1.151 57.154 56.100 -0.161 0.000 0.959 28 R CB -0.690 29.473 30.300 -0.229 0.000 0.856 28 R HN 0.254 nan 8.270 nan 0.000 0.437 29 F N 1.124 120.900 119.950 -0.290 0.000 2.206 29 F HA -0.063 4.464 4.527 0.000 0.000 0.298 29 F C 2.455 178.077 175.800 -0.297 0.000 1.090 29 F CA 1.048 58.713 58.000 -0.558 0.000 1.323 29 F CB -0.217 37.784 39.000 -1.666 0.000 1.028 29 F HN 0.071 nan 8.300 nan 0.000 0.492 30 E N 0.157 120.406 120.200 0.082 0.000 2.051 30 E HA -0.271 4.079 4.350 0.000 0.000 0.192 30 E C 2.252 178.910 176.600 0.098 0.000 0.991 30 E CA 1.388 57.928 56.400 0.233 0.000 0.799 30 E CB -0.383 29.483 29.700 0.276 0.000 0.748 30 E HN 0.554 nan 8.360 nan 0.000 0.449 31 Q N 1.153 120.968 119.800 0.024 0.000 2.291 31 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 31 Q C 1.861 177.812 176.000 -0.081 0.000 0.976 31 Q CA 1.429 57.219 55.803 -0.021 0.000 0.875 31 Q CB -0.090 28.628 28.738 -0.033 0.000 0.927 31 Q HN -0.069 nan 8.270 nan 0.000 0.450 32 K N 0.402 120.725 120.400 -0.128 0.000 2.228 32 K HA 0.009 4.330 4.320 0.000 0.000 0.202 32 K C 1.132 177.537 176.600 -0.326 0.000 1.051 32 K CA 1.561 57.708 56.287 -0.233 0.000 0.960 32 K CB -0.125 32.214 32.500 -0.268 0.000 0.743 32 K HN 0.472 nan 8.250 nan 0.000 0.458 33 G N -1.488 107.187 108.800 -0.208 0.000 2.192 33 G HA2 -0.178 3.782 3.960 0.000 0.000 0.193 33 G HA3 -0.178 3.782 3.960 0.000 0.000 0.193 33 G C -0.163 174.665 174.900 -0.119 0.000 0.999 33 G CA -0.170 44.803 45.100 -0.212 0.000 0.659 33 G HN 0.120 nan 8.290 nan 0.000 0.503 34 F N 1.636 121.677 119.950 0.152 0.000 2.459 34 F HA 0.516 5.043 4.527 0.000 0.000 0.346 34 F C 1.006 177.117 175.800 0.518 0.000 1.128 34 F CA -0.382 57.808 58.000 0.316 0.000 1.268 34 F CB 0.958 40.158 39.000 0.334 0.000 1.161 34 F HN -0.064 nan 8.300 nan 0.000 0.583 35 K N 3.428 124.228 120.400 0.667 0.000 2.211 35 K HA 0.332 4.652 4.320 0.000 0.000 0.275 35 K C -1.026 175.777 176.600 0.338 0.000 1.024 35 K CA -0.899 55.645 56.287 0.427 0.000 0.887 35 K CB 0.954 33.494 32.500 0.068 0.000 1.084 35 K HN 0.548 nan 8.250 nan 0.000 0.463 36 L N 5.637 126.932 121.223 0.121 0.000 2.410 36 L HA 0.055 4.395 4.340 0.000 0.000 0.273 36 L C 0.252 177.063 176.870 -0.100 0.000 1.144 36 L CA 0.536 55.039 54.840 -0.562 0.000 0.863 36 L CB 1.276 42.975 42.059 -0.600 0.000 1.140 36 L HN 0.589 nan 8.230 nan 0.000 0.463 37 V N 4.480 124.226 119.914 -0.280 0.000 3.307 37 V HA 0.547 4.667 4.120 0.000 0.000 0.244 37 V C 0.534 176.475 176.094 -0.255 0.000 1.196 37 V CA 0.679 62.903 62.300 -0.127 0.000 1.132 37 V CB 0.199 31.948 31.823 -0.123 0.000 0.875 37 V HN 0.903 nan 8.190 nan 0.000 0.468 38 A N 0.322 122.882 122.820 -0.434 0.000 2.574 38 A HA 0.832 5.152 4.320 0.000 0.000 0.297 38 A C -1.997 175.367 177.584 -0.367 0.000 1.062 38 A CA -0.364 51.367 52.037 -0.511 0.000 0.686 38 A CB 2.308 20.641 19.000 -1.112 0.000 1.285 38 A HN 0.262 nan 8.150 nan 0.000 0.403 39 L N 1.303 122.475 121.223 -0.085 0.000 2.592 39 L HA 0.814 5.154 4.340 0.000 0.000 0.258 39 L C -1.018 175.986 176.870 0.222 0.000 0.926 39 L CA -0.118 54.767 54.840 0.074 0.000 0.885 39 L CB 1.898 43.922 42.059 -0.058 0.000 1.380 39 L HN 1.082 nan 8.230 nan 0.000 0.415 40 K N 2.739 123.296 120.400 0.261 0.000 2.607 40 K HA 0.559 4.879 4.320 0.000 0.000 0.287 40 K C -2.137 174.617 176.600 0.257 0.000 0.996 40 K CA -0.772 55.655 56.287 0.234 0.000 0.876 40 K CB 1.687 34.328 32.500 0.235 0.000 1.496 40 K HN 0.370 nan 8.250 nan 0.000 0.415 41 F N 1.318 121.300 119.950 0.052 0.000 2.467 41 F HA 0.632 5.159 4.527 0.000 0.000 0.336 41 F C -0.955 174.877 175.800 0.052 0.000 1.123 41 F CA -0.031 57.988 58.000 0.033 0.000 0.964 41 F CB 2.163 41.178 39.000 0.025 0.000 1.136 41 F HN 0.758 nan 8.300 nan 0.000 0.447 42 T N 5.275 119.674 114.554 -0.258 0.000 2.821 42 T HA 0.265 4.615 4.350 0.000 0.000 0.306 42 T C -2.411 172.156 174.700 -0.222 0.000 1.313 42 T CA -0.455 61.526 62.100 -0.199 0.000 1.012 42 T CB 0.898 69.760 68.868 -0.010 0.000 1.298 42 T HN 0.589 nan 8.240 nan 0.000 0.502 43 W N 3.629 124.785 121.300 -0.239 0.000 2.329 43 W HA 0.712 5.372 4.660 0.000 0.000 0.312 43 W C -0.263 176.194 176.519 -0.102 0.000 1.054 43 W CA -1.204 56.032 57.345 -0.183 0.000 1.245 43 W CB 0.537 29.894 29.460 -0.173 0.000 1.255 43 W HN 0.881 nan 8.180 nan 0.000 0.436 44 A N 4.635 127.562 122.820 0.177 0.000 2.409 44 A HA 0.416 4.736 4.320 0.000 0.000 0.262 44 A C 0.498 178.185 177.584 0.173 0.000 1.113 44 A CA -0.120 51.999 52.037 0.138 0.000 0.790 44 A CB 0.214 19.307 19.000 0.156 0.000 1.046 44 A HN 0.650 nan 8.150 nan 0.000 0.496 45 S N 2.460 118.186 115.700 0.043 0.000 2.593 45 S HA 0.198 4.668 4.470 0.000 0.000 0.269 45 S C 0.816 175.426 174.600 0.016 0.000 1.334 45 S CA -0.138 58.075 58.200 0.021 0.000 1.015 45 S CB 0.785 63.959 63.200 -0.043 0.000 0.912 45 S HN 0.669 nan 8.310 nan 0.000 0.541 46 K N 0.747 121.162 120.400 0.025 0.000 2.097 46 K HA -0.135 4.185 4.320 0.000 0.000 0.205 46 K C 2.199 178.813 176.600 0.024 0.000 1.050 46 K CA 1.450 57.757 56.287 0.033 0.000 0.938 46 K CB -0.269 32.248 32.500 0.028 0.000 0.718 46 K HN 0.861 nan 8.250 nan 0.000 0.442 47 E N 1.295 121.493 120.200 -0.004 0.000 2.049 47 E HA -0.251 4.099 4.350 0.000 0.000 0.198 47 E C 2.077 178.650 176.600 -0.045 0.000 1.007 47 E CA 1.235 57.627 56.400 -0.013 0.000 0.809 47 E CB -0.044 29.634 29.700 -0.038 0.000 0.749 47 E HN 0.133 nan 8.360 nan 0.000 0.450 48 L N 0.976 122.128 121.223 -0.118 0.000 2.046 48 L HA -0.153 4.187 4.340 0.000 0.000 0.208 48 L C 2.235 178.997 176.870 -0.179 0.000 1.077 48 L CA 1.587 56.277 54.840 -0.250 0.000 0.747 48 L CB -0.468 41.327 42.059 -0.440 0.000 0.896 48 L HN 0.242 nan 8.230 nan 0.000 0.432 49 L N -0.698 120.498 121.223 -0.046 0.000 2.131 49 L HA -0.185 4.155 4.340 0.000 0.000 0.210 49 L C 2.437 179.466 176.870 0.266 0.000 1.092 49 L CA 1.348 56.271 54.840 0.137 0.000 0.759 49 L CB -0.618 41.568 42.059 0.212 0.000 0.903 49 L HN 0.360 nan 8.230 nan 0.000 0.435 50 E N 0.049 120.375 120.200 0.210 0.000 2.274 50 E HA -0.173 4.177 4.350 0.000 0.000 0.194 50 E C 2.032 178.802 176.600 0.283 0.000 0.996 50 E CA 0.730 57.343 56.400 0.355 0.000 0.840 50 E CB 0.125 30.007 29.700 0.304 0.000 0.772 50 E HN 0.458 nan 8.360 nan 0.000 0.491 51 K N -0.370 120.105 120.400 0.126 0.000 2.137 51 K HA -0.093 4.227 4.320 0.000 0.000 0.202 51 K C 2.034 178.673 176.600 0.065 0.000 1.052 51 K CA 0.845 57.166 56.287 0.058 0.000 0.961 51 K CB -0.094 32.386 32.500 -0.034 0.000 0.741 51 K HN 0.112 nan 8.250 nan 0.000 0.452 52 H N -0.472 118.565 119.070 -0.055 0.000 2.387 52 H HA -0.115 4.441 4.556 0.000 0.000 0.299 52 H C 0.546 175.785 175.328 -0.148 0.000 1.090 52 H CA 1.640 57.617 56.048 -0.118 0.000 1.332 52 H CB 0.181 29.862 29.762 -0.135 0.000 1.386 52 H HN 0.135 nan 8.280 nan 0.000 0.516 53 Y N -0.375 120.106 120.300 0.302 0.000 2.625 53 Y HA 0.406 4.956 4.550 0.000 0.000 0.285 53 Y C 1.956 178.052 175.900 0.327 0.000 1.168 53 Y CA 0.156 58.457 58.100 0.334 0.000 1.250 53 Y CB -0.345 38.409 38.460 0.489 0.000 1.130 53 Y HN 0.352 nan 8.280 nan 0.000 0.526 54 A N 0.021 122.999 122.820 0.262 0.000 1.958 54 A HA -0.257 4.063 4.320 0.000 0.000 0.221 54 A C 1.914 179.492 177.584 -0.010 0.000 1.178 54 A CA 2.371 54.465 52.037 0.095 0.000 0.642 54 A CB -0.387 18.639 19.000 0.043 0.000 0.816 54 A HN 0.333 nan 8.150 nan 0.000 0.453 55 D N -0.295 120.133 120.400 0.047 0.000 2.263 55 D HA -0.060 4.580 4.640 0.000 0.000 0.208 55 D C 1.489 177.778 176.300 -0.018 0.000 0.971 55 D CA 0.872 54.880 54.000 0.013 0.000 0.867 55 D CB -0.199 40.632 40.800 0.052 0.000 0.929 55 D HN 0.533 nan 8.370 nan 0.000 0.492 56 L N 0.189 121.430 121.223 0.030 0.000 2.607 56 L HA 0.115 4.455 4.340 0.000 0.000 0.228 56 L C 1.964 178.557 176.870 -0.462 0.000 1.123 56 L CA -0.071 54.753 54.840 -0.027 0.000 0.890 56 L CB 0.017 42.259 42.059 0.305 0.000 1.103 56 L HN -0.173 nan 8.230 nan 0.000 0.468 57 S N 1.366 116.552 115.700 -0.856 0.000 2.400 57 S HA -0.286 4.184 4.470 0.000 0.000 0.234 57 S C 2.119 176.262 174.600 -0.762 0.000 1.049 57 S CA 1.817 59.169 58.200 -1.413 0.000 1.039 57 S CB -0.137 62.611 63.200 -0.752 0.000 0.856 57 S HN 0.604 nan 8.310 nan 0.000 0.465 58 A N 0.849 123.413 122.820 -0.426 0.000 2.178 58 A HA 0.152 4.472 4.320 0.000 0.000 0.211 58 A C 0.936 178.374 177.584 -0.244 0.000 1.157 58 A CA 0.058 51.939 52.037 -0.260 0.000 0.780 58 A CB 0.048 18.944 19.000 -0.172 0.000 0.828 58 A HN 0.158 nan 8.150 nan 0.000 0.476 59 R N 0.471 120.760 120.500 -0.351 0.000 2.679 59 R HA 0.136 4.476 4.340 0.000 0.000 0.268 59 R C -1.651 174.410 176.300 -0.399 0.000 1.044 59 R CA -2.204 53.600 56.100 -0.493 0.000 1.105 59 R CB -0.330 29.239 30.300 -1.218 0.000 0.989 59 R HN 0.206 nan 8.270 nan 0.000 0.447 60 P HA -0.116 nan 4.420 nan 0.000 0.223 60 P C 0.870 178.162 177.300 -0.012 0.000 1.151 60 P CA 1.232 64.286 63.100 -0.077 0.000 0.787 60 P CB -0.015 31.690 31.700 0.009 0.000 0.788 61 F N -2.916 117.084 119.950 0.084 0.000 2.743 61 F HA 0.199 4.726 4.527 0.000 0.000 0.297 61 F C 2.002 177.846 175.800 0.073 0.000 1.131 61 F CA -0.806 57.229 58.000 0.057 0.000 1.426 61 F CB -1.721 37.294 39.000 0.026 0.000 1.116 61 F HN -0.274 nan 8.300 nan 0.000 0.583 62 F N 4.092 123.849 119.950 -0.321 0.000 2.045 62 F HA -0.174 4.353 4.527 0.000 0.000 0.297 62 F C -0.469 175.341 175.800 0.018 0.000 1.114 62 F CA 2.194 60.109 58.000 -0.141 0.000 1.207 62 F CB -1.783 37.087 39.000 -0.217 0.000 0.964 62 F HN -0.084 nan 8.300 nan 0.000 0.486 63 P HA -0.099 nan 4.420 nan 0.000 0.218 63 P C 1.777 179.037 177.300 -0.067 0.000 1.148 63 P CA 2.204 65.254 63.100 -0.083 0.000 0.822 63 P CB -0.627 31.107 31.700 0.057 0.000 0.784 64 G N 0.494 109.305 108.800 0.018 0.000 2.408 64 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 64 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 64 G C 1.527 176.454 174.900 0.044 0.000 1.150 64 G CA 0.554 45.683 45.100 0.048 0.000 0.776 64 G HN 0.248 nan 8.290 nan 0.000 0.542 65 L N 0.968 122.198 121.223 0.012 0.000 2.046 65 L HA 0.002 4.342 4.340 0.000 0.000 0.208 65 L C 2.826 179.651 176.870 -0.075 0.000 1.077 65 L CA 1.533 56.351 54.840 -0.037 0.000 0.747 65 L CB -0.598 41.397 42.059 -0.107 0.000 0.896 65 L HN 0.070 nan 8.230 nan 0.000 0.432 66 V N 0.376 120.165 119.914 -0.209 0.000 2.358 66 V HA -0.249 3.871 4.120 0.000 0.000 0.246 66 V C 2.418 178.503 176.094 -0.016 0.000 1.047 66 V CA 1.835 64.055 62.300 -0.135 0.000 1.035 66 V CB -0.980 30.668 31.823 -0.292 0.000 0.658 66 V HN 0.510 nan 8.190 nan 0.000 0.452 67 N N -0.615 118.084 118.700 -0.003 0.000 2.166 67 N HA -0.188 4.552 4.740 0.000 0.000 0.186 67 N C 1.744 177.298 175.510 0.073 0.000 1.019 67 N CA 1.620 54.697 53.050 0.046 0.000 0.856 67 N CB -0.413 38.106 38.487 0.054 0.000 0.993 67 N HN 0.660 nan 8.380 nan 0.000 0.426 68 Y N 1.204 121.508 120.300 0.005 0.000 2.163 68 Y HA -0.011 4.539 4.550 0.000 0.000 0.288 68 Y C 2.080 177.990 175.900 0.017 0.000 1.136 68 Y CA 1.335 59.441 58.100 0.009 0.000 1.147 68 Y CB -0.237 38.216 38.460 -0.012 0.000 0.987 68 Y HN -0.091 nan 8.280 nan 0.000 0.509 69 M N 0.565 120.055 119.600 -0.184 0.000 2.460 69 M HA -0.177 4.303 4.480 0.000 0.000 0.263 69 M C 1.535 177.742 176.300 -0.154 0.000 1.071 69 M CA 1.187 56.377 55.300 -0.184 0.000 1.096 69 M CB -1.234 31.454 32.600 0.146 0.000 1.408 69 M HN 0.518 nan 8.290 nan 0.000 0.463 70 N N 0.245 118.908 118.700 -0.062 0.000 2.280 70 N HA -0.027 4.713 4.740 0.000 0.000 0.192 70 N C 1.047 176.675 175.510 0.197 0.000 1.109 70 N CA 0.413 53.525 53.050 0.103 0.000 0.855 70 N CB 0.479 39.055 38.487 0.148 0.000 0.974 70 N HN 0.270 nan 8.380 nan 0.000 0.482 71 S N -1.157 114.497 115.700 -0.076 0.000 2.593 71 S HA 0.292 4.762 4.470 0.000 0.000 0.217 71 S C 0.734 175.227 174.600 -0.178 0.000 0.966 71 S CA -0.026 58.174 58.200 0.001 0.000 0.914 71 S CB 0.503 63.669 63.200 -0.057 0.000 0.776 71 S HN 0.276 nan 8.310 nan 0.000 0.523 72 G N 0.726 109.096 108.800 -0.718 0.000 2.646 72 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 72 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 72 G C -3.626 170.402 174.900 -1.453 0.000 1.445 72 G CA -1.353 43.075 45.100 -1.121 0.000 0.814 72 G HN 0.046 nan 8.290 nan 0.000 0.495 73 P HA 0.465 nan 4.420 nan 0.000 0.272 73 P C -0.040 176.980 177.300 -0.466 0.000 1.240 73 P CA -0.392 62.168 63.100 -0.900 0.000 0.791 73 P CB 1.296 32.494 31.700 -0.836 0.000 0.978 74 V N -2.266 117.456 119.914 -0.320 0.000 3.130 74 V HA 0.653 4.773 4.120 0.000 0.000 0.310 74 V C -0.833 175.271 176.094 0.017 0.000 1.158 74 V CA -1.029 61.195 62.300 -0.126 0.000 1.029 74 V CB 2.184 33.922 31.823 -0.141 0.000 1.057 74 V HN 0.158 nan 8.190 nan 0.000 0.436 75 V N 3.119 123.046 119.914 0.022 0.000 2.276 75 V HA 0.443 4.563 4.120 0.000 0.000 0.268 75 V C -2.412 173.640 176.094 -0.070 0.000 1.032 75 V CA -1.254 61.090 62.300 0.072 0.000 0.810 75 V CB 1.073 32.953 31.823 0.095 0.000 1.060 75 V HN 0.882 nan 8.190 nan 0.000 0.446 76 P HA 0.515 nan 4.420 nan 0.000 0.284 76 P C -0.809 176.569 177.300 0.130 0.000 1.253 76 P CA -0.316 62.681 63.100 -0.171 0.000 0.800 76 P CB 1.499 33.152 31.700 -0.079 0.000 0.961 77 M N 0.627 120.195 119.600 -0.053 0.000 2.644 77 M HA 0.639 5.119 4.480 0.000 0.000 0.273 77 M C -1.688 174.525 176.300 -0.144 0.000 1.253 77 M CA -1.260 54.020 55.300 -0.033 0.000 0.852 77 M CB 2.067 34.570 32.600 -0.162 0.000 1.708 77 M HN -0.128 nan 8.290 nan 0.000 0.471 78 V N 0.922 120.624 119.914 -0.353 0.000 2.588 78 V HA 0.578 4.698 4.120 0.000 0.000 0.304 78 V C -1.711 174.121 176.094 -0.436 0.000 1.042 78 V CA -0.153 61.989 62.300 -0.264 0.000 0.877 78 V CB 1.796 33.446 31.823 -0.289 0.000 0.996 78 V HN 0.879 nan 8.190 nan 0.000 0.425 79 W N 2.086 123.286 121.300 -0.166 0.000 2.689 79 W HA 0.692 5.352 4.660 0.000 0.000 0.340 79 W C 0.004 176.472 176.519 -0.086 0.000 1.060 79 W CA -0.405 56.860 57.345 -0.134 0.000 1.218 79 W CB 1.615 30.904 29.460 -0.285 0.000 1.410 79 W HN 0.529 nan 8.180 nan 0.000 0.528 80 E N 1.531 121.885 120.200 0.256 0.000 2.222 80 E HA 0.734 5.084 4.350 0.000 0.000 0.267 80 E C -0.235 176.574 176.600 0.349 0.000 0.884 80 E CA -0.635 55.877 56.400 0.186 0.000 0.764 80 E CB 1.752 31.513 29.700 0.101 0.000 1.169 80 E HN 0.650 nan 8.360 nan 0.000 0.413 81 G N 2.123 111.108 108.800 0.308 0.000 2.325 81 G HA2 0.205 4.165 3.960 0.000 0.000 0.297 81 G HA3 0.205 4.165 3.960 0.000 0.000 0.297 81 G C -1.722 173.430 174.900 0.421 0.000 1.448 81 G CA -1.031 44.404 45.100 0.559 0.000 0.838 81 G HN 0.535 nan 8.290 nan 0.000 0.579 82 L N 0.968 122.470 121.223 0.466 0.000 2.584 82 L HA 0.336 4.676 4.340 0.000 0.000 0.272 82 L C 1.063 178.133 176.870 0.333 0.000 1.195 82 L CA 1.088 56.105 54.840 0.295 0.000 0.920 82 L CB -0.836 41.430 42.059 0.345 0.000 1.173 82 L HN 0.810 nan 8.230 nan 0.000 0.489 83 N N 1.966 120.780 118.700 0.190 0.000 2.714 83 N HA -0.243 4.497 4.740 0.000 0.000 0.250 83 N C 1.077 176.667 175.510 0.134 0.000 1.117 83 N CA 0.796 53.937 53.050 0.152 0.000 0.719 83 N CB -0.874 37.706 38.487 0.155 0.000 1.081 83 N HN 0.527 nan 8.380 nan 0.000 0.557 84 V N -0.725 119.224 119.914 0.059 0.000 2.469 84 V HA -0.236 3.884 4.120 0.000 0.000 0.251 84 V C 1.850 177.860 176.094 -0.139 0.000 1.064 84 V CA 2.253 64.404 62.300 -0.248 0.000 1.066 84 V CB -0.081 31.463 31.823 -0.465 0.000 0.667 84 V HN 0.366 nan 8.190 nan 0.000 0.461 85 V N -0.007 119.889 119.914 -0.030 0.000 2.261 85 V HA -0.285 3.835 4.120 0.000 0.000 0.246 85 V C 2.401 178.510 176.094 0.025 0.000 1.047 85 V CA 2.646 64.950 62.300 0.006 0.000 1.015 85 V CB -0.751 31.091 31.823 0.033 0.000 0.642 85 V HN 0.610 nan 8.190 nan 0.000 0.446 86 K N -0.279 120.145 120.400 0.040 0.000 2.025 86 K HA -0.169 4.151 4.320 0.000 0.000 0.207 86 K C 2.160 178.797 176.600 0.062 0.000 1.049 86 K CA 1.962 58.281 56.287 0.052 0.000 0.933 86 K CB -0.309 32.225 32.500 0.057 0.000 0.714 86 K HN 0.479 nan 8.250 nan 0.000 0.438 87 T N 0.004 114.611 114.554 0.088 0.000 2.867 87 T HA -0.062 4.288 4.350 0.000 0.000 0.268 87 T C 1.698 176.454 174.700 0.094 0.000 1.057 87 T CA 1.138 63.314 62.100 0.127 0.000 1.136 87 T CB -0.376 68.663 68.868 0.286 0.000 0.874 87 T HN 0.525 nan 8.240 nan 0.000 0.466 88 G N 1.776 110.606 108.800 0.049 0.000 2.446 88 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 88 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 88 G C 1.755 176.718 174.900 0.107 0.000 1.168 88 G CA 0.268 45.434 45.100 0.112 0.000 0.771 88 G HN 0.363 nan 8.290 nan 0.000 0.551 89 R N 0.017 120.558 120.500 0.069 0.000 2.081 89 R HA -0.096 4.244 4.340 0.000 0.000 0.235 89 R C 2.643 178.969 176.300 0.043 0.000 1.131 89 R CA 1.462 57.597 56.100 0.060 0.000 0.960 89 R CB -0.626 29.706 30.300 0.052 0.000 0.856 89 R HN 0.552 nan 8.270 nan 0.000 0.436 90 Q N 0.691 120.512 119.800 0.035 0.000 2.096 90 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 90 Q C 2.074 178.069 176.000 -0.010 0.000 0.982 90 Q CA 1.657 57.469 55.803 0.015 0.000 0.850 90 Q CB -0.007 28.744 28.738 0.021 0.000 0.901 90 Q HN 0.325 nan 8.270 nan 0.000 0.422 91 M N 0.120 119.705 119.600 -0.026 0.000 2.213 91 M HA -0.155 4.326 4.480 0.000 0.000 0.263 91 M C 2.085 178.350 176.300 -0.057 0.000 1.062 91 M CA 1.104 56.347 55.300 -0.095 0.000 1.105 91 M CB -0.073 32.380 32.600 -0.244 0.000 1.385 91 M HN 0.267 nan 8.290 nan 0.000 0.417 92 L N -0.409 120.821 121.223 0.012 0.000 2.109 92 L HA 0.070 4.410 4.340 0.000 0.000 0.207 92 L C 1.262 178.144 176.870 0.019 0.000 1.086 92 L CA 0.694 55.560 54.840 0.043 0.000 0.760 92 L CB -1.175 40.929 42.059 0.076 0.000 0.910 92 L HN 0.539 nan 8.230 nan 0.000 0.437 93 G N -0.699 108.107 108.800 0.009 0.000 2.631 93 G HA2 -0.040 3.920 3.960 0.000 0.000 0.504 93 G HA3 -0.040 3.920 3.960 0.000 0.000 0.504 93 G C -0.305 174.602 174.900 0.012 0.000 1.306 93 G CA -0.563 44.537 45.100 -0.000 0.000 0.897 93 G HN 0.459 nan 8.290 nan 0.000 0.520 94 A N -0.746 122.078 122.820 0.006 0.000 2.425 94 A HA 0.615 4.935 4.320 0.000 0.000 0.242 94 A C 1.805 179.399 177.584 0.016 0.000 1.077 94 A CA 1.472 53.516 52.037 0.012 0.000 0.781 94 A CB 0.045 19.047 19.000 0.004 0.000 1.020 94 A HN 1.712 nan 8.150 nan 0.000 0.494 95 T N 1.049 115.616 114.554 0.022 0.000 2.665 95 T HA -0.137 4.213 4.350 0.000 0.000 0.268 95 T C 1.131 175.837 174.700 0.009 0.000 1.035 95 T CA 1.867 63.981 62.100 0.024 0.000 1.151 95 T CB -0.321 68.563 68.868 0.027 0.000 0.862 95 T HN 0.709 nan 8.240 nan 0.000 0.438 96 N N 1.624 120.323 118.700 -0.001 0.000 2.406 96 N HA 0.130 4.870 4.740 0.000 0.000 0.251 96 N C -2.202 173.303 175.510 -0.007 0.000 1.069 96 N CA -2.221 50.822 53.050 -0.011 0.000 0.947 96 N CB 1.627 40.105 38.487 -0.016 0.000 1.111 96 N HN -0.028 nan 8.380 nan 0.000 0.497 97 P HA -0.144 nan 4.420 nan 0.000 0.216 97 P C 0.727 178.019 177.300 -0.013 0.000 1.150 97 P CA 1.446 64.543 63.100 -0.005 0.000 0.843 97 P CB 0.190 31.890 31.700 0.001 0.000 0.787 98 A N -0.489 122.323 122.820 -0.015 0.000 2.070 98 A HA -0.187 4.133 4.320 0.000 0.000 0.220 98 A C 1.698 179.272 177.584 -0.016 0.000 1.159 98 A CA 1.831 53.858 52.037 -0.016 0.000 0.656 98 A CB -1.033 17.958 19.000 -0.016 0.000 0.800 98 A HN 0.117 nan 8.150 nan 0.000 0.453 99 D N -0.289 120.102 120.400 -0.014 0.000 2.350 99 D HA 0.098 4.738 4.640 0.000 0.000 0.213 99 D C 0.100 176.391 176.300 -0.015 0.000 1.031 99 D CA 0.254 54.247 54.000 -0.013 0.000 0.861 99 D CB 0.118 40.913 40.800 -0.008 0.000 0.926 99 D HN 0.221 nan 8.370 nan 0.000 0.520 100 S N 0.910 116.599 115.700 -0.018 0.000 2.528 100 S HA 0.229 4.699 4.470 0.000 0.000 0.277 100 S C 0.623 175.201 174.600 -0.037 0.000 1.297 100 S CA -0.416 57.770 58.200 -0.024 0.000 1.052 100 S CB 1.023 64.208 63.200 -0.024 0.000 0.917 100 S HN 0.114 nan 8.310 nan 0.000 0.492 101 L N 4.073 125.271 121.223 -0.041 0.000 2.418 101 L HA 0.351 4.691 4.340 0.000 0.000 0.265 101 L C -2.216 174.610 176.870 -0.072 0.000 1.143 101 L CA -2.322 52.489 54.840 -0.049 0.000 0.809 101 L CB 0.149 42.183 42.059 -0.042 0.000 1.124 101 L HN 0.296 nan 8.230 nan 0.000 0.456 102 P HA 0.068 nan 4.420 nan 0.000 0.265 102 P C 0.607 177.842 177.300 -0.109 0.000 1.193 102 P CA 0.772 63.809 63.100 -0.104 0.000 0.765 102 P CB 0.809 32.458 31.700 -0.085 0.000 0.823 103 G N 1.301 110.012 108.800 -0.147 0.000 2.259 103 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 103 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 103 G C 0.377 175.191 174.900 -0.144 0.000 1.001 103 G CA 0.205 45.223 45.100 -0.136 0.000 0.627 103 G HN 0.777 nan 8.290 nan 0.000 0.501 104 T N -0.748 113.725 114.554 -0.135 0.000 2.847 104 T HA 0.720 5.070 4.350 0.000 0.000 0.279 104 T C 1.715 176.334 174.700 -0.135 0.000 0.984 104 T CA -0.098 61.935 62.100 -0.111 0.000 0.988 104 T CB 1.655 70.480 68.868 -0.070 0.000 1.040 104 T HN 0.196 nan 8.240 nan 0.000 0.528 105 I N 0.397 120.931 120.570 -0.060 0.000 2.179 105 I HA -0.127 4.043 4.170 0.000 0.000 0.242 105 I C 3.069 179.217 176.117 0.050 0.000 1.088 105 I CA 1.253 62.577 61.300 0.039 0.000 1.357 105 I CB -0.279 37.802 38.000 0.135 0.000 1.051 105 I HN 0.663 nan 8.210 nan 0.000 0.409 106 R N 0.458 120.976 120.500 0.030 0.000 2.115 106 R HA -0.044 4.296 4.340 0.000 0.000 0.226 106 R C 2.398 178.682 176.300 -0.026 0.000 1.100 106 R CA 1.186 57.306 56.100 0.034 0.000 0.980 106 R CB -0.571 29.748 30.300 0.032 0.000 0.875 106 R HN 0.425 nan 8.270 nan 0.000 0.445 107 G N 1.262 110.017 108.800 -0.075 0.000 2.418 107 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 107 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 107 G C 0.846 175.646 174.900 -0.167 0.000 1.158 107 G CA 0.887 45.926 45.100 -0.101 0.000 0.771 107 G HN 0.206 nan 8.290 nan 0.000 0.545 108 D N -0.092 120.114 120.400 -0.322 0.000 2.213 108 D HA 0.040 4.680 4.640 0.000 0.000 0.205 108 D C 1.477 177.468 176.300 -0.514 0.000 0.961 108 D CA 0.576 54.239 54.000 -0.562 0.000 0.853 108 D CB -0.074 40.088 40.800 -1.063 0.000 0.967 108 D HN 0.393 nan 8.370 nan 0.000 0.496 109 F N -0.009 119.936 119.950 -0.009 0.000 2.682 109 F HA 0.206 4.733 4.527 0.000 0.000 0.308 109 F C 0.975 176.774 175.800 -0.002 0.000 1.093 109 F CA -0.811 57.186 58.000 -0.004 0.000 1.244 109 F CB 0.014 39.014 39.000 -0.001 0.000 1.052 109 F HN -0.008 nan 8.300 nan 0.000 0.573 110 C N -2.026 117.359 119.300 0.141 0.000 3.340 110 C HA 0.736 5.196 4.460 0.000 0.000 0.333 110 C C 0.839 175.853 174.990 0.039 0.000 1.464 110 C CA -0.846 58.225 59.018 0.088 0.000 1.337 110 C CB 1.170 28.961 27.740 0.086 0.000 1.740 110 C HN 0.233 nan 8.230 nan 0.000 0.450 111 I N -0.319 120.264 120.570 0.022 0.000 3.878 111 I HA 0.214 4.384 4.170 0.000 0.000 0.273 111 I C 0.707 176.819 176.117 -0.009 0.000 1.165 111 I CA 0.217 61.519 61.300 0.004 0.000 1.360 111 I CB -0.006 37.995 38.000 0.002 0.000 1.539 111 I HN 0.771 nan 8.210 nan 0.000 0.447 112 Q N 1.185 120.974 119.800 -0.018 0.000 2.235 112 Q HA 0.229 4.569 4.340 0.000 0.000 0.256 112 Q C 0.726 176.699 176.000 -0.046 0.000 0.951 112 Q CA -0.184 55.597 55.803 -0.036 0.000 0.890 112 Q CB 2.940 31.648 28.738 -0.049 0.000 1.279 112 Q HN 0.112 nan 8.270 nan 0.000 0.444 113 V N 3.690 123.571 119.914 -0.055 0.000 2.392 113 V HA -0.146 3.974 4.120 0.000 0.000 0.249 113 V C 1.426 177.466 176.094 -0.090 0.000 1.059 113 V CA 2.761 65.024 62.300 -0.062 0.000 1.051 113 V CB -0.467 31.315 31.823 -0.068 0.000 0.658 113 V HN 0.985 nan 8.190 nan 0.000 0.455 114 G N -0.438 108.282 108.800 -0.133 0.000 2.679 114 G HA2 -0.050 3.910 3.960 0.000 0.000 0.212 114 G HA3 -0.050 3.910 3.960 0.000 0.000 0.212 114 G C 0.941 175.685 174.900 -0.260 0.000 1.137 114 G CA -0.057 44.918 45.100 -0.208 0.000 0.787 114 G HN 0.425 nan 8.290 nan 0.000 0.534 115 R N 0.805 121.217 120.500 -0.147 0.000 2.674 115 R HA 0.117 4.457 4.340 0.000 0.000 0.270 115 R C -0.154 176.143 176.300 -0.005 0.000 1.492 115 R CA -0.406 55.642 56.100 -0.086 0.000 1.624 115 R CB 0.033 30.285 30.300 -0.081 0.000 1.307 115 R HN 0.386 nan 8.270 nan 0.000 0.683 116 N N 1.379 120.089 118.700 0.017 0.000 2.376 116 N HA -0.007 4.733 4.740 0.000 0.000 0.249 116 N C 1.232 176.783 175.510 0.068 0.000 1.140 116 N CA -0.212 52.862 53.050 0.039 0.000 0.870 116 N CB -0.465 38.038 38.487 0.027 0.000 1.124 116 N HN 0.587 nan 8.380 nan 0.000 0.505 117 I N -3.955 116.661 120.570 0.078 0.000 3.349 117 I HA -0.419 3.752 4.170 0.000 0.000 0.216 117 I C -0.158 175.994 176.117 0.059 0.000 0.537 117 I CA 1.474 62.818 61.300 0.074 0.000 1.300 117 I CB -1.203 36.840 38.000 0.071 0.000 1.051 117 I HN 0.335 nan 8.210 nan 0.000 0.335 121 S N 0.572 116.359 115.700 0.146 0.000 2.558 121 S HA 0.154 4.624 4.470 0.000 0.000 0.291 121 S C 1.235 175.895 174.600 0.099 0.000 1.306 121 S CA 0.694 58.984 58.200 0.150 0.000 1.056 121 S CB 1.042 64.338 63.200 0.159 0.000 0.836 121 S HN 0.832 nan 8.310 nan 0.000 0.504 122 D N 0.247 120.700 120.400 0.089 0.000 2.348 122 D HA 0.328 4.968 4.640 0.000 0.000 0.211 122 D C 0.309 176.644 176.300 0.058 0.000 0.998 122 D CA 0.314 54.356 54.000 0.070 0.000 0.873 122 D CB 0.068 40.909 40.800 0.068 0.000 0.925 122 D HN 0.527 nan 8.370 nan 0.000 0.524 123 A N -0.843 122.011 122.820 0.058 0.000 2.586 123 A HA 0.476 4.796 4.320 0.000 0.000 0.290 123 A C 0.682 178.295 177.584 0.049 0.000 1.086 123 A CA -0.338 51.728 52.037 0.048 0.000 0.665 123 A CB 0.760 19.784 19.000 0.041 0.000 1.279 123 A HN -0.116 nan 8.150 nan 0.000 0.423 124 V N 0.589 120.527 119.914 0.041 0.000 2.332 124 V HA -0.211 3.909 4.120 0.000 0.000 0.248 124 V C 2.402 178.520 176.094 0.039 0.000 1.055 124 V CA 2.898 65.222 62.300 0.040 0.000 1.038 124 V CB -0.957 30.886 31.823 0.032 0.000 0.651 124 V HN 0.965 nan 8.190 nan 0.000 0.450 125 E N 1.127 121.347 120.200 0.033 0.000 2.038 125 E HA -0.188 4.162 4.350 0.000 0.000 0.195 125 E C 2.440 179.058 176.600 0.030 0.000 1.000 125 E CA 1.889 58.306 56.400 0.028 0.000 0.803 125 E CB -0.684 29.030 29.700 0.024 0.000 0.750 125 E HN 0.759 nan 8.360 nan 0.000 0.448 126 S N 0.334 116.055 115.700 0.035 0.000 2.428 126 S HA 0.026 4.496 4.470 0.000 0.000 0.230 126 S C 2.168 176.800 174.600 0.052 0.000 1.014 126 S CA 0.754 58.974 58.200 0.034 0.000 0.957 126 S CB -0.282 62.938 63.200 0.033 0.000 0.784 126 S HN 0.290 nan 8.310 nan 0.000 0.499 127 A N 2.115 124.979 122.820 0.072 0.000 1.902 127 A HA -0.090 4.231 4.320 0.000 0.000 0.217 127 A C 2.174 179.807 177.584 0.082 0.000 1.181 127 A CA 1.477 53.576 52.037 0.104 0.000 0.623 127 A CB -0.686 18.373 19.000 0.099 0.000 0.818 127 A HN 0.636 nan 8.150 nan 0.000 0.443 128 E N -0.464 119.770 120.200 0.057 0.000 2.077 128 E HA -0.216 4.134 4.350 0.000 0.000 0.193 128 E C 2.109 178.732 176.600 0.038 0.000 0.989 128 E CA 1.401 57.829 56.400 0.046 0.000 0.800 128 E CB -0.143 29.577 29.700 0.034 0.000 0.746 128 E HN 0.685 nan 8.360 nan 0.000 0.452 129 K N 1.267 121.684 120.400 0.027 0.000 2.057 129 K HA -0.197 4.123 4.320 0.000 0.000 0.206 129 K C 1.863 178.470 176.600 0.011 0.000 1.050 129 K CA 1.432 57.727 56.287 0.014 0.000 0.935 129 K CB 0.085 32.587 32.500 0.004 0.000 0.715 129 K HN 0.055 nan 8.250 nan 0.000 0.439 130 E N 0.552 120.755 120.200 0.004 0.000 2.077 130 E HA -0.169 4.181 4.350 0.000 0.000 0.193 130 E C 2.088 178.620 176.600 -0.114 0.000 0.989 130 E CA 1.404 57.768 56.400 -0.059 0.000 0.800 130 E CB -0.115 29.498 29.700 -0.145 0.000 0.746 130 E HN 0.348 nan 8.360 nan 0.000 0.452 131 I N 1.184 121.746 120.570 -0.014 0.000 2.208 131 I HA -0.290 3.880 4.170 0.000 0.000 0.245 131 I C 2.518 178.744 176.117 0.182 0.000 1.097 131 I CA 1.070 62.461 61.300 0.151 0.000 1.363 131 I CB -0.293 37.801 38.000 0.157 0.000 1.051 131 I HN 0.088 nan 8.210 nan 0.000 0.413 132 A N 0.471 123.345 122.820 0.090 0.000 1.969 132 A HA -0.118 4.202 4.320 0.000 0.000 0.218 132 A C 2.314 179.906 177.584 0.014 0.000 1.169 132 A CA 1.235 53.309 52.037 0.062 0.000 0.635 132 A CB -0.645 18.373 19.000 0.029 0.000 0.810 132 A HN 0.378 nan 8.150 nan 0.000 0.445 133 L N -2.646 118.561 121.223 -0.026 0.000 2.044 133 L HA -0.164 4.176 4.340 0.000 0.000 0.205 133 L C 2.459 179.134 176.870 -0.324 0.000 1.075 133 L CA 1.217 55.951 54.840 -0.176 0.000 0.747 133 L CB -0.294 41.645 42.059 -0.200 0.000 0.903 133 L HN 0.641 nan 8.230 nan 0.000 0.435 134 W N -1.512 119.639 121.300 -0.247 0.000 2.640 134 W HA 0.088 4.748 4.660 0.000 0.000 0.268 134 W C 0.401 176.617 176.519 -0.505 0.000 1.263 134 W CA -0.217 56.899 57.345 -0.380 0.000 1.344 134 W CB 0.100 29.265 29.460 -0.492 0.000 1.093 134 W HN -0.169 nan 8.180 nan 0.000 0.603 135 F N -0.216 119.822 119.950 0.146 0.000 2.603 135 F HA 0.329 4.856 4.527 0.000 0.000 0.317 135 F C 0.136 175.964 175.800 0.046 0.000 1.066 135 F CA -1.349 56.714 58.000 0.105 0.000 0.941 135 F CB 0.945 40.017 39.000 0.121 0.000 1.291 135 F HN -0.424 nan 8.300 nan 0.000 0.472 136 N N 0.508 119.361 118.700 0.255 0.000 2.482 136 N HA 0.175 4.915 4.740 0.000 0.000 0.279 136 N C 0.550 176.143 175.510 0.139 0.000 1.182 136 N CA -0.704 52.430 53.050 0.140 0.000 0.969 136 N CB 1.164 39.707 38.487 0.094 0.000 1.201 136 N HN 0.565 nan 8.380 nan 0.000 0.523 137 E N 1.184 121.434 120.200 0.084 0.000 2.097 137 E HA -0.238 4.112 4.350 0.000 0.000 0.196 137 E C 0.871 177.503 176.600 0.052 0.000 1.000 137 E CA 1.439 57.874 56.400 0.059 0.000 0.804 137 E CB -0.076 29.648 29.700 0.040 0.000 0.740 137 E HN 0.511 nan 8.360 nan 0.000 0.454 138 K N 0.714 121.149 120.400 0.057 0.000 2.280 138 K HA -0.118 4.202 4.320 0.000 0.000 0.202 138 K C 1.850 178.483 176.600 0.056 0.000 1.047 138 K CA 0.916 57.232 56.287 0.049 0.000 0.942 138 K CB -0.058 32.470 32.500 0.047 0.000 0.739 138 K HN 0.217 nan 8.250 nan 0.000 0.457 139 E N 0.725 120.979 120.200 0.091 0.000 2.435 139 E HA 0.024 4.374 4.350 0.000 0.000 0.195 139 E C -0.033 176.554 176.600 -0.022 0.000 1.029 139 E CA 0.090 56.550 56.400 0.100 0.000 0.865 139 E CB 0.130 30.010 29.700 0.300 0.000 0.833 139 E HN 0.228 nan 8.360 nan 0.000 0.510 140 L N 2.345 123.545 121.223 -0.038 0.000 2.278 140 L HA 0.207 4.547 4.340 0.000 0.000 0.287 140 L C -0.246 176.608 176.870 -0.027 0.000 1.072 140 L CA -0.593 54.192 54.840 -0.091 0.000 0.819 140 L CB 1.017 43.033 42.059 -0.071 0.000 1.176 140 L HN -0.149 nan 8.230 nan 0.000 0.435 141 V N 2.343 122.247 119.914 -0.018 0.000 2.465 141 V HA 0.230 4.351 4.120 0.000 0.000 0.279 141 V C 0.580 176.785 176.094 0.185 0.000 1.045 141 V CA -0.349 61.986 62.300 0.057 0.000 0.938 141 V CB 1.545 33.368 31.823 0.001 0.000 0.986 141 V HN 0.808 nan 8.190 nan 0.000 0.467 142 T N 6.143 120.804 114.554 0.179 0.000 2.758 142 T HA 0.641 4.992 4.350 0.000 0.000 0.285 142 T C -0.869 174.011 174.700 0.301 0.000 0.981 142 T CA -0.445 61.766 62.100 0.185 0.000 0.965 142 T CB 0.512 69.426 68.868 0.076 0.000 0.927 142 T HN 0.822 nan 8.240 nan 0.000 0.448 143 W N 1.891 123.189 121.300 -0.003 0.000 2.988 143 W HA 0.590 5.250 4.660 0.000 0.000 0.355 143 W C -1.989 174.545 176.519 0.025 0.000 1.233 143 W CA -1.113 56.237 57.345 0.008 0.000 1.176 143 W CB 0.455 29.917 29.460 0.004 0.000 1.477 143 W HN 0.486 nan 8.180 nan 0.000 0.582 144 T N 2.780 117.338 114.554 0.007 0.000 2.815 144 T HA 0.415 4.765 4.350 0.000 0.000 0.289 144 T C -2.570 172.046 174.700 -0.140 0.000 1.000 144 T CA -0.988 60.999 62.100 -0.187 0.000 0.958 144 T CB 1.591 70.439 68.868 -0.033 0.000 0.944 144 T HN -0.040 nan 8.240 nan 0.000 0.442 145 P HA 0.285 nan 4.420 nan 0.000 0.271 145 P C 0.595 177.930 177.300 0.059 0.000 1.216 145 P CA -0.331 62.700 63.100 -0.115 0.000 0.771 145 P CB 0.574 32.160 31.700 -0.190 0.000 0.864 146 A N 3.539 126.451 122.820 0.154 0.000 2.019 146 A HA -0.078 4.242 4.320 0.000 0.000 0.219 146 A C 1.849 179.531 177.584 0.163 0.000 1.164 146 A CA 1.800 53.923 52.037 0.144 0.000 0.644 146 A CB -1.102 17.989 19.000 0.151 0.000 0.805 146 A HN 0.555 nan 8.150 nan 0.000 0.449 147 A N -0.834 122.085 122.820 0.164 0.000 2.307 147 A HA 0.180 4.500 4.320 0.000 0.000 0.218 147 A C 1.762 179.451 177.584 0.176 0.000 1.228 147 A CA 0.823 52.997 52.037 0.230 0.000 0.857 147 A CB -0.369 18.733 19.000 0.171 0.000 0.897 147 A HN 0.507 nan 8.150 nan 0.000 0.495 148 K N 0.640 121.092 120.400 0.087 0.000 2.077 148 K HA -0.254 4.066 4.320 0.000 0.000 0.213 148 K C 0.595 177.203 176.600 0.013 0.000 1.051 148 K CA 2.076 58.396 56.287 0.055 0.000 0.929 148 K CB -0.191 32.329 32.500 0.033 0.000 0.715 148 K HN 0.399 nan 8.250 nan 0.000 0.451 149 D N -1.252 119.082 120.400 -0.109 0.000 2.371 149 D HA -0.110 4.530 4.640 0.000 0.000 0.221 149 D C 0.853 176.824 176.300 -0.548 0.000 0.986 149 D CA 0.765 54.566 54.000 -0.332 0.000 0.899 149 D CB -0.107 40.413 40.800 -0.465 0.000 0.902 149 D HN 0.433 nan 8.370 nan 0.000 0.530 150 W N -0.290 120.996 121.300 -0.024 0.000 3.127 150 W HA 0.344 5.004 4.660 0.000 0.000 0.344 150 W C 1.793 178.248 176.519 -0.108 0.000 1.151 150 W CA -0.376 56.939 57.345 -0.049 0.000 1.765 150 W CB 0.286 29.721 29.460 -0.041 0.000 1.085 150 W HN -0.122 nan 8.180 nan 0.000 0.596 151 I N -2.048 118.501 120.570 -0.036 0.000 3.616 151 I HA 0.067 4.237 4.170 0.000 0.000 0.296 151 I C -0.282 175.562 176.117 -0.455 0.000 1.226 151 I CA 0.363 61.489 61.300 -0.289 0.000 1.394 151 I CB 0.279 38.012 38.000 -0.446 0.000 1.171 151 I HN -0.302 nan 8.210 nan 0.000 0.442 152 Y N 1.069 121.341 120.300 -0.048 0.000 2.485 152 Y HA 0.402 4.952 4.550 0.000 0.000 0.345 152 Y C 0.392 176.240 175.900 -0.085 0.000 0.998 152 Y CA -1.479 56.586 58.100 -0.058 0.000 1.059 152 Y CB 0.888 39.316 38.460 -0.053 0.000 1.234 152 Y HN -0.071 nan 8.280 nan 0.000 0.461 153 E N 0.000 120.270 120.200 0.117 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.413 56.400 0.021 0.000 0.976 153 E CB 0.000 29.715 29.700 0.025 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440