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 1qzh_1_F DATA FIRST_RESID 5 DATA SEQUENCE VIDSLQLNEL LNAGEYKIGE LTFQSIRSSQ ELQKKNTIVN LFGIVKDFTP DATA SEQUENCE SRQSLHGTKD WVTTVYLWDP TCDTSSIGLQ IHLFSKQGND LPVIKQVGQP DATA SEQUENCE LLLHQITLRS YRDRTQGLSK DQFRYALWPD FSSNSKDTLC PQPMPRLMKT DATA SEQUENCE GDKEEQFALL LNKIWDEQTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.087 176.094 -0.013 0.000 1.182 5 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 5 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 6 I N -1.194 119.368 120.570 -0.013 0.000 2.525 6 I HA 0.943 5.091 4.170 -0.037 0.000 0.301 6 I C 0.037 176.128 176.117 -0.044 0.000 0.992 6 I CA -0.694 60.595 61.300 -0.017 0.000 1.162 6 I CB 1.699 39.703 38.000 0.006 0.000 1.332 6 I HN 0.375 nan 8.210 nan 0.000 0.458 7 D N 3.192 123.564 120.400 -0.047 0.000 2.539 7 D HA 0.162 4.780 4.640 -0.037 0.000 0.280 7 D C 1.087 177.340 176.300 -0.079 0.000 1.208 7 D CA -0.239 53.723 54.000 -0.062 0.000 1.088 7 D CB 0.563 41.334 40.800 -0.048 0.000 1.149 7 D HN 0.631 nan 8.370 nan 0.000 0.596 8 S N -1.215 114.438 115.700 -0.078 0.000 2.474 8 S HA -0.132 4.316 4.470 -0.037 0.000 0.235 8 S C 1.704 176.260 174.600 -0.072 0.000 0.997 8 S CA 0.366 58.514 58.200 -0.085 0.000 0.949 8 S CB -0.436 62.723 63.200 -0.068 0.000 0.766 8 S HN 0.427 nan 8.310 nan 0.000 0.517 9 L N 1.124 122.313 121.223 -0.056 0.000 2.202 9 L HA 0.253 4.571 4.340 -0.037 0.000 0.205 9 L C 2.497 179.339 176.870 -0.047 0.000 1.083 9 L CA 1.436 56.249 54.840 -0.046 0.000 0.790 9 L CB -0.749 41.290 42.059 -0.033 0.000 0.942 9 L HN 0.224 nan 8.230 nan 0.000 0.452 10 Q N -0.562 119.211 119.800 -0.045 0.000 2.167 10 Q HA -0.188 4.130 4.340 -0.037 0.000 0.202 10 Q C 2.268 178.236 176.000 -0.052 0.000 0.970 10 Q CA 1.745 57.526 55.803 -0.037 0.000 0.855 10 Q CB -0.237 28.488 28.738 -0.022 0.000 0.911 10 Q HN 0.573 nan 8.270 nan 0.000 0.438 11 L N 1.008 122.184 121.223 -0.077 0.000 2.012 11 L HA -0.248 4.070 4.340 -0.037 0.000 0.210 11 L C 1.835 178.623 176.870 -0.136 0.000 1.073 11 L CA 1.334 56.105 54.840 -0.115 0.000 0.748 11 L CB -0.236 41.694 42.059 -0.214 0.000 0.891 11 L HN 0.256 nan 8.230 nan 0.000 0.431 12 N N -0.006 118.627 118.700 -0.111 0.000 2.120 12 N HA -0.214 4.504 4.740 -0.037 0.000 0.188 12 N C 1.587 177.050 175.510 -0.078 0.000 1.024 12 N CA 1.712 54.705 53.050 -0.096 0.000 0.852 12 N CB -0.258 38.188 38.487 -0.068 0.000 1.003 12 N HN 0.543 nan 8.380 nan 0.000 0.424 13 E N 1.243 121.406 120.200 -0.061 0.000 2.021 13 E HA -0.173 4.155 4.350 -0.037 0.000 0.200 13 E C 2.227 178.800 176.600 -0.044 0.000 1.015 13 E CA 1.005 57.381 56.400 -0.040 0.000 0.824 13 E CB -0.319 29.364 29.700 -0.027 0.000 0.762 13 E HN 0.260 nan 8.360 nan 0.000 0.454 14 L N 0.828 122.008 121.223 -0.071 0.000 1.944 14 L HA -0.277 4.041 4.340 -0.037 0.000 0.218 14 L C 2.724 179.523 176.870 -0.117 0.000 1.075 14 L CA 1.319 56.104 54.840 -0.092 0.000 0.767 14 L CB -0.859 41.076 42.059 -0.208 0.000 0.890 14 L HN 0.197 nan 8.230 nan 0.000 0.434 15 L N 0.007 121.079 121.223 -0.252 0.000 2.034 15 L HA -0.277 4.041 4.340 -0.037 0.000 0.217 15 L C 1.888 178.742 176.870 -0.026 0.000 1.077 15 L CA 1.345 56.086 54.840 -0.165 0.000 0.769 15 L CB -0.802 41.147 42.059 -0.184 0.000 0.890 15 L HN 0.456 nan 8.230 nan 0.000 0.435 16 N N 0.183 118.862 118.700 -0.036 0.000 2.617 16 N HA -0.032 4.685 4.740 -0.037 0.000 0.198 16 N C 1.023 176.543 175.510 0.018 0.000 1.317 16 N CA 0.920 53.965 53.050 -0.008 0.000 0.892 16 N CB 0.205 38.681 38.487 -0.018 0.000 1.041 16 N HN 0.346 nan 8.380 nan 0.000 0.450 17 A N -0.996 121.850 122.820 0.043 0.000 2.469 17 A HA 0.559 4.857 4.320 -0.037 0.000 0.245 17 A C 1.544 179.181 177.584 0.088 0.000 1.221 17 A CA 0.595 52.668 52.037 0.061 0.000 0.946 17 A CB 0.341 19.383 19.000 0.069 0.000 1.049 17 A HN 0.290 nan 8.150 nan 0.000 0.529 18 G N 0.074 108.942 108.800 0.113 0.000 5.259 18 G HA2 -0.247 3.690 3.960 -0.037 0.000 0.288 18 G HA3 -0.247 3.690 3.960 -0.037 0.000 0.288 18 G C 0.123 175.140 174.900 0.194 0.000 1.534 18 G CA 0.231 45.406 45.100 0.124 0.000 1.031 18 G HN 0.552 nan 8.290 nan 0.000 0.724 19 E N 0.517 120.810 120.200 0.155 0.000 2.283 19 E HA 0.635 4.963 4.350 -0.037 0.000 0.267 19 E C -0.578 176.168 176.600 0.243 0.000 1.045 19 E CA -0.188 56.290 56.400 0.129 0.000 0.884 19 E CB 1.444 31.172 29.700 0.047 0.000 1.106 19 E HN 0.850 nan 8.360 nan 0.000 0.408 20 Y N -2.875 117.476 120.300 0.086 0.000 2.620 20 Y HA 0.595 5.133 4.550 -0.021 0.000 0.331 20 Y C -1.103 174.868 175.900 0.119 0.000 1.173 20 Y CA -1.273 56.870 58.100 0.072 0.000 1.076 20 Y CB 0.161 38.646 38.460 0.042 0.000 1.336 20 Y HN 0.390 nan 8.280 nan 0.000 0.459 21 K N 2.212 122.734 120.400 0.203 0.000 2.203 21 K HA 0.930 5.228 4.320 -0.037 0.000 0.251 21 K C -1.534 175.180 176.600 0.190 0.000 0.944 21 K CA -0.612 55.767 56.287 0.155 0.000 0.829 21 K CB 1.846 34.400 32.500 0.090 0.000 1.125 21 K HN 0.845 nan 8.250 nan 0.000 0.430 22 I N 1.916 122.613 120.570 0.212 0.000 2.590 22 I HA 0.492 4.640 4.170 -0.037 0.000 0.283 22 I C 0.717 176.950 176.117 0.193 0.000 1.154 22 I CA -0.084 61.289 61.300 0.121 0.000 1.067 22 I CB 1.587 39.536 38.000 -0.086 0.000 1.243 22 I HN 1.191 nan 8.210 nan 0.000 0.451 23 G N 5.666 114.540 108.800 0.122 0.000 2.514 23 G HA2 -0.250 3.688 3.960 -0.037 0.000 0.265 23 G HA3 -0.250 3.688 3.960 -0.037 0.000 0.265 23 G C 0.134 175.084 174.900 0.083 0.000 1.150 23 G CA 0.147 45.312 45.100 0.108 0.000 0.959 23 G HN 0.589 nan 8.290 nan 0.000 0.556 24 E N 0.491 120.727 120.200 0.060 0.000 2.465 24 E HA 0.515 4.843 4.350 -0.037 0.000 0.195 24 E C 0.497 177.090 176.600 -0.011 0.000 1.028 24 E CA 0.071 56.483 56.400 0.020 0.000 0.899 24 E CB 0.324 30.023 29.700 -0.002 0.000 1.032 24 E HN 0.475 nan 8.360 nan 0.000 0.468 25 L N 0.127 121.354 121.223 0.006 0.000 2.362 25 L HA 0.486 4.804 4.340 -0.037 0.000 0.271 25 L C -0.127 176.618 176.870 -0.209 0.000 1.002 25 L CA -0.813 53.936 54.840 -0.150 0.000 0.818 25 L CB 2.210 44.089 42.059 -0.301 0.000 1.298 25 L HN -0.173 nan 8.230 nan 0.000 0.420 26 T N 2.002 116.364 114.554 -0.320 0.000 2.799 26 T HA 0.560 4.888 4.350 -0.037 0.000 0.286 26 T C -0.575 173.796 174.700 -0.548 0.000 0.973 26 T CA -0.099 61.836 62.100 -0.275 0.000 1.035 26 T CB 0.393 69.163 68.868 -0.163 0.000 0.932 26 T HN 0.088 nan 8.240 nan 0.000 0.469 27 F N 1.550 121.218 119.950 -0.469 0.000 2.523 27 F HA 0.594 5.117 4.527 -0.006 0.000 0.329 27 F C 0.439 175.940 175.800 -0.498 0.000 1.061 27 F CA -1.142 56.527 58.000 -0.552 0.000 0.967 27 F CB 1.730 40.219 39.000 -0.852 0.000 1.218 27 F HN 0.277 nan 8.300 nan 0.000 0.480 28 Q N 0.998 120.786 119.800 -0.019 0.000 2.316 28 Q HA 0.417 4.735 4.340 -0.037 0.000 0.264 28 Q C -0.573 175.553 176.000 0.210 0.000 0.987 28 Q CA -0.712 55.131 55.803 0.067 0.000 0.852 28 Q CB 1.721 30.487 28.738 0.047 0.000 1.287 28 Q HN 0.689 nan 8.270 nan 0.000 0.448 29 S N 3.774 119.642 115.700 0.279 0.000 2.585 29 S HA 0.157 4.605 4.470 -0.037 0.000 0.273 29 S C 1.277 175.966 174.600 0.149 0.000 1.339 29 S CA -0.664 57.705 58.200 0.282 0.000 1.028 29 S CB 0.452 63.775 63.200 0.206 0.000 0.906 29 S HN 0.654 nan 8.310 nan 0.000 0.528 30 I N 0.985 121.615 120.570 0.101 0.000 2.151 30 I HA -0.148 4.000 4.170 -0.037 0.000 0.243 30 I C 2.733 178.874 176.117 0.040 0.000 1.080 30 I CA 1.557 62.892 61.300 0.058 0.000 1.339 30 I CB -1.476 36.526 38.000 0.003 0.000 1.039 30 I HN 0.744 nan 8.210 nan 0.000 0.409 31 R N 1.919 122.430 120.500 0.018 0.000 2.080 31 R HA -0.170 4.148 4.340 -0.037 0.000 0.236 31 R C 2.588 178.910 176.300 0.036 0.000 1.137 31 R CA 2.365 58.477 56.100 0.019 0.000 0.943 31 R CB -0.840 29.461 30.300 0.003 0.000 0.846 31 R HN 0.526 nan 8.270 nan 0.000 0.431 32 S N -1.084 114.646 115.700 0.049 0.000 2.447 32 S HA -0.036 4.412 4.470 -0.037 0.000 0.233 32 S C 2.003 176.631 174.600 0.046 0.000 1.006 32 S CA 1.134 59.364 58.200 0.050 0.000 0.957 32 S CB -0.169 63.069 63.200 0.063 0.000 0.773 32 S HN 0.263 nan 8.310 nan 0.000 0.507 33 S N 2.220 117.951 115.700 0.052 0.000 2.355 33 S HA -0.046 4.401 4.470 -0.037 0.000 0.222 33 S C 1.850 176.472 174.600 0.037 0.000 1.031 33 S CA 0.971 59.197 58.200 0.044 0.000 0.993 33 S CB -0.417 62.814 63.200 0.051 0.000 0.859 33 S HN 0.646 nan 8.310 nan 0.000 0.453 34 Q N 0.964 120.788 119.800 0.040 0.000 2.557 34 Q HA -0.002 4.316 4.340 -0.037 0.000 0.217 34 Q C -0.077 175.943 176.000 0.034 0.000 0.978 34 Q CA 0.350 56.177 55.803 0.039 0.000 0.950 34 Q CB -0.301 28.464 28.738 0.046 0.000 0.991 34 Q HN 0.610 nan 8.270 nan 0.000 0.533 35 E N 1.406 121.625 120.200 0.032 0.000 2.860 35 E HA 0.025 4.353 4.350 -0.037 0.000 0.318 35 E C -0.479 176.136 176.600 0.024 0.000 1.481 35 E CA -0.219 56.197 56.400 0.027 0.000 1.613 35 E CB -0.564 29.152 29.700 0.026 0.000 1.279 35 E HN 0.335 nan 8.360 nan 0.000 0.489 36 L N 2.343 123.582 121.223 0.026 0.000 4.053 36 L HA -0.262 4.056 4.340 -0.037 0.000 0.479 36 L C 0.194 177.076 176.870 0.020 0.000 0.886 36 L CA 0.786 55.641 54.840 0.024 0.000 0.766 36 L CB -0.620 41.452 42.059 0.022 0.000 1.153 36 L HN 0.293 nan 8.230 nan 0.000 0.861 37 Q N 3.028 122.840 119.800 0.020 0.000 2.333 37 Q HA 0.138 4.456 4.340 -0.037 0.000 0.265 37 Q C 0.815 176.825 176.000 0.016 0.000 0.989 37 Q CA -0.358 55.455 55.803 0.016 0.000 0.842 37 Q CB 2.018 30.765 28.738 0.014 0.000 1.262 37 Q HN 0.397 nan 8.270 nan 0.000 0.451 38 K N 2.664 123.072 120.400 0.014 0.000 2.063 38 K HA -0.076 4.222 4.320 -0.037 0.000 0.208 38 K C -0.106 176.501 176.600 0.013 0.000 1.048 38 K CA 1.211 57.506 56.287 0.014 0.000 0.928 38 K CB 0.335 32.842 32.500 0.011 0.000 0.713 38 K HN 0.343 nan 8.250 nan 0.000 0.442 39 K N 2.351 122.756 120.400 0.009 0.000 2.379 39 K HA 0.063 4.361 4.320 -0.037 0.000 0.284 39 K C -0.718 175.885 176.600 0.006 0.000 1.044 39 K CA -0.064 56.227 56.287 0.006 0.000 0.974 39 K CB 0.578 33.080 32.500 0.004 0.000 0.962 39 K HN 0.281 nan 8.250 nan 0.000 0.474 40 N N 2.951 121.654 118.700 0.005 0.000 2.402 40 N HA 0.008 4.726 4.740 -0.037 0.000 0.259 40 N C -0.355 175.153 175.510 -0.004 0.000 1.167 40 N CA -0.055 52.997 53.050 0.003 0.000 0.949 40 N CB 0.536 39.024 38.487 0.003 0.000 1.212 40 N HN 0.505 nan 8.380 nan 0.000 0.493 41 T N -0.398 114.152 114.554 -0.006 0.000 2.943 41 T HA 0.538 4.866 4.350 -0.037 0.000 0.284 41 T C 0.253 174.939 174.700 -0.022 0.000 1.015 41 T CA -0.770 61.321 62.100 -0.014 0.000 1.042 41 T CB 1.500 70.361 68.868 -0.012 0.000 1.055 41 T HN 0.178 nan 8.240 nan 0.000 0.500 42 I N 2.336 122.885 120.570 -0.035 0.000 2.339 42 I HA 0.521 4.669 4.170 -0.037 0.000 0.290 42 I C 0.188 176.263 176.117 -0.071 0.000 0.994 42 I CA -0.992 60.276 61.300 -0.054 0.000 1.191 42 I CB 1.411 39.372 38.000 -0.066 0.000 1.343 42 I HN 0.657 nan 8.210 nan 0.000 0.458 43 V N 3.422 123.293 119.914 -0.072 0.000 3.164 43 V HA 0.673 4.770 4.120 -0.037 0.000 0.313 43 V C -0.812 175.220 176.094 -0.104 0.000 1.188 43 V CA -0.837 61.412 62.300 -0.085 0.000 1.058 43 V CB 2.280 34.078 31.823 -0.042 0.000 1.110 43 V HN 0.631 nan 8.190 nan 0.000 0.453 44 N N 0.743 119.362 118.700 -0.135 0.000 2.314 44 N HA 0.776 5.494 4.740 -0.037 0.000 0.304 44 N C -1.239 174.337 175.510 0.109 0.000 1.073 44 N CA -0.304 52.667 53.050 -0.132 0.000 0.822 44 N CB 2.169 40.324 38.487 -0.552 0.000 1.280 44 N HN 0.706 nan 8.380 nan 0.000 0.489 45 L N 0.664 122.071 121.223 0.306 0.000 2.333 45 L HA 0.635 4.952 4.340 -0.037 0.000 0.263 45 L C -0.991 176.228 176.870 0.583 0.000 1.014 45 L CA -0.859 54.236 54.840 0.426 0.000 0.820 45 L CB 2.440 44.643 42.059 0.241 0.000 1.352 45 L HN 0.456 nan 8.230 nan 0.000 0.421 46 F N 0.657 120.802 119.950 0.325 0.000 2.915 46 F HA 0.611 5.115 4.527 -0.038 0.000 0.350 46 F C -0.187 175.763 175.800 0.249 0.000 1.248 46 F CA -0.397 57.742 58.000 0.230 0.000 1.084 46 F CB 1.670 40.607 39.000 -0.104 0.000 1.391 46 F HN 0.548 nan 8.300 nan 0.000 0.548 47 G N 4.833 113.976 108.800 0.572 0.000 2.815 47 G HA2 0.520 4.458 3.960 -0.037 0.000 0.305 47 G HA3 0.520 4.458 3.960 -0.037 0.000 0.305 47 G C -1.932 173.137 174.900 0.281 0.000 1.277 47 G CA -0.703 44.588 45.100 0.318 0.000 0.795 47 G HN 0.240 nan 8.290 nan 0.000 0.528 48 I N 1.125 121.831 120.570 0.226 0.000 2.412 48 I HA 0.319 4.467 4.170 -0.037 0.000 0.296 48 I C 0.323 176.454 176.117 0.023 0.000 0.987 48 I CA -0.818 60.516 61.300 0.055 0.000 1.180 48 I CB 1.551 39.477 38.000 -0.123 0.000 1.340 48 I HN 0.086 nan 8.210 nan 0.000 0.455 49 V N 7.239 127.117 119.914 -0.061 0.000 2.377 49 V HA -0.023 4.075 4.120 -0.037 0.000 0.254 49 V C 1.494 177.578 176.094 -0.017 0.000 1.060 49 V CA 0.024 62.327 62.300 0.005 0.000 1.068 49 V CB 0.137 31.936 31.823 -0.040 0.000 1.113 49 V HN 0.719 nan 8.190 nan 0.000 0.484 50 K N 3.300 123.764 120.400 0.107 0.000 2.217 50 K HA -0.013 4.285 4.320 -0.037 0.000 0.202 50 K C 0.432 177.124 176.600 0.153 0.000 1.051 50 K CA 1.176 57.537 56.287 0.123 0.000 0.952 50 K CB 0.127 32.763 32.500 0.227 0.000 0.736 50 K HN 0.793 nan 8.250 nan 0.000 0.453 51 D N -2.016 118.531 120.400 0.245 0.000 2.720 51 D HA 0.244 4.862 4.640 -0.037 0.000 0.239 51 D C -1.527 175.031 176.300 0.430 0.000 1.218 51 D CA -0.644 53.484 54.000 0.213 0.000 0.748 51 D CB 0.581 41.354 40.800 -0.045 0.000 1.387 51 D HN -0.058 nan 8.370 nan 0.000 0.438 52 F N -1.191 118.843 119.950 0.140 0.000 2.711 52 F HA 0.800 5.305 4.527 -0.037 0.000 0.313 52 F C -1.272 174.595 175.800 0.111 0.000 1.141 52 F CA -0.766 57.322 58.000 0.146 0.000 0.941 52 F CB 1.750 40.790 39.000 0.066 0.000 1.349 52 F HN 0.107 nan 8.300 nan 0.000 0.464 53 T N 2.157 116.832 114.554 0.201 0.000 2.824 53 T HA 0.517 4.845 4.350 -0.037 0.000 0.282 53 T C -2.835 171.986 174.700 0.201 0.000 0.993 53 T CA -1.353 60.799 62.100 0.088 0.000 0.967 53 T CB 1.768 70.696 68.868 0.100 0.000 0.960 53 T HN 0.340 nan 8.240 nan 0.000 0.441 54 P HA 0.136 nan 4.420 nan 0.000 0.270 54 P C -0.422 176.970 177.300 0.154 0.000 1.227 54 P CA -0.324 62.895 63.100 0.198 0.000 0.788 54 P CB 0.335 32.121 31.700 0.144 0.000 0.926 55 S N 2.265 118.057 115.700 0.153 0.000 2.515 55 S HA 0.166 4.614 4.470 -0.037 0.000 0.285 55 S C 0.354 175.144 174.600 0.317 0.000 1.265 55 S CA -0.159 58.163 58.200 0.203 0.000 1.079 55 S CB -0.471 62.819 63.200 0.150 0.000 0.877 55 S HN 0.382 nan 8.310 nan 0.000 0.493 56 R N 2.568 123.248 120.500 0.299 0.000 2.725 56 R HA 0.427 4.745 4.340 -0.037 0.000 0.277 56 R C -1.185 175.079 176.300 -0.060 0.000 0.987 56 R CA -0.977 55.238 56.100 0.191 0.000 0.901 56 R CB 1.222 31.561 30.300 0.066 0.000 1.207 56 R HN 0.594 nan 8.270 nan 0.000 0.463 57 Q N 1.817 121.276 119.800 -0.568 0.000 2.288 57 Q HA 0.232 4.550 4.340 -0.037 0.000 0.254 57 Q C -0.717 175.037 176.000 -0.410 0.000 0.932 57 Q CA -0.348 54.883 55.803 -0.954 0.000 0.902 57 Q CB 1.245 29.054 28.738 -1.549 0.000 1.203 57 Q HN 0.697 nan 8.270 nan 0.000 0.415 58 S N 3.658 119.193 115.700 -0.275 0.000 2.573 58 S HA 0.051 4.499 4.470 -0.037 0.000 0.277 58 S C 0.893 175.414 174.600 -0.131 0.000 1.346 58 S CA -0.206 57.926 58.200 -0.113 0.000 1.034 58 S CB 0.452 63.637 63.200 -0.025 0.000 0.879 58 S HN 0.685 nan 8.310 nan 0.000 0.528 59 L N 0.906 122.106 121.223 -0.038 0.000 2.585 59 L HA 0.239 4.557 4.340 -0.037 0.000 0.226 59 L C 0.152 176.798 176.870 -0.374 0.000 1.113 59 L CA 0.484 55.235 54.840 -0.147 0.000 0.876 59 L CB -0.185 41.836 42.059 -0.063 0.000 1.072 59 L HN 0.623 nan 8.230 nan 0.000 0.468 60 H N -1.623 117.403 119.070 -0.074 0.000 3.043 60 H HA 0.664 5.198 4.556 -0.037 0.000 0.302 60 H C 0.693 175.978 175.328 -0.072 0.000 1.506 60 H CA -0.150 55.859 56.048 -0.064 0.000 1.282 60 H CB 0.247 29.977 29.762 -0.053 0.000 1.914 60 H HN -0.003 nan 8.280 nan 0.000 0.625 61 G N -0.369 108.478 108.800 0.077 0.000 2.594 61 G HA2 -0.372 3.566 3.960 -0.037 0.000 0.297 61 G HA3 -0.372 3.566 3.960 -0.037 0.000 0.297 61 G C 1.207 176.086 174.900 -0.036 0.000 1.273 61 G CA 1.185 46.283 45.100 -0.003 0.000 0.974 61 G HN 1.125 nan 8.290 nan 0.000 0.552 62 T N -1.245 113.274 114.554 -0.057 0.000 3.163 62 T HA 0.252 4.580 4.350 -0.037 0.000 0.260 62 T C 1.025 175.689 174.700 -0.060 0.000 1.156 62 T CA 1.408 63.475 62.100 -0.055 0.000 1.072 62 T CB -0.301 68.531 68.868 -0.060 0.000 0.937 62 T HN 1.238 nan 8.240 nan 0.000 0.528 63 K N 1.683 122.040 120.400 -0.072 0.000 3.148 63 K HA -0.127 4.171 4.320 -0.037 0.000 0.267 63 K C -0.950 175.567 176.600 -0.138 0.000 0.996 63 K CA 0.642 56.862 56.287 -0.111 0.000 0.737 63 K CB -1.474 30.943 32.500 -0.138 0.000 1.308 63 K HN 0.609 nan 8.250 nan 0.000 0.470 64 D N -0.364 120.007 120.400 -0.049 0.000 2.329 64 D HA 0.127 4.745 4.640 -0.037 0.000 0.246 64 D C 0.620 176.920 176.300 -0.000 0.000 1.111 64 D CA -0.200 53.818 54.000 0.031 0.000 0.941 64 D CB 0.411 41.315 40.800 0.173 0.000 1.169 64 D HN 0.050 nan 8.370 nan 0.000 0.441 65 W N 0.483 121.865 121.300 0.137 0.000 2.193 65 W HA 0.294 4.931 4.660 -0.039 0.000 0.338 65 W C 0.347 176.912 176.519 0.076 0.000 1.310 65 W CA -0.054 57.345 57.345 0.091 0.000 1.243 65 W CB 0.450 29.950 29.460 0.066 0.000 1.165 65 W HN -0.083 nan 8.180 nan 0.000 0.566 66 V N 3.488 123.508 119.914 0.176 0.000 2.851 66 V HA 0.641 4.739 4.120 -0.037 0.000 0.307 66 V C -1.020 175.026 176.094 -0.080 0.000 1.129 66 V CA -0.484 61.733 62.300 -0.138 0.000 0.932 66 V CB 2.280 33.897 31.823 -0.342 0.000 1.024 66 V HN 0.454 nan 8.190 nan 0.000 0.426 67 T N 4.199 118.662 114.554 -0.152 0.000 2.886 67 T HA 0.698 5.026 4.350 -0.037 0.000 0.292 67 T C -0.638 174.005 174.700 -0.095 0.000 1.012 67 T CA -0.108 61.961 62.100 -0.052 0.000 0.982 67 T CB 1.434 70.293 68.868 -0.015 0.000 1.018 67 T HN 0.885 nan 8.240 nan 0.000 0.451 68 T N 3.534 118.095 114.554 0.012 0.000 2.855 68 T HA 0.712 5.040 4.350 -0.037 0.000 0.281 68 T C -0.317 174.406 174.700 0.039 0.000 1.007 68 T CA -0.637 61.471 62.100 0.013 0.000 1.009 68 T CB 1.279 70.224 68.868 0.127 0.000 0.983 68 T HN 0.806 nan 8.240 nan 0.000 0.455 69 V N 0.333 120.186 119.914 -0.101 0.000 3.007 69 V HA 0.734 4.832 4.120 -0.037 0.000 0.311 69 V C -2.053 173.952 176.094 -0.148 0.000 1.120 69 V CA -1.212 61.103 62.300 0.025 0.000 0.980 69 V CB 1.710 33.540 31.823 0.011 0.000 1.033 69 V HN 0.795 nan 8.190 nan 0.000 0.429 70 Y N 3.091 123.439 120.300 0.079 0.000 2.345 70 Y HA 0.657 5.187 4.550 -0.034 0.000 0.331 70 Y C 0.073 176.045 175.900 0.120 0.000 0.959 70 Y CA -0.711 57.438 58.100 0.081 0.000 1.204 70 Y CB 1.653 40.170 38.460 0.094 0.000 1.135 70 Y HN 0.575 nan 8.280 nan 0.000 0.477 71 L N 3.243 124.586 121.223 0.200 0.000 2.326 71 L HA 0.271 4.589 4.340 -0.037 0.000 0.278 71 L C -0.647 176.397 176.870 0.290 0.000 1.092 71 L CA -0.332 54.638 54.840 0.217 0.000 0.810 71 L CB 1.064 43.217 42.059 0.157 0.000 1.153 71 L HN 0.737 nan 8.230 nan 0.000 0.439 72 W N 4.838 126.203 121.300 0.108 0.000 2.844 72 W HA 0.473 5.113 4.660 -0.033 0.000 0.340 72 W C -1.221 175.361 176.519 0.105 0.000 1.093 72 W CA -0.339 57.077 57.345 0.119 0.000 1.212 72 W CB 1.550 31.096 29.460 0.143 0.000 1.422 72 W HN 0.548 nan 8.180 nan 0.000 0.515 73 D N 3.076 122.846 120.400 -1.049 0.000 2.639 73 D HA 0.384 5.002 4.640 -0.037 0.000 0.271 73 D C -2.498 172.858 176.300 -1.573 0.000 1.254 73 D CA -1.776 51.587 54.000 -1.061 0.000 0.810 73 D CB 1.558 42.144 40.800 -0.357 0.000 1.351 73 D HN 0.126 nan 8.370 nan 0.000 0.427 74 P HA -0.173 nan 4.420 nan 0.000 0.218 74 P C 1.181 178.278 177.300 -0.338 0.000 1.152 74 P CA 2.862 65.653 63.100 -0.516 0.000 0.857 74 P CB -0.166 31.374 31.700 -0.267 0.000 0.787 75 T N -5.194 109.177 114.554 -0.306 0.000 3.228 75 T HA -0.002 4.325 4.350 -0.037 0.000 0.261 75 T C 0.574 175.187 174.700 -0.144 0.000 1.171 75 T CA 0.134 62.136 62.100 -0.164 0.000 1.056 75 T CB -1.434 67.372 68.868 -0.103 0.000 0.938 75 T HN 0.009 nan 8.240 nan 0.000 0.539 76 C N 2.142 121.298 119.300 -0.240 0.000 2.595 76 C HA 0.549 4.987 4.460 -0.037 0.000 0.338 76 C C -0.121 174.955 174.990 0.143 0.000 1.219 76 C CA -1.317 57.653 59.018 -0.080 0.000 1.811 76 C CB 1.697 29.332 27.740 -0.176 0.000 2.313 76 C HN 0.551 nan 8.230 nan 0.000 0.499 77 D N 1.124 121.659 120.400 0.226 0.000 2.308 77 D HA 0.282 4.900 4.640 -0.037 0.000 0.251 77 D C 0.932 177.478 176.300 0.411 0.000 1.127 77 D CA 0.012 54.163 54.000 0.252 0.000 0.876 77 D CB 0.694 41.585 40.800 0.152 0.000 1.176 77 D HN 0.871 nan 8.370 nan 0.000 0.446 78 T N -0.039 114.725 114.554 0.351 0.000 3.093 78 T HA -0.103 4.224 4.350 -0.037 0.000 0.270 78 T C 1.652 176.388 174.700 0.060 0.000 1.170 78 T CA 1.970 64.173 62.100 0.173 0.000 1.072 78 T CB -0.292 68.581 68.868 0.007 0.000 0.863 78 T HN 0.522 nan 8.240 nan 0.000 0.562 79 S N -0.033 115.740 115.700 0.122 0.000 2.460 79 S HA 0.485 4.933 4.470 -0.037 0.000 0.226 79 S C 1.459 176.125 174.600 0.110 0.000 1.057 79 S CA 0.698 58.943 58.200 0.075 0.000 0.948 79 S CB -0.151 63.084 63.200 0.059 0.000 0.822 79 S HN 0.517 nan 8.310 nan 0.000 0.512 80 S N 0.562 116.365 115.700 0.172 0.000 2.554 80 S HA 0.136 4.584 4.470 -0.037 0.000 0.290 80 S C 1.152 175.880 174.600 0.214 0.000 1.309 80 S CA -0.156 58.154 58.200 0.183 0.000 1.047 80 S CB -0.041 63.284 63.200 0.208 0.000 0.828 80 S HN 0.290 nan 8.310 nan 0.000 0.509 81 I N 3.876 124.544 120.570 0.163 0.000 2.439 81 I HA 0.264 4.412 4.170 -0.037 0.000 0.251 81 I C 1.557 177.842 176.117 0.281 0.000 1.139 81 I CA 1.144 62.529 61.300 0.142 0.000 1.438 81 I CB -1.345 36.671 38.000 0.026 0.000 1.085 81 I HN 0.971 nan 8.210 nan 0.000 0.427 82 G N 0.499 109.481 108.800 0.303 0.000 2.466 82 G HA2 -0.048 3.890 3.960 -0.037 0.000 0.316 82 G HA3 -0.048 3.890 3.960 -0.037 0.000 0.316 82 G C -1.257 173.795 174.900 0.252 0.000 1.270 82 G CA -0.584 44.702 45.100 0.310 0.000 0.982 82 G HN 0.201 nan 8.290 nan 0.000 0.506 83 L N 0.766 122.095 121.223 0.176 0.000 2.290 83 L HA 0.624 4.942 4.340 -0.037 0.000 0.284 83 L C 0.803 177.655 176.870 -0.029 0.000 1.078 83 L CA -0.142 54.747 54.840 0.081 0.000 0.815 83 L CB 1.304 43.393 42.059 0.050 0.000 1.162 83 L HN 0.746 nan 8.230 nan 0.000 0.435 84 Q N 5.249 124.963 119.800 -0.143 0.000 2.288 84 Q HA 0.436 4.754 4.340 -0.037 0.000 0.258 84 Q C -1.345 174.370 176.000 -0.475 0.000 0.957 84 Q CA -0.093 55.394 55.803 -0.527 0.000 0.919 84 Q CB 0.594 29.061 28.738 -0.451 0.000 1.185 84 Q HN 0.727 nan 8.270 nan 0.000 0.408 85 I N 4.107 124.349 120.570 -0.546 0.000 2.478 85 I HA 0.248 4.396 4.170 -0.037 0.000 0.287 85 I C -0.860 174.985 176.117 -0.453 0.000 1.042 85 I CA -0.913 60.141 61.300 -0.409 0.000 1.067 85 I CB 1.570 39.423 38.000 -0.245 0.000 1.233 85 I HN 0.567 nan 8.210 nan 0.000 0.431 86 H N 7.025 125.946 119.070 -0.249 0.000 2.556 86 H HA 0.461 4.995 4.556 -0.037 0.000 0.310 86 H C -0.573 174.450 175.328 -0.509 0.000 1.057 86 H CA -0.504 55.310 56.048 -0.391 0.000 1.264 86 H CB 1.399 30.990 29.762 -0.285 0.000 1.404 86 H HN 0.358 nan 8.280 nan 0.000 0.462 87 L N 4.796 125.724 121.223 -0.492 0.000 2.264 87 L HA 0.322 4.640 4.340 -0.037 0.000 0.289 87 L C -0.265 176.309 176.870 -0.493 0.000 1.044 87 L CA -0.326 54.197 54.840 -0.530 0.000 0.807 87 L CB 0.330 42.068 42.059 -0.535 0.000 1.192 87 L HN 0.323 nan 8.230 nan 0.000 0.425 88 F N 0.928 120.880 119.950 0.003 0.000 2.523 88 F HA 0.588 5.090 4.527 -0.041 0.000 0.329 88 F C 0.406 176.353 175.800 0.244 0.000 1.061 88 F CA -0.619 57.451 58.000 0.117 0.000 0.967 88 F CB 2.164 41.203 39.000 0.066 0.000 1.218 88 F HN 0.280 nan 8.300 nan 0.000 0.480 89 S N 0.546 116.514 115.700 0.446 0.000 2.668 89 S HA 0.335 4.783 4.470 -0.037 0.000 0.277 89 S C -0.106 174.682 174.600 0.313 0.000 1.170 89 S CA -0.740 57.672 58.200 0.354 0.000 0.994 89 S CB 1.029 64.413 63.200 0.307 0.000 1.051 89 S HN 0.714 nan 8.310 nan 0.000 0.484 90 K N 2.147 122.679 120.400 0.221 0.000 2.379 90 K HA 0.086 4.384 4.320 -0.037 0.000 0.194 90 K C 0.917 177.608 176.600 0.151 0.000 1.031 90 K CA 0.245 56.632 56.287 0.166 0.000 1.037 90 K CB 0.225 32.788 32.500 0.106 0.000 0.824 90 K HN 0.690 nan 8.250 nan 0.000 0.516 91 Q N 0.516 120.399 119.800 0.138 0.000 2.375 91 Q HA 0.296 4.614 4.340 -0.037 0.000 0.316 91 Q C 0.248 176.298 176.000 0.084 0.000 0.927 91 Q CA -0.233 55.625 55.803 0.092 0.000 1.029 91 Q CB 0.512 29.279 28.738 0.049 0.000 1.202 91 Q HN 0.154 nan 8.270 nan 0.000 0.431 92 G N 2.208 111.105 108.800 0.161 0.000 2.660 92 G HA2 -0.308 3.630 3.960 -0.037 0.000 0.215 92 G HA3 -0.308 3.630 3.960 -0.037 0.000 0.215 92 G C -1.106 173.694 174.900 -0.167 0.000 1.345 92 G CA -0.414 44.713 45.100 0.044 0.000 0.877 92 G HN 0.556 nan 8.290 nan 0.000 0.549 93 N N 0.982 119.358 118.700 -0.539 0.000 2.868 93 N HA 0.434 5.152 4.740 -0.037 0.000 0.252 93 N C 0.119 175.481 175.510 -0.246 0.000 1.130 93 N CA 0.239 52.965 53.050 -0.541 0.000 1.026 93 N CB 0.079 37.981 38.487 -0.975 0.000 1.335 93 N HN 0.572 nan 8.380 nan 0.000 0.516 94 D N 2.356 122.694 120.400 -0.103 0.000 2.593 94 D HA 0.122 4.739 4.640 -0.037 0.000 0.241 94 D C 0.317 176.633 176.300 0.027 0.000 1.257 94 D CA -0.300 53.674 54.000 -0.043 0.000 0.828 94 D CB 0.212 40.990 40.800 -0.038 0.000 1.049 94 D HN 0.269 nan 8.370 nan 0.000 0.490 95 L N -0.261 120.968 121.223 0.011 0.000 2.475 95 L HA 0.391 4.709 4.340 -0.037 0.000 0.253 95 L C -1.938 174.864 176.870 -0.112 0.000 1.198 95 L CA -2.164 52.687 54.840 0.018 0.000 0.814 95 L CB 0.187 42.269 42.059 0.038 0.000 1.134 95 L HN -0.213 nan 8.230 nan 0.000 0.478 96 P HA 0.014 nan 4.420 nan 0.000 0.267 96 P C -0.886 176.293 177.300 -0.201 0.000 1.209 96 P CA -0.034 62.778 63.100 -0.480 0.000 0.763 96 P CB 0.512 31.777 31.700 -0.725 0.000 0.816 97 V N 6.410 126.259 119.914 -0.109 0.000 2.304 97 V HA 0.212 4.310 4.120 -0.037 0.000 0.262 97 V C 0.519 176.520 176.094 -0.155 0.000 1.061 97 V CA -0.145 62.097 62.300 -0.097 0.000 0.872 97 V CB -0.312 31.479 31.823 -0.053 0.000 1.077 97 V HN 0.424 nan 8.190 nan 0.000 0.480 98 I N 4.500 124.904 120.570 -0.276 0.000 2.331 98 I HA 0.323 4.471 4.170 -0.037 0.000 0.292 98 I C 1.183 177.049 176.117 -0.418 0.000 0.998 98 I CA -0.201 60.807 61.300 -0.487 0.000 1.267 98 I CB 1.492 38.904 38.000 -0.981 0.000 1.386 98 I HN 0.523 nan 8.210 nan 0.000 0.476 99 K N 5.814 126.070 120.400 -0.241 0.000 2.128 99 K HA 0.088 4.386 4.320 -0.037 0.000 0.202 99 K C 0.108 176.756 176.600 0.080 0.000 1.050 99 K CA 0.770 57.030 56.287 -0.046 0.000 0.966 99 K CB 0.490 32.972 32.500 -0.029 0.000 0.759 99 K HN 0.771 nan 8.250 nan 0.000 0.454 100 Q N -0.578 119.224 119.800 0.004 0.000 2.482 100 Q HA 0.326 4.644 4.340 -0.037 0.000 0.286 100 Q C -0.976 175.100 176.000 0.128 0.000 1.007 100 Q CA -1.085 54.823 55.803 0.175 0.000 0.801 100 Q CB 1.861 30.668 28.738 0.115 0.000 1.455 100 Q HN -0.177 nan 8.270 nan 0.000 0.398 101 V N 1.122 121.185 119.914 0.248 0.000 2.872 101 V HA 0.304 4.402 4.120 -0.037 0.000 0.307 101 V C 1.382 177.394 176.094 -0.137 0.000 1.072 101 V CA 2.006 64.374 62.300 0.113 0.000 1.148 101 V CB 0.533 32.463 31.823 0.178 0.000 0.954 101 V HN 1.144 nan 8.190 nan 0.000 0.490 102 G N 2.513 110.974 108.800 -0.566 0.000 2.284 102 G HA2 -0.184 3.754 3.960 -0.037 0.000 0.216 102 G HA3 -0.184 3.754 3.960 -0.037 0.000 0.216 102 G C 0.185 174.772 174.900 -0.521 0.000 1.009 102 G CA 0.008 44.452 45.100 -1.094 0.000 0.625 102 G HN 0.658 nan 8.290 nan 0.000 0.501 103 Q N 1.633 121.276 119.800 -0.262 0.000 2.330 103 Q HA 0.358 4.676 4.340 -0.037 0.000 0.279 103 Q C -2.508 173.484 176.000 -0.013 0.000 1.024 103 Q CA -1.127 54.607 55.803 -0.116 0.000 0.900 103 Q CB 0.757 29.433 28.738 -0.104 0.000 1.221 103 Q HN 0.248 nan 8.270 nan 0.000 0.396 104 P HA 0.122 nan 4.420 nan 0.000 0.280 104 P C -1.270 176.336 177.300 0.510 0.000 1.244 104 P CA -0.298 63.009 63.100 0.345 0.000 0.784 104 P CB 0.616 32.560 31.700 0.407 0.000 0.913 105 L N 4.575 126.081 121.223 0.473 0.000 2.409 105 L HA 0.519 4.837 4.340 -0.037 0.000 0.272 105 L C -1.559 175.516 176.870 0.341 0.000 0.980 105 L CA -0.661 54.404 54.840 0.374 0.000 0.826 105 L CB 1.495 43.669 42.059 0.191 0.000 1.268 105 L HN 0.223 nan 8.230 nan 0.000 0.407 106 L N 6.028 127.363 121.223 0.187 0.000 2.287 106 L HA 0.581 4.899 4.340 -0.037 0.000 0.287 106 L C -1.469 175.506 176.870 0.175 0.000 1.022 106 L CA -0.483 54.309 54.840 -0.080 0.000 0.814 106 L CB 0.995 42.789 42.059 -0.443 0.000 1.217 106 L HN 0.658 nan 8.230 nan 0.000 0.420 107 L N 5.394 126.761 121.223 0.240 0.000 2.305 107 L HA 0.429 4.747 4.340 -0.037 0.000 0.284 107 L C -0.477 176.553 176.870 0.267 0.000 1.013 107 L CA -0.561 54.441 54.840 0.269 0.000 0.819 107 L CB 1.386 43.542 42.059 0.162 0.000 1.227 107 L HN 0.593 nan 8.230 nan 0.000 0.417 108 H N 6.345 125.527 119.070 0.186 0.000 2.581 108 H HA 0.235 4.772 4.556 -0.032 0.000 0.308 108 H C -1.017 174.386 175.328 0.125 0.000 1.040 108 H CA -0.243 55.855 56.048 0.084 0.000 1.231 108 H CB 1.028 30.815 29.762 0.041 0.000 1.396 108 H HN 0.613 nan 8.280 nan 0.000 0.467 109 Q N 4.431 124.037 119.800 -0.324 0.000 2.205 109 Q HA -0.113 4.205 4.340 -0.037 0.000 0.295 109 Q C -1.365 174.601 176.000 -0.058 0.000 1.133 109 Q CA 0.284 55.936 55.803 -0.253 0.000 0.628 109 Q CB -1.174 27.394 28.738 -0.284 0.000 0.880 109 Q HN 0.586 nan 8.270 nan 0.000 0.329 110 I N 1.666 122.197 120.570 -0.065 0.000 2.498 110 I HA 0.326 4.474 4.170 -0.037 0.000 0.290 110 I C 0.671 176.766 176.117 -0.037 0.000 1.032 110 I CA -0.304 60.968 61.300 -0.048 0.000 1.073 110 I CB 2.115 40.086 38.000 -0.049 0.000 1.251 110 I HN 0.105 nan 8.210 nan 0.000 0.426 111 T N 6.437 120.978 114.554 -0.023 0.000 2.749 111 T HA 0.422 4.750 4.350 -0.037 0.000 0.295 111 T C 0.034 174.729 174.700 -0.007 0.000 0.936 111 T CA -0.383 61.709 62.100 -0.013 0.000 1.060 111 T CB 0.764 69.631 68.868 -0.002 0.000 0.904 111 T HN 0.109 nan 8.240 nan 0.000 0.500 112 L N 4.915 126.135 121.223 -0.005 0.000 2.312 112 L HA 0.674 4.992 4.340 -0.037 0.000 0.281 112 L C 0.393 177.271 176.870 0.013 0.000 1.070 112 L CA 0.012 54.854 54.840 0.003 0.000 0.805 112 L CB 0.732 42.795 42.059 0.006 0.000 1.174 112 L HN 0.792 nan 8.230 nan 0.000 0.434 113 R N 0.692 121.207 120.500 0.025 0.000 2.747 113 R HA 0.730 5.048 4.340 -0.037 0.000 0.272 113 R C -1.310 175.027 176.300 0.061 0.000 1.032 113 R CA -0.731 55.392 56.100 0.039 0.000 0.896 113 R CB 0.791 31.115 30.300 0.040 0.000 1.253 113 R HN 0.309 nan 8.270 nan 0.000 0.461 114 S N 0.089 115.832 115.700 0.073 0.000 2.525 114 S HA 0.510 4.958 4.470 -0.037 0.000 0.290 114 S C -1.591 173.109 174.600 0.167 0.000 1.152 114 S CA -0.568 57.687 58.200 0.092 0.000 1.072 114 S CB 0.693 63.925 63.200 0.054 0.000 1.027 114 S HN 0.511 nan 8.310 nan 0.000 0.500 115 Y N 1.906 122.221 120.300 0.025 0.000 2.332 115 Y HA 0.403 4.930 4.550 -0.038 0.000 0.325 115 Y C 0.064 175.983 175.900 0.033 0.000 1.054 115 Y CA -0.773 57.347 58.100 0.033 0.000 1.119 115 Y CB 0.729 39.219 38.460 0.050 0.000 1.168 115 Y HN 0.792 nan 8.280 nan 0.000 0.439 116 R N 4.381 124.557 120.500 -0.539 0.000 3.251 116 R HA -0.250 4.068 4.340 -0.037 0.000 0.249 116 R C -0.589 175.595 176.300 -0.193 0.000 0.949 116 R CA 1.316 57.152 56.100 -0.439 0.000 0.645 116 R CB -1.203 28.705 30.300 -0.654 0.000 1.065 116 R HN 0.876 nan 8.270 nan 0.000 0.452 117 D N -1.162 119.177 120.400 -0.102 0.000 2.890 117 D HA -0.223 4.395 4.640 -0.037 0.000 0.226 117 D C -0.530 175.761 176.300 -0.016 0.000 1.207 117 D CA 2.261 56.238 54.000 -0.039 0.000 0.764 117 D CB -0.359 40.419 40.800 -0.036 0.000 0.948 117 D HN 0.779 nan 8.370 nan 0.000 0.404 118 R N 0.249 120.757 120.500 0.013 0.000 2.579 118 R HA 0.608 4.926 4.340 -0.037 0.000 0.260 118 R C -0.132 176.209 176.300 0.068 0.000 1.103 118 R CA -0.116 56.011 56.100 0.044 0.000 0.942 118 R CB 0.355 30.689 30.300 0.057 0.000 1.251 118 R HN 0.157 nan 8.270 nan 0.000 0.450 119 T N 2.209 116.798 114.554 0.059 0.000 2.884 119 T HA 0.439 4.766 4.350 -0.037 0.000 0.298 119 T C -0.089 174.639 174.700 0.047 0.000 0.998 119 T CA 0.211 62.342 62.100 0.052 0.000 1.124 119 T CB 0.798 69.690 68.868 0.039 0.000 0.931 119 T HN 0.602 nan 8.240 nan 0.000 0.531 120 Q N 1.007 120.829 119.800 0.036 0.000 2.421 120 Q HA 0.618 4.936 4.340 -0.037 0.000 0.280 120 Q C -0.950 175.029 176.000 -0.035 0.000 1.085 120 Q CA -0.954 54.842 55.803 -0.012 0.000 0.807 120 Q CB 1.924 30.680 28.738 0.031 0.000 1.405 120 Q HN 0.803 nan 8.270 nan 0.000 0.419 121 G N 2.231 110.970 108.800 -0.101 0.000 2.417 121 G HA2 0.574 4.512 3.960 -0.037 0.000 0.320 121 G HA3 0.574 4.512 3.960 -0.037 0.000 0.320 121 G C -1.623 173.238 174.900 -0.066 0.000 1.204 121 G CA -0.283 44.768 45.100 -0.081 0.000 0.923 121 G HN 0.345 nan 8.290 nan 0.000 0.466 122 L N 2.203 123.426 121.223 0.001 0.000 2.333 122 L HA 0.497 4.815 4.340 -0.037 0.000 0.280 122 L C 0.891 177.782 176.870 0.035 0.000 1.004 122 L CA -0.905 53.987 54.840 0.087 0.000 0.820 122 L CB 1.740 43.860 42.059 0.101 0.000 1.247 122 L HN 0.638 nan 8.230 nan 0.000 0.416 123 S N 3.318 119.035 115.700 0.028 0.000 2.564 123 S HA 0.431 4.879 4.470 -0.037 0.000 0.278 123 S C 0.151 174.808 174.600 0.096 0.000 1.333 123 S CA -0.730 57.432 58.200 -0.064 0.000 1.048 123 S CB 0.683 63.633 63.200 -0.417 0.000 0.900 123 S HN 0.386 nan 8.310 nan 0.000 0.505 124 K N 1.883 122.355 120.400 0.119 0.000 2.168 124 K HA 0.143 4.441 4.320 -0.037 0.000 0.258 124 K C 0.738 177.470 176.600 0.220 0.000 1.010 124 K CA -0.507 55.854 56.287 0.124 0.000 0.929 124 K CB 0.412 32.954 32.500 0.070 0.000 0.998 124 K HN 0.657 nan 8.250 nan 0.000 0.479 125 D N 1.571 122.062 120.400 0.152 0.000 2.149 125 D HA -0.178 4.440 4.640 -0.037 0.000 0.194 125 D C 0.821 177.214 176.300 0.156 0.000 1.001 125 D CA 1.695 55.791 54.000 0.161 0.000 0.849 125 D CB 0.264 41.116 40.800 0.087 0.000 0.939 125 D HN 0.419 nan 8.370 nan 0.000 0.449 126 Q N 0.248 120.115 119.800 0.111 0.000 2.217 126 Q HA 0.162 4.480 4.340 -0.037 0.000 0.226 126 Q C 0.062 176.094 176.000 0.053 0.000 0.875 126 Q CA -0.427 55.406 55.803 0.050 0.000 0.974 126 Q CB -1.179 27.579 28.738 0.033 0.000 1.079 126 Q HN 0.315 nan 8.270 nan 0.000 0.463 127 F N 0.225 120.208 119.950 0.055 0.000 2.553 127 F HA 0.413 4.913 4.527 -0.045 0.000 0.356 127 F C 0.108 175.992 175.800 0.139 0.000 1.142 127 F CA -0.614 57.427 58.000 0.069 0.000 1.322 127 F CB 0.746 39.782 39.000 0.060 0.000 1.126 127 F HN -0.143 nan 8.300 nan 0.000 0.599 128 R N 3.193 123.755 120.500 0.103 0.000 2.888 128 R HA 0.536 4.854 4.340 -0.037 0.000 0.266 128 R C -1.476 174.997 176.300 0.288 0.000 1.020 128 R CA -0.892 55.207 56.100 -0.002 0.000 0.963 128 R CB 2.082 32.395 30.300 0.022 0.000 1.197 128 R HN 0.970 nan 8.270 nan 0.000 0.481 129 Y N -2.771 117.535 120.300 0.010 0.000 2.725 129 Y HA 0.794 5.320 4.550 -0.041 0.000 0.333 129 Y C -1.980 173.871 175.900 -0.081 0.000 1.242 129 Y CA -1.310 56.825 58.100 0.059 0.000 1.059 129 Y CB 1.397 39.962 38.460 0.176 0.000 1.306 129 Y HN 0.700 nan 8.280 nan 0.000 0.454 130 A N 2.110 124.892 122.820 -0.064 0.000 2.427 130 A HA 0.721 5.019 4.320 -0.037 0.000 0.298 130 A C -2.243 175.171 177.584 -0.283 0.000 1.036 130 A CA -0.701 51.090 52.037 -0.410 0.000 0.701 130 A CB 1.544 20.223 19.000 -0.535 0.000 1.250 130 A HN 0.867 nan 8.150 nan 0.000 0.412 131 L N 2.702 123.678 121.223 -0.410 0.000 2.365 131 L HA 0.603 4.921 4.340 -0.037 0.000 0.273 131 L C -1.075 175.544 176.870 -0.417 0.000 1.000 131 L CA -0.649 54.078 54.840 -0.187 0.000 0.819 131 L CB 1.489 43.548 42.059 0.001 0.000 1.284 131 L HN 0.771 nan 8.230 nan 0.000 0.418 132 W N 3.050 124.358 121.300 0.013 0.000 2.736 132 W HA 0.422 5.057 4.660 -0.042 0.000 0.355 132 W C -2.353 174.010 176.519 -0.260 0.000 1.102 132 W CA -1.699 55.602 57.345 -0.075 0.000 1.164 132 W CB 1.745 31.231 29.460 0.045 0.000 1.422 132 W HN 0.244 nan 8.180 nan 0.000 0.572 133 P HA -0.016 nan 4.420 nan 0.000 0.274 133 P C -0.336 176.644 177.300 -0.534 0.000 1.237 133 P CA -0.031 62.848 63.100 -0.368 0.000 0.793 133 P CB 0.661 32.141 31.700 -0.366 0.000 0.977 134 D N 1.331 121.574 120.400 -0.263 0.000 2.551 134 D HA 0.073 4.691 4.640 -0.037 0.000 0.223 134 D C 0.652 176.925 176.300 -0.045 0.000 1.144 134 D CA -0.048 53.877 54.000 -0.126 0.000 1.025 134 D CB -1.031 39.758 40.800 -0.018 0.000 1.085 134 D HN 0.173 nan 8.370 nan 0.000 0.506 135 F N 1.280 121.295 119.950 0.108 0.000 2.082 135 F HA -0.306 4.198 4.527 -0.038 0.000 0.298 135 F C 2.483 178.336 175.800 0.088 0.000 1.091 135 F CA 1.382 59.437 58.000 0.092 0.000 1.230 135 F CB -0.696 38.349 39.000 0.074 0.000 0.983 135 F HN 0.364 nan 8.300 nan 0.000 0.485 136 S N -1.034 114.843 115.700 0.296 0.000 2.942 136 S HA 0.123 4.571 4.470 -0.037 0.000 0.244 136 S C 0.302 174.995 174.600 0.155 0.000 1.011 136 S CA -0.110 58.213 58.200 0.205 0.000 1.102 136 S CB -0.405 62.921 63.200 0.210 0.000 0.812 136 S HN 0.188 nan 8.310 nan 0.000 0.486 137 S N 0.556 116.337 115.700 0.135 0.000 2.568 137 S HA 0.434 4.882 4.470 -0.037 0.000 0.302 137 S C 0.786 175.432 174.600 0.076 0.000 1.082 137 S CA -0.879 57.379 58.200 0.097 0.000 1.009 137 S CB 0.854 64.104 63.200 0.083 0.000 1.069 137 S HN 0.368 nan 8.310 nan 0.000 0.500 138 N N 1.591 120.326 118.700 0.059 0.000 2.573 138 N HA 0.027 4.745 4.740 -0.037 0.000 0.187 138 N C -0.101 175.435 175.510 0.044 0.000 1.107 138 N CA 0.415 53.494 53.050 0.047 0.000 0.918 138 N CB -0.017 38.492 38.487 0.037 0.000 0.966 138 N HN 0.361 nan 8.380 nan 0.000 0.448 139 S N -0.058 115.670 115.700 0.045 0.000 2.565 139 S HA 0.275 4.722 4.470 -0.037 0.000 0.290 139 S C 1.015 175.637 174.600 0.037 0.000 1.150 139 S CA -0.665 57.556 58.200 0.036 0.000 1.058 139 S CB 2.753 65.971 63.200 0.030 0.000 1.032 139 S HN 0.098 nan 8.310 nan 0.000 0.510 140 K N 0.542 120.961 120.400 0.032 0.000 2.402 140 K HA 0.075 4.373 4.320 -0.037 0.000 0.204 140 K C -0.316 176.294 176.600 0.017 0.000 1.056 140 K CA 0.172 56.480 56.287 0.035 0.000 1.069 140 K CB 0.260 32.787 32.500 0.046 0.000 0.888 140 K HN 0.648 nan 8.250 nan 0.000 0.546 141 D N -0.028 120.377 120.400 0.009 0.000 2.559 141 D HA -0.053 4.565 4.640 -0.037 0.000 0.234 141 D C 1.076 177.368 176.300 -0.013 0.000 1.226 141 D CA 0.046 54.045 54.000 -0.002 0.000 0.830 141 D CB 0.305 41.107 40.800 0.003 0.000 1.028 141 D HN 0.099 nan 8.370 nan 0.000 0.492 142 T N -1.679 112.863 114.554 -0.021 0.000 2.849 142 T HA -0.161 4.167 4.350 -0.037 0.000 0.270 142 T C 0.810 175.478 174.700 -0.053 0.000 1.066 142 T CA 0.261 62.343 62.100 -0.031 0.000 1.130 142 T CB -0.214 68.630 68.868 -0.041 0.000 0.864 142 T HN 0.184 nan 8.240 nan 0.000 0.481 143 L N 3.206 124.391 121.223 -0.063 0.000 2.262 143 L HA 0.487 4.805 4.340 -0.037 0.000 0.288 143 L C 0.045 176.882 176.870 -0.055 0.000 1.035 143 L CA -1.495 53.301 54.840 -0.074 0.000 0.820 143 L CB 0.154 42.157 42.059 -0.092 0.000 1.204 143 L HN 0.516 nan 8.230 nan 0.000 0.424 144 C N 4.131 123.400 119.300 -0.052 0.000 2.382 144 C HA 0.693 5.131 4.460 -0.037 0.000 0.363 144 C C -1.974 172.988 174.990 -0.047 0.000 1.213 144 C CA -1.847 57.146 59.018 -0.041 0.000 2.363 144 C CB 0.407 28.128 27.740 -0.033 0.000 2.397 144 C HN 0.770 nan 8.230 nan 0.000 0.573 145 P HA 0.058 nan 4.420 nan 0.000 0.264 145 P C -0.789 176.485 177.300 -0.045 0.000 1.183 145 P CA 0.887 63.959 63.100 -0.047 0.000 0.763 145 P CB 0.453 32.129 31.700 -0.040 0.000 0.807 146 Q N 2.681 122.450 119.800 -0.052 0.000 2.266 146 Q HA 0.453 4.771 4.340 -0.037 0.000 0.261 146 Q C -2.164 173.814 176.000 -0.038 0.000 0.985 146 Q CA -2.009 53.778 55.803 -0.025 0.000 0.873 146 Q CB 0.408 29.132 28.738 -0.023 0.000 1.306 146 Q HN 0.372 nan 8.270 nan 0.000 0.447 147 P HA 0.083 nan 4.420 nan 0.000 0.268 147 P C 0.632 177.892 177.300 -0.066 0.000 1.205 147 P CA -0.063 63.017 63.100 -0.033 0.000 0.771 147 P CB 0.602 32.294 31.700 -0.014 0.000 0.858 148 M N 3.486 123.037 119.600 -0.082 0.000 2.123 148 M HA 0.004 4.461 4.480 -0.037 0.000 0.263 148 M C -0.713 175.513 176.300 -0.123 0.000 1.069 148 M CA 1.482 56.717 55.300 -0.109 0.000 1.133 148 M CB -2.816 29.731 32.600 -0.088 0.000 1.356 148 M HN 0.226 nan 8.290 nan 0.000 0.415 149 P HA -0.220 nan 4.420 nan 0.000 0.224 149 P C 0.999 178.217 177.300 -0.138 0.000 1.153 149 P CA 1.868 64.909 63.100 -0.099 0.000 0.947 149 P CB -0.156 31.498 31.700 -0.077 0.000 0.790 150 R N -1.804 118.598 120.500 -0.164 0.000 2.362 150 R HA 0.237 4.555 4.340 -0.037 0.000 0.227 150 R C 0.544 176.617 176.300 -0.378 0.000 0.905 150 R CA -0.346 55.610 56.100 -0.240 0.000 1.067 150 R CB -0.150 29.986 30.300 -0.272 0.000 1.078 150 R HN 0.239 nan 8.270 nan 0.000 0.516 151 L N 1.849 122.829 121.223 -0.406 0.000 2.453 151 L HA 0.157 4.475 4.340 -0.037 0.000 0.272 151 L C 0.097 176.746 176.870 -0.368 0.000 1.182 151 L CA 0.447 54.967 54.840 -0.533 0.000 0.858 151 L CB 0.716 42.538 42.059 -0.395 0.000 1.120 151 L HN 0.038 nan 8.230 nan 0.000 0.474 152 M N 3.570 122.940 119.600 -0.384 0.000 2.423 152 M HA 0.317 4.775 4.480 -0.037 0.000 0.335 152 M C 0.159 176.336 176.300 -0.204 0.000 1.177 152 M CA -0.451 54.702 55.300 -0.246 0.000 1.038 152 M CB 1.463 33.939 32.600 -0.206 0.000 1.641 152 M HN 0.513 nan 8.290 nan 0.000 0.455 153 K N 1.504 121.824 120.400 -0.133 0.000 2.258 153 K HA 0.566 4.864 4.320 -0.037 0.000 0.284 153 K C -0.217 176.365 176.600 -0.031 0.000 1.051 153 K CA -0.664 55.572 56.287 -0.086 0.000 0.923 153 K CB 0.091 32.553 32.500 -0.063 0.000 1.046 153 K HN 0.780 nan 8.250 nan 0.000 0.474 154 T N -0.905 113.659 114.554 0.017 0.000 2.932 154 T HA 0.789 5.117 4.350 -0.037 0.000 0.289 154 T C 0.703 175.496 174.700 0.155 0.000 1.039 154 T CA -0.110 62.069 62.100 0.131 0.000 1.024 154 T CB 1.904 70.950 68.868 0.297 0.000 1.090 154 T HN 0.748 nan 8.240 nan 0.000 0.496 155 G N -0.352 108.551 108.800 0.172 0.000 2.702 155 G HA2 0.325 4.263 3.960 -0.037 0.000 0.254 155 G HA3 0.325 4.263 3.960 -0.037 0.000 0.254 155 G C 0.246 175.247 174.900 0.169 0.000 1.380 155 G CA -0.413 44.772 45.100 0.140 0.000 1.042 155 G HN 0.771 nan 8.290 nan 0.000 0.557 156 D N -0.564 119.906 120.400 0.118 0.000 2.277 156 D HA -0.037 4.581 4.640 -0.037 0.000 0.208 156 D C 2.639 178.990 176.300 0.085 0.000 0.962 156 D CA 1.197 55.256 54.000 0.099 0.000 0.865 156 D CB 0.080 40.918 40.800 0.064 0.000 0.939 156 D HN 0.434 nan 8.370 nan 0.000 0.510 157 K N 1.774 122.231 120.400 0.094 0.000 1.991 157 K HA -0.175 4.123 4.320 -0.037 0.000 0.212 157 K C 1.841 178.504 176.600 0.105 0.000 1.049 157 K CA 1.802 58.140 56.287 0.085 0.000 0.932 157 K CB -1.080 31.473 32.500 0.088 0.000 0.717 157 K HN 0.365 nan 8.250 nan 0.000 0.441 158 E N 0.468 120.771 120.200 0.172 0.000 2.274 158 E HA -0.157 4.171 4.350 -0.037 0.000 0.194 158 E C 1.878 178.501 176.600 0.039 0.000 0.996 158 E CA 1.390 57.936 56.400 0.243 0.000 0.840 158 E CB -0.090 29.869 29.700 0.431 0.000 0.772 158 E HN 0.683 nan 8.360 nan 0.000 0.491 159 E N 1.369 121.612 120.200 0.071 0.000 2.072 159 E HA -0.168 4.160 4.350 -0.037 0.000 0.191 159 E C 2.138 178.637 176.600 -0.167 0.000 0.985 159 E CA 1.230 57.610 56.400 -0.033 0.000 0.801 159 E CB 0.022 29.805 29.700 0.137 0.000 0.750 159 E HN 0.104 nan 8.360 nan 0.000 0.452 160 Q N -0.607 119.143 119.800 -0.084 0.000 2.046 160 Q HA -0.128 4.190 4.340 -0.037 0.000 0.200 160 Q C 2.136 178.038 176.000 -0.164 0.000 0.975 160 Q CA 1.169 56.903 55.803 -0.116 0.000 0.836 160 Q CB -0.536 28.176 28.738 -0.044 0.000 0.896 160 Q HN 0.368 nan 8.270 nan 0.000 0.428 161 F N 1.337 121.103 119.950 -0.307 0.000 2.171 161 F HA -0.175 4.333 4.527 -0.031 0.000 0.300 161 F C 2.198 177.655 175.800 -0.571 0.000 1.090 161 F CA 1.225 58.954 58.000 -0.453 0.000 1.293 161 F CB -0.274 38.380 39.000 -0.575 0.000 1.013 161 F HN 0.055 nan 8.300 nan 0.000 0.486 162 A N 0.283 122.809 122.820 -0.491 0.000 1.902 162 A HA -0.138 4.160 4.320 -0.037 0.000 0.217 162 A C 2.281 179.706 177.584 -0.264 0.000 1.181 162 A CA 1.757 53.502 52.037 -0.488 0.000 0.623 162 A CB -1.107 17.336 19.000 -0.927 0.000 0.818 162 A HN 0.450 nan 8.150 nan 0.000 0.443 163 L N -1.110 119.892 121.223 -0.369 0.000 1.994 163 L HA -0.210 4.108 4.340 -0.037 0.000 0.208 163 L C 2.518 179.225 176.870 -0.271 0.000 1.071 163 L CA 1.014 55.590 54.840 -0.441 0.000 0.745 163 L CB -0.715 41.034 42.059 -0.517 0.000 0.892 163 L HN 0.287 nan 8.230 nan 0.000 0.431 164 L N -0.405 120.629 121.223 -0.316 0.000 1.971 164 L HA -0.280 4.038 4.340 -0.037 0.000 0.215 164 L C 2.466 179.181 176.870 -0.259 0.000 1.072 164 L CA 1.847 56.509 54.840 -0.297 0.000 0.758 164 L CB -0.901 40.916 42.059 -0.404 0.000 0.889 164 L HN 0.133 nan 8.230 nan 0.000 0.433 165 L N -0.544 120.433 121.223 -0.410 0.000 1.997 165 L HA -0.317 4.001 4.340 -0.037 0.000 0.216 165 L C 2.492 179.410 176.870 0.080 0.000 1.074 165 L CA 1.943 56.639 54.840 -0.240 0.000 0.763 165 L CB -0.690 41.142 42.059 -0.378 0.000 0.890 165 L HN 0.544 nan 8.230 nan 0.000 0.434 166 N N 0.370 119.126 118.700 0.094 0.000 2.223 166 N HA -0.231 4.487 4.740 -0.037 0.000 0.185 166 N C 1.850 177.528 175.510 0.280 0.000 1.016 166 N CA 1.355 54.565 53.050 0.266 0.000 0.863 166 N CB 0.111 38.817 38.487 0.366 0.000 0.983 166 N HN 0.357 nan 8.380 nan 0.000 0.429 167 K N 0.855 121.329 120.400 0.124 0.000 1.984 167 K HA -0.030 4.267 4.320 -0.037 0.000 0.209 167 K C 2.260 178.912 176.600 0.087 0.000 1.046 167 K CA 0.959 57.290 56.287 0.073 0.000 0.934 167 K CB -0.126 32.363 32.500 -0.019 0.000 0.717 167 K HN 0.111 nan 8.250 nan 0.000 0.438 168 I N 0.024 120.647 120.570 0.088 0.000 2.264 168 I HA -0.275 3.873 4.170 -0.037 0.000 0.248 168 I C 2.250 178.493 176.117 0.211 0.000 1.111 168 I CA 1.340 62.715 61.300 0.125 0.000 1.382 168 I CB -0.369 37.705 38.000 0.122 0.000 1.060 168 I HN 0.466 nan 8.210 nan 0.000 0.418 169 W N 2.387 123.749 121.300 0.103 0.000 2.381 169 W HA -0.238 4.401 4.660 -0.035 0.000 0.301 169 W C 2.141 178.573 176.519 -0.144 0.000 1.205 169 W CA 1.935 59.222 57.345 -0.098 0.000 1.285 169 W CB -0.320 29.093 29.460 -0.079 0.000 1.133 169 W HN 0.168 nan 8.180 nan 0.000 0.521 170 D N -0.020 120.325 120.400 -0.092 0.000 2.123 170 D HA -0.245 4.373 4.640 -0.037 0.000 0.196 170 D C 1.876 177.990 176.300 -0.310 0.000 0.992 170 D CA 2.254 56.079 54.000 -0.292 0.000 0.833 170 D CB -0.234 40.565 40.800 -0.002 0.000 0.954 170 D HN 0.392 nan 8.370 nan 0.000 0.455 171 E N -0.107 119.992 120.200 -0.169 0.000 2.031 171 E HA -0.196 4.132 4.350 -0.037 0.000 0.193 171 E C 2.093 178.583 176.600 -0.183 0.000 0.994 171 E CA 0.816 57.135 56.400 -0.136 0.000 0.800 171 E CB -0.250 29.412 29.700 -0.065 0.000 0.752 171 E HN 0.474 nan 8.360 nan 0.000 0.447 172 Q N 0.122 119.800 119.800 -0.203 0.000 2.557 172 Q HA -0.055 4.263 4.340 -0.037 0.000 0.217 172 Q C 0.748 176.549 176.000 -0.333 0.000 0.978 172 Q CA 1.195 56.877 55.803 -0.203 0.000 0.950 172 Q CB 0.103 28.776 28.738 -0.108 0.000 0.991 172 Q HN 0.307 nan 8.270 nan 0.000 0.533 173 T N -6.329 107.956 114.554 -0.448 0.000 3.488 173 T HA 0.200 4.528 4.350 -0.037 0.000 0.312 173 T C 0.141 174.620 174.700 -0.369 0.000 0.931 173 T CA 0.147 61.959 62.100 -0.480 0.000 0.982 173 T CB -0.602 67.778 68.868 -0.814 0.000 1.198 173 T HN 0.207 nan 8.240 nan 0.000 0.545 174 N N 0.000 118.537 118.700 -0.272 0.000 1.763 174 N HA 0.000 4.718 4.740 -0.037 0.000 0.220 174 N CA 0.000 52.937 53.050 -0.189 0.000 0.885 174 N CB 0.000 38.397 38.487 -0.150 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667