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 3bt6_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFFGAIAGFL EGGWEGMIAG WHGYTSHGAH GVAVAADLKS TQEAINKITK DATA SEQUENCE NLNSLSELEV KNLQRLSGAM DELHNEILEL DEKVDDLRAD TISSQIELAV DATA SEQUENCE LLSNEGIINS EDEHLLALER KLKKMLGPSA VDIGNGCFET KHKcNQTcLD DATA SEQUENCE RIAAGTFNAG EFSLPTFDS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.968 174.900 0.114 0.000 0.946 1 G CA 0.000 45.160 45.100 0.099 0.000 0.502 2 F N -0.433 119.578 119.950 0.103 0.000 2.154 2 F HA 0.051 4.578 4.527 0.000 0.000 0.301 2 F C 2.053 177.934 175.800 0.136 0.000 1.087 2 F CA 2.166 60.224 58.000 0.098 0.000 1.274 2 F CB -0.392 38.657 39.000 0.082 0.000 1.009 2 F HN 0.257 nan 8.300 nan 0.000 0.485 3 F N 1.807 121.170 119.950 -0.979 0.000 2.113 3 F HA 0.087 4.614 4.527 0.000 0.000 0.297 3 F C 2.535 178.289 175.800 -0.075 0.000 1.103 3 F CA 1.731 59.380 58.000 -0.584 0.000 1.248 3 F CB -0.890 37.731 39.000 -0.631 0.000 0.999 3 F HN 0.074 nan 8.300 nan 0.000 0.475 4 G N -0.562 108.359 108.800 0.202 0.000 2.422 4 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 4 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 4 G C 1.767 176.803 174.900 0.227 0.000 1.146 4 G CA 0.721 46.033 45.100 0.353 0.000 0.769 4 G HN 0.555 nan 8.290 nan 0.000 0.547 5 A N 0.565 123.442 122.820 0.096 0.000 1.873 5 A HA 0.137 4.457 4.320 0.000 0.000 0.215 5 A C 2.382 179.961 177.584 -0.008 0.000 1.186 5 A CA 1.123 53.190 52.037 0.050 0.000 0.616 5 A CB -0.287 18.745 19.000 0.053 0.000 0.823 5 A HN 0.358 nan 8.150 nan 0.000 0.442 6 I N 0.105 120.641 120.570 -0.056 0.000 2.094 6 I HA -0.137 4.034 4.170 0.000 0.000 0.234 6 I C 1.723 177.722 176.117 -0.198 0.000 1.063 6 I CA 0.857 62.084 61.300 -0.121 0.000 1.328 6 I CB -0.351 37.561 38.000 -0.147 0.000 1.058 6 I HN 0.263 nan 8.210 nan 0.000 0.400 7 A N 1.752 124.372 122.820 -0.333 0.000 2.545 7 A HA 0.337 4.657 4.320 0.000 0.000 0.297 7 A C 0.998 178.350 177.584 -0.386 0.000 1.340 7 A CA 0.043 51.835 52.037 -0.408 0.000 1.016 7 A CB -1.039 17.609 19.000 -0.586 0.000 1.122 7 A HN 0.515 nan 8.150 nan 0.000 0.537 8 G N 2.711 111.347 108.800 -0.273 0.000 2.467 8 G HA2 0.067 4.027 3.960 0.000 0.000 0.283 8 G HA3 0.067 4.027 3.960 0.000 0.000 0.283 8 G C 0.206 174.991 174.900 -0.192 0.000 0.615 8 G CA 0.075 45.069 45.100 -0.177 0.000 2.098 8 G HN 0.577 nan 8.290 nan 0.000 0.546 9 F N -0.350 119.591 119.950 -0.015 0.000 2.112 9 F HA 0.502 5.029 4.527 0.000 0.000 0.268 9 F C 0.677 176.486 175.800 0.015 0.000 1.100 9 F CA -0.611 57.402 58.000 0.022 0.000 1.170 9 F CB 0.474 39.506 39.000 0.053 0.000 1.714 9 F HN 0.198 nan 8.300 nan 0.000 0.525 10 L N 0.692 122.094 121.223 0.298 0.000 2.372 10 L HA 0.367 4.707 4.340 0.000 0.000 0.274 10 L C -0.248 176.667 176.870 0.076 0.000 0.988 10 L CA -0.532 54.390 54.840 0.137 0.000 0.833 10 L CB 1.441 43.586 42.059 0.144 0.000 1.236 10 L HN 0.485 nan 8.230 nan 0.000 0.410 11 E N 3.162 123.377 120.200 0.024 0.000 2.528 11 E HA 0.289 4.639 4.350 0.000 0.000 0.237 11 E C 0.064 176.616 176.600 -0.081 0.000 1.408 11 E CA 0.107 56.498 56.400 -0.014 0.000 1.571 11 E CB -0.493 29.201 29.700 -0.009 0.000 1.395 11 E HN 0.733 nan 8.360 nan 0.000 0.438 12 G N -0.371 108.351 108.800 -0.130 0.000 2.343 12 G HA2 0.547 4.508 3.960 0.000 0.000 0.319 12 G HA3 0.547 4.508 3.960 0.000 0.000 0.319 12 G C 0.084 174.772 174.900 -0.352 0.000 1.126 12 G CA -0.411 44.505 45.100 -0.306 0.000 0.889 12 G HN 0.273 nan 8.290 nan 0.000 0.457 13 G N 0.043 108.648 108.800 -0.326 0.000 2.444 13 G HA2 0.429 4.389 3.960 0.000 0.000 0.268 13 G HA3 0.429 4.389 3.960 0.000 0.000 0.268 13 G C -0.891 173.787 174.900 -0.370 0.000 1.203 13 G CA -0.738 44.223 45.100 -0.231 0.000 0.835 13 G HN 0.608 nan 8.290 nan 0.000 0.543 14 W N 1.431 122.743 121.300 0.021 0.000 2.374 14 W HA 0.295 4.955 4.660 0.000 0.000 0.302 14 W C 1.347 177.876 176.519 0.016 0.000 0.942 14 W CA -0.707 56.654 57.345 0.026 0.000 1.666 14 W CB 0.893 30.377 29.460 0.039 0.000 1.593 14 W HN 0.879 nan 8.180 nan 0.000 0.412 15 E N 0.107 120.413 120.200 0.178 0.000 2.510 15 E HA -0.118 4.232 4.350 0.000 0.000 0.202 15 E C 1.922 178.599 176.600 0.128 0.000 1.072 15 E CA 1.172 57.640 56.400 0.112 0.000 0.883 15 E CB 0.004 29.737 29.700 0.055 0.000 0.818 15 E HN 0.585 nan 8.360 nan 0.000 0.548 16 G N 1.467 110.378 108.800 0.185 0.000 2.408 16 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 16 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 16 G C 1.070 176.033 174.900 0.104 0.000 1.150 16 G CA 0.157 45.337 45.100 0.132 0.000 0.776 16 G HN 0.226 nan 8.290 nan 0.000 0.542 17 M N 1.996 121.678 119.600 0.136 0.000 3.300 17 M HA 0.086 4.566 4.480 0.000 0.000 0.237 17 M C 0.867 177.219 176.300 0.086 0.000 1.613 17 M CA -0.141 55.221 55.300 0.104 0.000 1.690 17 M CB 0.061 32.742 32.600 0.133 0.000 1.288 17 M HN 0.095 nan 8.290 nan 0.000 0.520 18 I N 1.244 121.854 120.570 0.067 0.000 2.206 18 I HA -0.095 4.075 4.170 0.000 0.000 0.239 18 I C 2.288 178.440 176.117 0.058 0.000 1.078 18 I CA 1.223 62.559 61.300 0.060 0.000 1.367 18 I CB -1.239 36.788 38.000 0.045 0.000 1.078 18 I HN 0.534 nan 8.210 nan 0.000 0.413 19 A N 0.231 123.073 122.820 0.037 0.000 2.235 19 A HA 0.422 4.742 4.320 0.000 0.000 0.208 19 A C 1.124 178.701 177.584 -0.013 0.000 1.172 19 A CA 0.897 52.942 52.037 0.014 0.000 0.786 19 A CB -0.834 18.169 19.000 0.005 0.000 0.804 19 A HN 0.518 nan 8.150 nan 0.000 0.479 20 G N -3.916 104.894 108.800 0.016 0.000 2.559 20 G HA2 0.399 4.359 3.960 0.000 0.000 0.291 20 G HA3 0.399 4.359 3.960 0.000 0.000 0.291 20 G C -0.248 174.709 174.900 0.095 0.000 1.424 20 G CA -0.399 44.676 45.100 -0.042 0.000 0.786 20 G HN 0.064 nan 8.290 nan 0.000 0.485 21 W N -0.219 120.882 121.300 -0.331 0.000 2.588 21 W HA 0.288 4.948 4.660 0.000 0.000 0.277 21 W C 0.721 176.858 176.519 -0.637 0.000 1.221 21 W CA 0.383 57.374 57.345 -0.590 0.000 1.355 21 W CB -0.344 28.534 29.460 -0.970 0.000 1.083 21 W HN 0.544 nan 8.180 nan 0.000 0.581 22 H N -2.210 116.950 119.070 0.149 0.000 2.717 22 H HA 0.730 5.286 4.556 0.000 0.000 0.366 22 H C 0.461 175.748 175.328 -0.069 0.000 1.132 22 H CA -0.258 55.810 56.048 0.034 0.000 1.180 22 H CB 1.891 31.663 29.762 0.016 0.000 1.678 22 H HN -0.040 nan 8.280 nan 0.000 0.537 23 G N 0.225 108.993 108.800 -0.053 0.000 2.510 23 G HA2 0.316 4.277 3.960 0.000 0.000 0.277 23 G HA3 0.316 4.277 3.960 0.000 0.000 0.277 23 G C -1.997 172.656 174.900 -0.411 0.000 1.223 23 G CA -0.841 44.076 45.100 -0.304 0.000 0.887 23 G HN 0.413 nan 8.290 nan 0.000 0.485 24 Y N 0.131 120.445 120.300 0.023 0.000 2.468 24 Y HA 0.669 5.219 4.550 0.000 0.000 0.342 24 Y C 0.764 176.594 175.900 -0.117 0.000 1.021 24 Y CA -0.449 57.648 58.100 -0.006 0.000 1.079 24 Y CB 2.306 40.759 38.460 -0.013 0.000 1.226 24 Y HN 0.632 nan 8.280 nan 0.000 0.460 25 T N -1.134 113.425 114.554 0.009 0.000 2.925 25 T HA 0.699 5.049 4.350 0.000 0.000 0.285 25 T C -0.508 174.133 174.700 -0.098 0.000 1.021 25 T CA -0.694 61.250 62.100 -0.260 0.000 1.042 25 T CB 1.628 70.254 68.868 -0.404 0.000 1.037 25 T HN 0.631 nan 8.240 nan 0.000 0.481 26 S N 1.295 116.834 115.700 -0.269 0.000 2.575 26 S HA 0.457 4.927 4.470 0.000 0.000 0.278 26 S C -1.571 172.934 174.600 -0.157 0.000 1.139 26 S CA -0.767 57.382 58.200 -0.086 0.000 0.954 26 S CB 0.701 63.857 63.200 -0.073 0.000 1.054 26 S HN 0.834 nan 8.310 nan 0.000 0.483 27 H N 2.371 121.500 119.070 0.098 0.000 2.538 27 H HA 0.719 5.275 4.556 0.000 0.000 0.353 27 H C 0.493 175.858 175.328 0.062 0.000 1.109 27 H CA -0.420 55.637 56.048 0.015 0.000 1.192 27 H CB 1.854 31.610 29.762 -0.010 0.000 1.555 27 H HN 0.995 nan 8.280 nan 0.000 0.518 28 G N 0.053 108.836 108.800 -0.028 0.000 2.399 28 G HA2 0.225 4.185 3.960 0.000 0.000 0.256 28 G HA3 0.225 4.185 3.960 0.000 0.000 0.256 28 G C 0.378 175.242 174.900 -0.061 0.000 1.236 28 G CA -0.074 45.046 45.100 0.034 0.000 0.914 28 G HN 0.533 nan 8.290 nan 0.000 0.482 29 A N -0.302 122.549 122.820 0.051 0.000 2.024 29 A HA -0.054 4.266 4.320 0.000 0.000 0.220 29 A C 1.906 179.504 177.584 0.022 0.000 1.164 29 A CA 2.499 54.554 52.037 0.030 0.000 0.643 29 A CB -1.057 17.974 19.000 0.050 0.000 0.806 29 A HN 1.223 nan 8.150 nan 0.000 0.451 30 H N -2.053 117.004 119.070 -0.021 0.000 2.529 30 H HA 0.315 4.871 4.556 0.000 0.000 0.277 30 H C 1.191 176.502 175.328 -0.028 0.000 0.999 30 H CA 1.447 57.480 56.048 -0.025 0.000 1.256 30 H CB -0.542 29.198 29.762 -0.037 0.000 1.402 30 H HN 0.678 nan 8.280 nan 0.000 0.566 31 G N 0.450 108.889 108.800 -0.601 0.000 2.893 31 G HA2 -0.198 3.762 3.960 0.000 0.000 0.222 31 G HA3 -0.198 3.762 3.960 0.000 0.000 0.222 31 G C -1.118 173.402 174.900 -0.635 0.000 1.345 31 G CA -0.052 44.788 45.100 -0.433 0.000 1.129 31 G HN 0.379 nan 8.290 nan 0.000 0.560 32 V N 1.522 121.171 119.914 -0.442 0.000 2.531 32 V HA 0.780 4.900 4.120 0.000 0.000 0.301 32 V C 0.537 176.477 176.094 -0.257 0.000 1.034 32 V CA 0.127 62.150 62.300 -0.462 0.000 0.865 32 V CB 1.159 32.758 31.823 -0.375 0.000 0.995 32 V HN 1.892 nan 8.190 nan 0.000 0.424 33 A N 4.422 127.150 122.820 -0.153 0.000 2.320 33 A HA 0.945 5.266 4.320 0.000 0.000 0.334 33 A C -0.971 176.457 177.584 -0.259 0.000 1.147 33 A CA -0.598 51.387 52.037 -0.087 0.000 0.820 33 A CB 1.791 20.794 19.000 0.005 0.000 1.218 33 A HN 0.716 nan 8.150 nan 0.000 0.482 34 V N 0.268 120.070 119.914 -0.187 0.000 2.808 34 V HA 0.778 4.898 4.120 0.000 0.000 0.308 34 V C -0.324 175.726 176.094 -0.074 0.000 1.099 34 V CA 0.186 62.363 62.300 -0.205 0.000 0.920 34 V CB 1.880 33.558 31.823 -0.242 0.000 1.014 34 V HN 1.633 nan 8.190 nan 0.000 0.425 35 A N 3.475 126.280 122.820 -0.025 0.000 2.517 35 A HA 0.945 5.265 4.320 0.000 0.000 0.297 35 A C -0.419 177.202 177.584 0.061 0.000 1.050 35 A CA -0.008 52.050 52.037 0.035 0.000 0.694 35 A CB 1.680 20.718 19.000 0.064 0.000 1.277 35 A HN 1.565 nan 8.150 nan 0.000 0.400 36 A N 1.180 124.028 122.820 0.047 0.000 2.322 36 A HA 0.590 4.910 4.320 0.000 0.000 0.269 36 A C -0.227 177.388 177.584 0.052 0.000 1.094 36 A CA -0.185 51.872 52.037 0.033 0.000 0.807 36 A CB 0.341 19.352 19.000 0.018 0.000 1.047 36 A HN 0.767 nan 8.150 nan 0.000 0.487 37 D N 1.686 122.102 120.400 0.026 0.000 2.280 37 D HA 0.309 4.949 4.640 0.000 0.000 0.236 37 D C -0.339 175.972 176.300 0.019 0.000 1.082 37 D CA -0.182 53.852 54.000 0.056 0.000 0.834 37 D CB 1.023 41.844 40.800 0.036 0.000 1.100 37 D HN 0.413 nan 8.370 nan 0.000 0.486 38 L N 4.150 125.384 121.223 0.018 0.000 2.968 38 L HA 0.173 4.513 4.340 0.000 0.000 0.235 38 L C 1.543 178.402 176.870 -0.018 0.000 1.323 38 L CA 0.218 55.044 54.840 -0.023 0.000 1.159 38 L CB 0.082 42.129 42.059 -0.021 0.000 1.523 38 L HN 0.282 nan 8.230 nan 0.000 0.468 39 K N -2.116 118.287 120.400 0.004 0.000 2.603 39 K HA 0.060 4.380 4.320 0.000 0.000 0.205 39 K C 1.967 178.589 176.600 0.038 0.000 1.500 39 K CA 0.181 56.473 56.287 0.010 0.000 1.059 39 K CB 0.615 33.130 32.500 0.025 0.000 1.416 39 K HN 0.023 nan 8.250 nan 0.000 0.562 40 S N 0.347 116.101 115.700 0.090 0.000 2.383 40 S HA -0.091 4.379 4.470 0.000 0.000 0.227 40 S C 1.556 176.314 174.600 0.263 0.000 1.026 40 S CA 1.864 60.204 58.200 0.234 0.000 0.981 40 S CB -0.095 63.274 63.200 0.283 0.000 0.818 40 S HN 0.271 nan 8.310 nan 0.000 0.472 41 T N 1.014 115.578 114.554 0.017 0.000 2.904 41 T HA -0.016 4.334 4.350 0.000 0.000 0.267 41 T C 1.840 176.258 174.700 -0.471 0.000 1.059 41 T CA 1.346 63.214 62.100 -0.388 0.000 1.137 41 T CB -0.230 68.316 68.868 -0.536 0.000 0.879 41 T HN 0.399 nan 8.240 nan 0.000 0.467 42 Q N 1.066 120.732 119.800 -0.224 0.000 2.096 42 Q HA -0.004 4.336 4.340 0.000 0.000 0.197 42 Q C 2.234 178.180 176.000 -0.089 0.000 0.964 42 Q CA 1.228 56.925 55.803 -0.176 0.000 0.838 42 Q CB -0.114 28.564 28.738 -0.101 0.000 0.906 42 Q HN 0.246 nan 8.270 nan 0.000 0.444 43 E N -0.211 119.990 120.200 0.001 0.000 2.204 43 E HA -0.117 4.233 4.350 0.000 0.000 0.194 43 E C 1.691 178.383 176.600 0.154 0.000 0.989 43 E CA 0.999 57.437 56.400 0.064 0.000 0.824 43 E CB -0.111 29.626 29.700 0.062 0.000 0.756 43 E HN 0.468 nan 8.360 nan 0.000 0.477 44 A N 0.914 123.867 122.820 0.222 0.000 1.897 44 A HA -0.092 4.228 4.320 0.000 0.000 0.215 44 A C 2.246 179.909 177.584 0.131 0.000 1.181 44 A CA 0.751 52.937 52.037 0.248 0.000 0.620 44 A CB -0.473 18.655 19.000 0.213 0.000 0.821 44 A HN 0.157 nan 8.150 nan 0.000 0.443 45 I N 0.112 120.621 120.570 -0.102 0.000 2.394 45 I HA -0.237 3.934 4.170 0.000 0.000 0.251 45 I C 2.139 178.265 176.117 0.015 0.000 1.136 45 I CA 0.766 62.024 61.300 -0.070 0.000 1.425 45 I CB -0.446 37.413 38.000 -0.235 0.000 1.079 45 I HN 0.295 nan 8.210 nan 0.000 0.425 46 N N 1.553 120.257 118.700 0.007 0.000 2.006 46 N HA -0.188 4.552 4.740 0.000 0.000 0.196 46 N C 1.705 177.245 175.510 0.050 0.000 1.057 46 N CA 1.403 54.468 53.050 0.024 0.000 0.853 46 N CB -0.430 38.068 38.487 0.018 0.000 1.051 46 N HN 0.250 nan 8.380 nan 0.000 0.423 47 K N 0.630 121.074 120.400 0.073 0.000 2.071 47 K HA -0.197 4.123 4.320 0.000 0.000 0.217 47 K C 2.162 178.809 176.600 0.079 0.000 1.054 47 K CA 1.535 57.869 56.287 0.079 0.000 0.937 47 K CB -0.553 32.014 32.500 0.112 0.000 0.719 47 K HN 0.235 nan 8.250 nan 0.000 0.454 48 I N 0.785 121.418 120.570 0.104 0.000 2.127 48 I HA -0.308 3.862 4.170 0.000 0.000 0.241 48 I C 2.444 178.605 176.117 0.072 0.000 1.075 48 I CA 1.497 62.858 61.300 0.102 0.000 1.334 48 I CB -0.786 37.305 38.000 0.152 0.000 1.040 48 I HN 0.234 nan 8.210 nan 0.000 0.405 49 T N 0.857 115.448 114.554 0.063 0.000 2.635 49 T HA -0.243 4.107 4.350 0.000 0.000 0.267 49 T C 1.875 176.596 174.700 0.035 0.000 1.040 49 T CA 1.655 63.781 62.100 0.043 0.000 1.156 49 T CB -0.236 68.650 68.868 0.031 0.000 0.863 49 T HN 0.323 nan 8.240 nan 0.000 0.430 50 K N 0.751 121.172 120.400 0.034 0.000 2.283 50 K HA 0.019 4.340 4.320 0.000 0.000 0.202 50 K C 2.269 178.886 176.600 0.029 0.000 1.048 50 K CA 0.526 56.829 56.287 0.028 0.000 0.948 50 K CB -0.063 32.452 32.500 0.025 0.000 0.742 50 K HN 0.165 nan 8.250 nan 0.000 0.458 51 N N 1.360 120.082 118.700 0.037 0.000 2.216 51 N HA -0.087 4.654 4.740 0.000 0.000 0.183 51 N C 1.687 177.215 175.510 0.030 0.000 1.017 51 N CA 0.634 53.704 53.050 0.035 0.000 0.861 51 N CB 0.083 38.596 38.487 0.043 0.000 0.986 51 N HN 0.168 nan 8.380 nan 0.000 0.428 52 L N 1.264 122.506 121.223 0.032 0.000 1.976 52 L HA -0.194 4.146 4.340 0.000 0.000 0.209 52 L C 1.631 178.513 176.870 0.021 0.000 1.071 52 L CA 1.343 56.199 54.840 0.027 0.000 0.746 52 L CB -0.473 41.603 42.059 0.029 0.000 0.890 52 L HN 0.126 nan 8.230 nan 0.000 0.432 53 N N -0.400 118.312 118.700 0.021 0.000 2.132 53 N HA -0.236 4.505 4.740 0.000 0.000 0.191 53 N C 1.931 177.450 175.510 0.015 0.000 1.015 53 N CA 1.631 54.691 53.050 0.016 0.000 0.864 53 N CB -0.541 37.955 38.487 0.016 0.000 1.006 53 N HN 0.342 nan 8.380 nan 0.000 0.430 54 S N 0.551 116.261 115.700 0.017 0.000 2.338 54 S HA 0.043 4.513 4.470 0.000 0.000 0.218 54 S C 1.971 176.579 174.600 0.014 0.000 1.032 54 S CA 0.621 58.830 58.200 0.015 0.000 0.999 54 S CB -0.280 62.930 63.200 0.017 0.000 0.905 54 S HN 0.228 nan 8.310 nan 0.000 0.439 55 L N 1.227 122.459 121.223 0.015 0.000 2.191 55 L HA -0.069 4.272 4.340 0.000 0.000 0.212 55 L C 2.626 179.503 176.870 0.011 0.000 1.103 55 L CA 1.151 55.999 54.840 0.013 0.000 0.769 55 L CB -0.434 41.633 42.059 0.014 0.000 0.908 55 L HN 0.301 nan 8.230 nan 0.000 0.438 56 S N -0.606 115.101 115.700 0.012 0.000 2.387 56 S HA -0.158 4.312 4.470 0.000 0.000 0.226 56 S C 1.787 176.392 174.600 0.009 0.000 1.026 56 S CA 0.928 59.134 58.200 0.010 0.000 0.972 56 S CB -0.132 63.074 63.200 0.011 0.000 0.814 56 S HN 0.448 nan 8.310 nan 0.000 0.477 57 E N 0.872 121.078 120.200 0.009 0.000 2.130 57 E HA -0.128 4.222 4.350 0.000 0.000 0.196 57 E C 0.588 177.192 176.600 0.006 0.000 0.998 57 E CA 0.248 56.652 56.400 0.007 0.000 0.806 57 E CB -0.364 29.340 29.700 0.007 0.000 0.738 57 E HN 0.286 nan 8.360 nan 0.000 0.459 58 L N 2.255 123.482 121.223 0.006 0.000 2.720 58 L HA -0.140 4.200 4.340 0.000 0.000 0.289 58 L C -0.313 176.560 176.870 0.005 0.000 1.232 58 L CA 0.990 55.834 54.840 0.005 0.000 0.915 58 L CB 0.265 42.328 42.059 0.006 0.000 1.184 58 L HN -0.067 nan 8.230 nan 0.000 0.491 59 E N 4.531 124.733 120.200 0.004 0.000 2.222 59 E HA 0.536 4.886 4.350 0.000 0.000 0.267 59 E C -1.290 175.312 176.600 0.003 0.000 0.884 59 E CA -0.653 55.749 56.400 0.003 0.000 0.764 59 E CB 2.264 31.966 29.700 0.003 0.000 1.169 59 E HN 0.457 nan 8.360 nan 0.000 0.413 60 V N 3.356 123.272 119.914 0.002 0.000 2.525 60 V HA 0.208 4.328 4.120 0.000 0.000 0.299 60 V C 0.242 176.337 176.094 0.001 0.000 1.034 60 V CA -1.012 61.289 62.300 0.002 0.000 0.863 60 V CB 1.932 33.756 31.823 0.002 0.000 0.999 60 V HN 0.531 nan 8.190 nan 0.000 0.423 61 K N 3.204 123.605 120.400 0.001 0.000 2.600 61 K HA -0.067 4.254 4.320 0.000 0.000 0.280 61 K C 1.294 177.894 176.600 -0.000 0.000 0.971 61 K CA 0.250 56.537 56.287 -0.000 0.000 1.053 61 K CB 0.327 32.827 32.500 -0.001 0.000 0.856 61 K HN 0.671 nan 8.250 nan 0.000 0.495 62 N N 1.517 120.217 118.700 -0.000 0.000 2.037 62 N HA -0.229 4.511 4.740 0.000 0.000 0.196 62 N C 0.285 175.795 175.510 -0.000 0.000 1.034 62 N CA 1.053 54.102 53.050 -0.000 0.000 0.861 62 N CB -0.283 38.204 38.487 -0.000 0.000 1.039 62 N HN 0.443 nan 8.380 nan 0.000 0.427 63 L N 0.544 121.766 121.223 -0.001 0.000 2.648 63 L HA -0.208 4.132 4.340 0.000 0.000 0.643 63 L C -0.251 176.618 176.870 -0.001 0.000 1.007 63 L CA 0.479 55.318 54.840 -0.001 0.000 1.346 63 L CB -0.602 41.456 42.059 -0.001 0.000 1.929 63 L HN 0.414 nan 8.230 nan 0.000 0.915 64 Q N 3.618 123.416 119.800 -0.002 0.000 2.943 64 Q HA 0.650 4.990 4.340 0.000 0.000 0.328 64 Q C -0.502 175.496 176.000 -0.003 0.000 0.934 64 Q CA -1.215 54.587 55.803 -0.002 0.000 0.782 64 Q CB 1.420 30.157 28.738 -0.002 0.000 1.470 64 Q HN 0.580 nan 8.270 nan 0.000 0.503 65 R N 0.015 120.513 120.500 -0.002 0.000 2.738 65 R HA 0.332 4.672 4.340 0.000 0.000 0.268 65 R C -0.248 176.047 176.300 -0.007 0.000 1.062 65 R CA -0.214 55.884 56.100 -0.003 0.000 1.158 65 R CB 0.364 30.664 30.300 0.000 0.000 1.046 65 R HN 0.451 nan 8.270 nan 0.000 0.493 66 L N 1.226 122.442 121.223 -0.011 0.000 2.290 66 L HA 0.020 4.360 4.340 0.000 0.000 0.284 66 L C 1.555 178.411 176.870 -0.023 0.000 1.078 66 L CA 0.280 55.108 54.840 -0.021 0.000 0.815 66 L CB 1.638 43.678 42.059 -0.032 0.000 1.162 66 L HN 0.735 nan 8.230 nan 0.000 0.435 67 S N 2.576 118.262 115.700 -0.024 0.000 2.374 67 S HA -0.122 4.349 4.470 0.000 0.000 0.227 67 S C 1.315 175.900 174.600 -0.024 0.000 1.037 67 S CA 1.746 59.934 58.200 -0.020 0.000 1.024 67 S CB -0.057 63.132 63.200 -0.019 0.000 0.861 67 S HN 0.921 nan 8.310 nan 0.000 0.456 68 G N -0.732 108.040 108.800 -0.047 0.000 3.993 68 G HA2 0.583 4.544 3.960 0.000 0.000 0.294 68 G HA3 0.583 4.544 3.960 0.000 0.000 0.294 68 G C 0.833 175.666 174.900 -0.111 0.000 1.043 68 G CA 0.543 45.608 45.100 -0.060 0.000 0.839 68 G HN 0.477 nan 8.290 nan 0.000 0.516 69 A N 0.784 123.558 122.820 -0.077 0.000 1.827 69 A HA 0.377 4.697 4.320 0.000 0.000 0.215 69 A C 1.080 178.715 177.584 0.083 0.000 1.212 69 A CA 1.140 53.132 52.037 -0.075 0.000 0.624 69 A CB -0.275 18.718 19.000 -0.012 0.000 0.853 69 A HN 0.748 nan 8.150 nan 0.000 0.450 70 M N -1.974 117.699 119.600 0.122 0.000 4.046 70 M HA -0.107 4.374 4.480 0.000 0.000 0.157 70 M C -0.466 175.912 176.300 0.130 0.000 1.532 70 M CA 0.471 55.871 55.300 0.167 0.000 1.097 70 M CB -1.901 30.851 32.600 0.253 0.000 1.346 70 M HN 0.621 nan 8.290 nan 0.000 0.191 71 D N 1.121 121.561 120.400 0.065 0.000 2.349 71 D HA 0.103 4.743 4.640 0.000 0.000 0.224 71 D C 1.319 177.634 176.300 0.024 0.000 1.029 71 D CA 1.180 55.205 54.000 0.043 0.000 0.879 71 D CB 0.517 41.334 40.800 0.028 0.000 0.906 71 D HN 0.566 nan 8.370 nan 0.000 0.528 72 E N -1.272 118.934 120.200 0.011 0.000 2.568 72 E HA 0.122 4.473 4.350 0.000 0.000 0.220 72 E C 1.103 177.676 176.600 -0.044 0.000 0.869 72 E CA -0.009 56.385 56.400 -0.011 0.000 1.268 72 E CB -0.090 29.602 29.700 -0.013 0.000 1.252 72 E HN 0.190 nan 8.360 nan 0.000 0.606 73 L N -0.052 121.121 121.223 -0.083 0.000 2.168 73 L HA 0.256 4.596 4.340 0.000 0.000 0.203 73 L C 0.609 177.315 176.870 -0.275 0.000 1.078 73 L CA 1.684 56.385 54.840 -0.232 0.000 0.780 73 L CB -0.057 41.769 42.059 -0.388 0.000 0.939 73 L HN 0.128 nan 8.230 nan 0.000 0.451 74 H N -1.030 118.040 119.070 0.000 0.000 2.524 74 H HA 0.255 4.811 4.556 0.000 0.000 0.297 74 H C 1.049 176.377 175.328 0.000 0.000 1.115 74 H CA -0.115 55.934 56.048 0.000 0.000 1.027 74 H CB -0.140 29.622 29.762 0.000 0.000 1.591 74 H HN 0.329 nan 8.280 nan 0.000 0.543 75 N N 0.895 119.638 118.700 0.072 0.000 2.104 75 N HA -0.208 4.532 4.740 0.000 0.000 0.190 75 N C 1.862 177.399 175.510 0.046 0.000 1.024 75 N CA 1.530 54.609 53.050 0.049 0.000 0.853 75 N CB 0.147 38.648 38.487 0.023 0.000 1.008 75 N HN 0.566 nan 8.380 nan 0.000 0.424 76 E N 1.205 121.432 120.200 0.045 0.000 2.051 76 E HA -0.173 4.177 4.350 0.000 0.000 0.192 76 E C 1.976 178.598 176.600 0.038 0.000 0.991 76 E CA 1.017 57.438 56.400 0.036 0.000 0.799 76 E CB -0.724 28.995 29.700 0.031 0.000 0.748 76 E HN 0.448 nan 8.360 nan 0.000 0.449 77 I N 0.787 121.390 120.570 0.056 0.000 2.163 77 I HA -0.257 3.914 4.170 0.000 0.000 0.243 77 I C 2.561 178.692 176.117 0.023 0.000 1.085 77 I CA 0.769 62.090 61.300 0.034 0.000 1.347 77 I CB -0.362 37.653 38.000 0.025 0.000 1.044 77 I HN 0.040 nan 8.210 nan 0.000 0.408 78 L N 0.828 122.074 121.223 0.040 0.000 2.081 78 L HA -0.246 4.094 4.340 0.000 0.000 0.212 78 L C 2.481 179.363 176.870 0.019 0.000 1.080 78 L CA 1.822 56.679 54.840 0.028 0.000 0.754 78 L CB -1.095 40.990 42.059 0.043 0.000 0.893 78 L HN 0.370 nan 8.230 nan 0.000 0.433 79 E N -1.000 119.212 120.200 0.020 0.000 2.047 79 E HA -0.242 4.108 4.350 0.000 0.000 0.191 79 E C 2.211 178.817 176.600 0.010 0.000 0.987 79 E CA 1.031 57.439 56.400 0.014 0.000 0.799 79 E CB -0.123 29.586 29.700 0.014 0.000 0.752 79 E HN 0.314 nan 8.360 nan 0.000 0.449 80 L N 1.849 123.078 121.223 0.010 0.000 2.131 80 L HA -0.177 4.163 4.340 0.000 0.000 0.210 80 L C 1.854 178.726 176.870 0.003 0.000 1.092 80 L CA 2.437 57.281 54.840 0.006 0.000 0.759 80 L CB -0.688 41.374 42.059 0.005 0.000 0.903 80 L HN 0.198 nan 8.230 nan 0.000 0.435 81 D N -0.921 119.480 120.400 0.002 0.000 2.123 81 D HA -0.241 4.399 4.640 0.000 0.000 0.196 81 D C 1.889 178.190 176.300 0.001 0.000 0.992 81 D CA 1.694 55.694 54.000 -0.001 0.000 0.833 81 D CB 0.013 40.811 40.800 -0.002 0.000 0.954 81 D HN 0.584 nan 8.370 nan 0.000 0.455 82 E N 0.274 120.476 120.200 0.003 0.000 2.031 82 E HA -0.234 4.116 4.350 0.000 0.000 0.193 82 E C 2.082 178.683 176.600 0.002 0.000 0.994 82 E CA 0.923 57.325 56.400 0.003 0.000 0.800 82 E CB -0.172 29.531 29.700 0.005 0.000 0.752 82 E HN 0.255 nan 8.360 nan 0.000 0.447 83 K N 1.093 121.495 120.400 0.003 0.000 2.032 83 K HA -0.258 4.062 4.320 0.000 0.000 0.218 83 K C 2.152 178.753 176.600 0.001 0.000 1.054 83 K CA 1.964 58.252 56.287 0.002 0.000 0.941 83 K CB -0.340 32.161 32.500 0.002 0.000 0.720 83 K HN -0.027 nan 8.250 nan 0.000 0.449 84 V N 1.938 121.853 119.914 0.000 0.000 2.250 84 V HA -0.326 3.794 4.120 0.000 0.000 0.250 84 V C 1.935 178.028 176.094 -0.001 0.000 1.060 84 V CA 2.389 64.689 62.300 -0.001 0.000 1.030 84 V CB -0.611 31.211 31.823 -0.002 0.000 0.643 84 V HN 0.474 nan 8.190 nan 0.000 0.445 85 D N -0.313 120.087 120.400 -0.000 0.000 2.104 85 D HA -0.163 4.477 4.640 0.000 0.000 0.194 85 D C 1.994 178.294 176.300 0.000 0.000 0.994 85 D CA 1.472 55.472 54.000 0.000 0.000 0.830 85 D CB -0.507 40.294 40.800 0.000 0.000 0.959 85 D HN 0.428 nan 8.370 nan 0.000 0.452 86 D N 0.226 120.626 120.400 0.001 0.000 2.092 86 D HA -0.118 4.522 4.640 0.000 0.000 0.193 86 D C 2.428 178.728 176.300 0.001 0.000 0.994 86 D CA 0.572 54.573 54.000 0.001 0.000 0.828 86 D CB -0.351 40.450 40.800 0.001 0.000 0.963 86 D HN 0.213 nan 8.370 nan 0.000 0.450 87 L N 0.459 121.682 121.223 0.001 0.000 1.970 87 L HA -0.181 4.159 4.340 0.000 0.000 0.212 87 L C 2.691 179.561 176.870 0.000 0.000 1.071 87 L CA 0.981 55.822 54.840 0.000 0.000 0.751 87 L CB -0.533 41.526 42.059 0.000 0.000 0.889 87 L HN -0.027 nan 8.230 nan 0.000 0.432 88 R N 0.703 121.203 120.500 0.000 0.000 2.136 88 R HA -0.252 4.088 4.340 0.000 0.000 0.242 88 R C 2.228 178.528 176.300 0.000 0.000 1.131 88 R CA 2.331 58.431 56.100 0.000 0.000 0.937 88 R CB -0.915 29.384 30.300 -0.000 0.000 0.863 88 R HN 0.412 nan 8.270 nan 0.000 0.435 89 A N 0.521 123.341 122.820 0.001 0.000 1.892 89 A HA -0.254 4.066 4.320 0.000 0.000 0.218 89 A C 2.053 179.637 177.584 0.001 0.000 1.188 89 A CA 2.256 54.293 52.037 0.001 0.000 0.631 89 A CB -0.905 18.096 19.000 0.001 0.000 0.822 89 A HN 0.594 nan 8.150 nan 0.000 0.447 90 D N -1.719 118.681 120.400 0.001 0.000 2.178 90 D HA -0.095 4.545 4.640 0.000 0.000 0.202 90 D C 1.890 178.191 176.300 0.001 0.000 0.974 90 D CA 1.818 55.818 54.000 0.001 0.000 0.841 90 D CB -0.032 40.768 40.800 0.000 0.000 0.953 90 D HN 0.380 nan 8.370 nan 0.000 0.478 91 T N -0.182 114.373 114.554 0.000 0.000 2.701 91 T HA -0.092 4.258 4.350 0.000 0.000 0.263 91 T C 1.850 176.550 174.700 0.001 0.000 1.040 91 T CA 0.762 62.862 62.100 0.000 0.000 1.147 91 T CB -0.277 68.591 68.868 0.000 0.000 0.865 91 T HN 0.095 nan 8.240 nan 0.000 0.426 92 I N 1.025 121.596 120.570 0.001 0.000 2.614 92 I HA -0.070 4.100 4.170 0.000 0.000 0.258 92 I C 2.525 178.643 176.117 0.002 0.000 1.189 92 I CA 0.679 61.980 61.300 0.001 0.000 1.462 92 I CB -0.246 37.755 38.000 0.001 0.000 1.092 92 I HN 0.138 nan 8.210 nan 0.000 0.442 93 S N -0.672 115.029 115.700 0.001 0.000 2.371 93 S HA -0.160 4.310 4.470 0.000 0.000 0.224 93 S C 2.379 176.980 174.600 0.001 0.000 1.029 93 S CA 1.561 59.762 58.200 0.002 0.000 0.978 93 S CB -0.473 62.728 63.200 0.001 0.000 0.833 93 S HN 0.642 nan 8.310 nan 0.000 0.466 94 S N 0.534 116.235 115.700 0.001 0.000 2.402 94 S HA -0.143 4.327 4.470 0.000 0.000 0.229 94 S C 2.041 176.642 174.600 0.001 0.000 1.021 94 S CA 1.329 59.529 58.200 0.001 0.000 0.974 94 S CB -0.707 62.494 63.200 0.000 0.000 0.800 94 S HN 0.701 nan 8.310 nan 0.000 0.484 95 Q N 0.670 120.471 119.800 0.002 0.000 2.046 95 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 95 Q C 2.201 178.203 176.000 0.003 0.000 0.975 95 Q CA 1.686 57.491 55.803 0.002 0.000 0.836 95 Q CB -0.252 28.487 28.738 0.002 0.000 0.896 95 Q HN 0.719 nan 8.270 nan 0.000 0.428 96 I N 0.745 121.317 120.570 0.003 0.000 2.179 96 I HA -0.270 3.900 4.170 0.000 0.000 0.242 96 I C 2.224 178.343 176.117 0.004 0.000 1.088 96 I CA 1.279 62.581 61.300 0.004 0.000 1.357 96 I CB -0.332 37.671 38.000 0.004 0.000 1.051 96 I HN 0.279 nan 8.210 nan 0.000 0.409 97 E N 0.561 120.762 120.200 0.003 0.000 2.086 97 E HA -0.307 4.043 4.350 0.000 0.000 0.200 97 E C 2.088 178.690 176.600 0.003 0.000 1.012 97 E CA 1.722 58.123 56.400 0.002 0.000 0.812 97 E CB -0.228 29.472 29.700 0.001 0.000 0.743 97 E HN 0.312 nan 8.360 nan 0.000 0.453 98 L N 0.765 121.990 121.223 0.003 0.000 1.994 98 L HA -0.132 4.208 4.340 0.000 0.000 0.208 98 L C 2.206 179.078 176.870 0.005 0.000 1.071 98 L CA 2.279 57.121 54.840 0.003 0.000 0.745 98 L CB -0.897 41.163 42.059 0.002 0.000 0.892 98 L HN 0.054 nan 8.230 nan 0.000 0.431 99 A N -0.724 122.099 122.820 0.005 0.000 1.892 99 A HA -0.201 4.119 4.320 0.000 0.000 0.218 99 A C 2.239 179.828 177.584 0.009 0.000 1.188 99 A CA 2.620 54.661 52.037 0.007 0.000 0.631 99 A CB -1.321 17.683 19.000 0.008 0.000 0.822 99 A HN 0.385 nan 8.150 nan 0.000 0.447 100 V N 0.027 119.946 119.914 0.008 0.000 2.261 100 V HA -0.258 3.862 4.120 0.000 0.000 0.246 100 V C 2.529 178.628 176.094 0.009 0.000 1.047 100 V CA 1.933 64.238 62.300 0.009 0.000 1.015 100 V CB -1.134 30.693 31.823 0.007 0.000 0.642 100 V HN 0.669 nan 8.190 nan 0.000 0.446 101 L N -0.362 120.865 121.223 0.006 0.000 1.990 101 L HA -0.232 4.108 4.340 0.000 0.000 0.213 101 L C 2.376 179.251 176.870 0.008 0.000 1.072 101 L CA 1.948 56.791 54.840 0.005 0.000 0.755 101 L CB -0.397 41.664 42.059 0.003 0.000 0.889 101 L HN 0.203 nan 8.230 nan 0.000 0.432 102 L N -0.655 120.574 121.223 0.009 0.000 1.990 102 L HA -0.291 4.049 4.340 0.000 0.000 0.213 102 L C 2.821 179.701 176.870 0.016 0.000 1.072 102 L CA 1.764 56.610 54.840 0.011 0.000 0.755 102 L CB -0.723 41.342 42.059 0.010 0.000 0.889 102 L HN 0.390 nan 8.230 nan 0.000 0.432 103 S N -0.234 115.476 115.700 0.017 0.000 2.372 103 S HA -0.273 4.198 4.470 0.000 0.000 0.227 103 S C 1.621 176.236 174.600 0.024 0.000 1.044 103 S CA 2.277 60.490 58.200 0.022 0.000 1.050 103 S CB -0.435 62.777 63.200 0.021 0.000 0.901 103 S HN 0.495 nan 8.310 nan 0.000 0.447 104 N N 0.239 118.950 118.700 0.018 0.000 2.058 104 N HA -0.149 4.591 4.740 0.000 0.000 0.191 104 N C 1.822 177.343 175.510 0.018 0.000 1.037 104 N CA 1.347 54.405 53.050 0.014 0.000 0.848 104 N CB -0.280 38.209 38.487 0.005 0.000 1.021 104 N HN 0.355 nan 8.380 nan 0.000 0.422 105 E N 0.793 121.004 120.200 0.019 0.000 2.086 105 E HA -0.211 4.139 4.350 0.000 0.000 0.205 105 E C 1.908 178.531 176.600 0.038 0.000 1.027 105 E CA 1.960 58.376 56.400 0.026 0.000 0.830 105 E CB -0.833 28.880 29.700 0.021 0.000 0.751 105 E HN 0.380 nan 8.360 nan 0.000 0.456 106 G N 0.883 109.705 108.800 0.036 0.000 2.628 106 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 106 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 106 G C 1.739 176.672 174.900 0.055 0.000 1.240 106 G CA 1.655 46.782 45.100 0.045 0.000 0.792 106 G HN 0.381 nan 8.290 nan 0.000 0.593 107 I N 0.760 121.362 120.570 0.053 0.000 2.118 107 I HA -0.198 3.972 4.170 0.000 0.000 0.241 107 I C 2.718 178.863 176.117 0.046 0.000 1.070 107 I CA 0.823 62.161 61.300 0.063 0.000 1.327 107 I CB -0.415 37.617 38.000 0.053 0.000 1.034 107 I HN 0.102 nan 8.210 nan 0.000 0.405 108 I N 1.120 121.706 120.570 0.026 0.000 2.127 108 I HA -0.286 3.884 4.170 0.000 0.000 0.241 108 I C 2.314 178.449 176.117 0.031 0.000 1.075 108 I CA 1.827 63.134 61.300 0.011 0.000 1.334 108 I CB -1.556 36.449 38.000 0.007 0.000 1.040 108 I HN 0.342 nan 8.210 nan 0.000 0.405 109 N N 1.012 119.745 118.700 0.055 0.000 2.120 109 N HA -0.153 4.587 4.740 0.000 0.000 0.188 109 N C 2.062 177.603 175.510 0.052 0.000 1.024 109 N CA 1.779 54.874 53.050 0.076 0.000 0.852 109 N CB -0.537 38.019 38.487 0.115 0.000 1.003 109 N HN 0.445 nan 8.380 nan 0.000 0.424 110 S N 1.044 116.784 115.700 0.066 0.000 2.402 110 S HA -0.268 4.202 4.470 0.000 0.000 0.233 110 S C 1.750 176.434 174.600 0.141 0.000 1.030 110 S CA 1.591 59.845 58.200 0.090 0.000 1.003 110 S CB -0.493 62.788 63.200 0.135 0.000 0.813 110 S HN 0.504 nan 8.310 nan 0.000 0.477 111 E N 1.428 121.673 120.200 0.076 0.000 2.113 111 E HA -0.340 4.010 4.350 0.000 0.000 0.210 111 E C 1.543 178.097 176.600 -0.077 0.000 1.040 111 E CA 2.066 58.448 56.400 -0.031 0.000 0.847 111 E CB -0.617 29.073 29.700 -0.017 0.000 0.755 111 E HN 0.540 nan 8.360 nan 0.000 0.459 112 D N 0.247 120.589 120.400 -0.098 0.000 2.182 112 D HA -0.142 4.498 4.640 0.000 0.000 0.201 112 D C 1.777 177.929 176.300 -0.246 0.000 0.986 112 D CA 0.970 54.845 54.000 -0.208 0.000 0.847 112 D CB -0.148 40.513 40.800 -0.231 0.000 0.942 112 D HN 0.388 nan 8.370 nan 0.000 0.467 113 E N -0.653 119.444 120.200 -0.172 0.000 2.274 113 E HA -0.119 4.231 4.350 0.000 0.000 0.194 113 E C 1.908 178.392 176.600 -0.193 0.000 0.996 113 E CA 0.353 56.635 56.400 -0.197 0.000 0.840 113 E CB 0.078 29.684 29.700 -0.157 0.000 0.772 113 E HN 0.562 nan 8.360 nan 0.000 0.491 114 H N 0.449 119.365 119.070 -0.257 0.000 2.256 114 H HA -0.134 4.422 4.556 0.000 0.000 0.299 114 H C 2.379 177.547 175.328 -0.267 0.000 1.071 114 H CA 1.051 56.912 56.048 -0.313 0.000 1.280 114 H CB -0.214 29.164 29.762 -0.640 0.000 1.370 114 H HN 0.085 nan 8.280 nan 0.000 0.490 115 L N 0.798 121.930 121.223 -0.152 0.000 2.030 115 L HA -0.248 4.092 4.340 0.000 0.000 0.222 115 L C 2.556 179.362 176.870 -0.107 0.000 1.082 115 L CA 1.293 56.039 54.840 -0.156 0.000 0.785 115 L CB -0.893 41.003 42.059 -0.273 0.000 0.895 115 L HN 0.183 nan 8.230 nan 0.000 0.439 116 L N -1.003 120.130 121.223 -0.150 0.000 2.042 116 L HA -0.191 4.149 4.340 0.000 0.000 0.210 116 L C 2.550 179.416 176.870 -0.007 0.000 1.076 116 L CA 2.207 57.007 54.840 -0.068 0.000 0.749 116 L CB -1.514 40.438 42.059 -0.178 0.000 0.893 116 L HN 0.374 nan 8.230 nan 0.000 0.432 117 A N -1.110 121.676 122.820 -0.056 0.000 1.845 117 A HA -0.201 4.119 4.320 0.000 0.000 0.215 117 A C 2.173 179.779 177.584 0.037 0.000 1.195 117 A CA 1.621 53.642 52.037 -0.028 0.000 0.616 117 A CB -1.019 17.925 19.000 -0.092 0.000 0.832 117 A HN 0.357 nan 8.150 nan 0.000 0.443 118 L N 0.476 121.710 121.223 0.019 0.000 2.151 118 L HA -0.253 4.087 4.340 0.000 0.000 0.215 118 L C 2.397 179.400 176.870 0.223 0.000 1.084 118 L CA 2.511 57.388 54.840 0.063 0.000 0.764 118 L CB -0.826 41.173 42.059 -0.100 0.000 0.891 118 L HN 0.707 nan 8.230 nan 0.000 0.435 119 E N -0.664 119.669 120.200 0.222 0.000 2.051 119 E HA -0.250 4.101 4.350 0.000 0.000 0.192 119 E C 2.261 179.061 176.600 0.333 0.000 0.991 119 E CA 1.290 57.910 56.400 0.368 0.000 0.799 119 E CB -0.029 29.885 29.700 0.357 0.000 0.748 119 E HN 0.499 nan 8.360 nan 0.000 0.449 120 R N 0.418 121.050 120.500 0.220 0.000 2.115 120 R HA -0.054 4.286 4.340 0.000 0.000 0.226 120 R C 2.581 178.950 176.300 0.115 0.000 1.100 120 R CA 1.168 57.369 56.100 0.167 0.000 0.980 120 R CB -0.204 30.161 30.300 0.108 0.000 0.875 120 R HN 0.095 nan 8.270 nan 0.000 0.445 121 K N 1.092 121.567 120.400 0.124 0.000 2.026 121 K HA -0.176 4.145 4.320 0.000 0.000 0.208 121 K C 2.050 178.697 176.600 0.078 0.000 1.048 121 K CA 1.181 57.534 56.287 0.109 0.000 0.929 121 K CB -0.117 32.472 32.500 0.149 0.000 0.713 121 K HN 0.031 nan 8.250 nan 0.000 0.439 122 L N 2.105 123.384 121.223 0.093 0.000 1.989 122 L HA -0.222 4.118 4.340 0.000 0.000 0.211 122 L C 2.347 179.051 176.870 -0.276 0.000 1.071 122 L CA 2.032 56.808 54.840 -0.108 0.000 0.749 122 L CB -0.655 41.380 42.059 -0.040 0.000 0.890 122 L HN 0.155 nan 8.230 nan 0.000 0.431 123 K N -0.365 119.842 120.400 -0.322 0.000 2.089 123 K HA -0.305 4.015 4.320 0.000 0.000 0.210 123 K C 2.316 178.910 176.600 -0.011 0.000 1.048 123 K CA 2.172 58.250 56.287 -0.350 0.000 0.926 123 K CB -0.269 32.271 32.500 0.068 0.000 0.714 123 K HN 0.407 nan 8.250 nan 0.000 0.448 124 K N 0.787 121.225 120.400 0.063 0.000 1.987 124 K HA -0.231 4.090 4.320 0.000 0.000 0.216 124 K C 2.208 178.982 176.600 0.289 0.000 1.051 124 K CA 2.458 58.856 56.287 0.185 0.000 0.942 124 K CB -0.250 32.307 32.500 0.096 0.000 0.722 124 K HN 0.344 nan 8.250 nan 0.000 0.444 125 M N 0.025 119.715 119.600 0.149 0.000 2.394 125 M HA -0.024 4.456 4.480 0.000 0.000 0.264 125 M C 1.625 178.067 176.300 0.238 0.000 1.073 125 M CA 1.309 56.723 55.300 0.191 0.000 1.111 125 M CB -0.260 32.473 32.600 0.222 0.000 1.401 125 M HN 0.044 nan 8.290 nan 0.000 0.448 126 L N 1.335 122.628 121.223 0.116 0.000 2.551 126 L HA 0.220 4.560 4.340 0.000 0.000 0.228 126 L C 1.158 178.060 176.870 0.054 0.000 1.153 126 L CA 0.463 55.383 54.840 0.133 0.000 0.851 126 L CB -1.297 40.714 42.059 -0.081 0.000 0.959 126 L HN 0.704 nan 8.230 nan 0.000 0.451 127 G N 0.685 109.445 108.800 -0.067 0.000 2.828 127 G HA2 -0.214 3.746 3.960 0.000 0.000 0.463 127 G HA3 -0.214 3.746 3.960 0.000 0.000 0.463 127 G C -2.167 172.515 174.900 -0.363 0.000 1.394 127 G CA -0.241 44.545 45.100 -0.523 0.000 0.862 127 G HN 0.080 nan 8.290 nan 0.000 0.540 128 P HA 0.068 nan 4.420 nan 0.000 0.249 128 P C 1.492 178.809 177.300 0.027 0.000 1.229 128 P CA 1.562 64.642 63.100 -0.033 0.000 0.788 128 P CB 0.160 31.839 31.700 -0.036 0.000 1.072 129 S N -1.313 114.378 115.700 -0.015 0.000 2.528 129 S HA 0.280 4.750 4.470 0.000 0.000 0.219 129 S C 1.179 175.831 174.600 0.087 0.000 0.985 129 S CA -0.133 58.089 58.200 0.038 0.000 0.914 129 S CB -0.652 62.564 63.200 0.026 0.000 0.776 129 S HN 0.147 nan 8.310 nan 0.000 0.526 130 A N 1.147 124.035 122.820 0.114 0.000 2.327 130 A HA 0.625 4.946 4.320 0.000 0.000 0.255 130 A C -0.224 177.490 177.584 0.216 0.000 1.099 130 A CA -0.380 51.759 52.037 0.170 0.000 0.801 130 A CB 0.426 19.529 19.000 0.171 0.000 1.062 130 A HN 0.544 nan 8.150 nan 0.000 0.496 131 V N 1.816 121.881 119.914 0.253 0.000 2.409 131 V HA 0.199 4.319 4.120 0.000 0.000 0.290 131 V C -0.628 175.559 176.094 0.156 0.000 1.017 131 V CA -0.713 61.698 62.300 0.184 0.000 0.841 131 V CB 1.468 33.344 31.823 0.089 0.000 1.003 131 V HN 0.936 nan 8.190 nan 0.000 0.426 132 D N 3.819 124.282 120.400 0.106 0.000 2.382 132 D HA 0.207 4.847 4.640 0.000 0.000 0.259 132 D C 0.935 177.078 176.300 -0.261 0.000 1.224 132 D CA 0.299 54.135 54.000 -0.273 0.000 0.894 132 D CB 1.178 41.953 40.800 -0.043 0.000 1.127 132 D HN 0.483 nan 8.370 nan 0.000 0.487 133 I N 2.491 122.834 120.570 -0.378 0.000 2.406 133 I HA 0.014 4.184 4.170 0.000 0.000 0.249 133 I C 2.058 178.049 176.117 -0.210 0.000 1.122 133 I CA 0.850 62.015 61.300 -0.226 0.000 1.431 133 I CB -0.040 37.844 38.000 -0.194 0.000 1.087 133 I HN 0.711 nan 8.210 nan 0.000 0.424 134 G N 0.398 109.041 108.800 -0.262 0.000 2.284 134 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 134 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 134 G C 1.019 175.734 174.900 -0.307 0.000 1.009 134 G CA 0.302 45.272 45.100 -0.217 0.000 0.625 134 G HN 0.230 nan 8.290 nan 0.000 0.501 135 N N 1.921 120.441 118.700 -0.299 0.000 2.417 135 N HA 0.011 4.751 4.740 0.000 0.000 0.187 135 N C 1.934 177.261 175.510 -0.305 0.000 1.027 135 N CA 2.346 55.198 53.050 -0.330 0.000 0.891 135 N CB -0.579 37.799 38.487 -0.181 0.000 0.956 135 N HN 1.765 nan 8.380 nan 0.000 0.442 136 G N -1.107 107.618 108.800 -0.126 0.000 2.131 136 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 136 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 136 G C -0.100 174.894 174.900 0.158 0.000 0.990 136 G CA 0.209 45.470 45.100 0.268 0.000 0.671 136 G HN 0.404 nan 8.290 nan 0.000 0.521 137 C N -1.032 118.211 119.300 -0.095 0.000 2.971 137 C HA 0.903 5.363 4.460 0.000 0.000 0.310 137 C C -0.627 174.156 174.990 -0.345 0.000 1.285 137 C CA -0.940 58.056 59.018 -0.036 0.000 1.593 137 C CB 1.508 29.247 27.740 -0.002 0.000 2.076 137 C HN 0.330 nan 8.230 nan 0.000 0.472 138 F N 0.924 120.905 119.950 0.053 0.000 2.547 138 F HA 0.445 4.972 4.527 0.000 0.000 0.316 138 F C -0.019 175.782 175.800 0.002 0.000 1.121 138 F CA -0.443 57.577 58.000 0.033 0.000 0.911 138 F CB 1.301 40.327 39.000 0.043 0.000 1.179 138 F HN 0.439 nan 8.300 nan 0.000 0.443 139 E N 1.727 122.012 120.200 0.143 0.000 2.194 139 E HA 0.304 4.654 4.350 0.000 0.000 0.284 139 E C -0.574 176.072 176.600 0.076 0.000 1.035 139 E CA 0.082 56.525 56.400 0.072 0.000 0.836 139 E CB 1.089 30.808 29.700 0.033 0.000 1.070 139 E HN 0.513 nan 8.360 nan 0.000 0.401 140 T N 3.754 118.305 114.554 -0.006 0.000 2.856 140 T HA 0.246 4.596 4.350 0.000 0.000 0.283 140 T C 0.620 175.267 174.700 -0.089 0.000 1.008 140 T CA -0.712 61.351 62.100 -0.061 0.000 0.997 140 T CB 0.698 69.420 68.868 -0.243 0.000 0.992 140 T HN 0.319 nan 8.240 nan 0.000 0.454 141 K N 2.809 123.225 120.400 0.027 0.000 2.555 141 K HA 0.024 4.344 4.320 0.000 0.000 0.193 141 K C 0.801 177.433 176.600 0.054 0.000 1.032 141 K CA 0.457 56.774 56.287 0.051 0.000 1.004 141 K CB -0.298 32.257 32.500 0.091 0.000 0.804 141 K HN 0.740 nan 8.250 nan 0.000 0.496 142 H N -1.278 117.731 119.070 -0.101 0.000 2.946 142 H HA 0.350 4.906 4.556 0.000 0.000 0.365 142 H C -0.816 174.340 175.328 -0.286 0.000 1.197 142 H CA -1.124 54.785 56.048 -0.232 0.000 1.131 142 H CB 0.957 30.478 29.762 -0.401 0.000 1.849 142 H HN -0.204 nan 8.280 nan 0.000 0.555 143 K N 0.155 120.362 120.400 -0.321 0.000 2.185 143 K HA 0.488 4.808 4.320 0.000 0.000 0.271 143 K C -0.872 175.501 176.600 -0.378 0.000 1.013 143 K CA -0.633 55.477 56.287 -0.295 0.000 0.943 143 K CB 1.120 33.532 32.500 -0.146 0.000 0.998 143 K HN 0.493 nan 8.250 nan 0.000 0.468 144 c N 4.530 122.932 118.600 -0.329 0.000 2.654 144 c HA 0.362 4.932 4.570 0.000 0.000 0.315 144 c C -0.833 172.930 174.090 -0.544 0.000 1.054 144 c CA -0.788 55.350 56.329 -0.318 0.000 1.419 144 c CB -1.041 41.292 42.510 -0.296 0.000 1.889 144 c HN 1.097 nan 8.230 nan 0.000 0.447 145 N N 3.234 121.640 118.700 -0.490 0.000 2.418 145 N HA 0.212 4.952 4.740 0.000 0.000 0.283 145 N C 0.990 176.299 175.510 -0.335 0.000 1.267 145 N CA -0.349 52.301 53.050 -0.666 0.000 0.975 145 N CB 0.227 38.534 38.487 -0.300 0.000 1.167 145 N HN 0.556 nan 8.380 nan 0.000 0.581 146 Q N -0.623 119.060 119.800 -0.196 0.000 2.096 146 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 146 Q C 1.369 177.337 176.000 -0.054 0.000 0.993 146 Q CA 2.712 58.464 55.803 -0.084 0.000 0.862 146 Q CB -1.035 27.688 28.738 -0.026 0.000 0.915 146 Q HN 0.802 nan 8.270 nan 0.000 0.416 147 T N -0.478 114.059 114.554 -0.028 0.000 2.674 147 T HA -0.202 4.148 4.350 0.000 0.000 0.265 147 T C 1.927 176.648 174.700 0.035 0.000 1.039 147 T CA 1.316 63.423 62.100 0.012 0.000 1.150 147 T CB -1.149 67.738 68.868 0.032 0.000 0.864 147 T HN 0.621 nan 8.240 nan 0.000 0.427 148 c N 1.644 120.282 118.600 0.064 0.000 2.385 148 c HA -0.094 4.476 4.570 0.000 0.000 0.275 148 c C 2.581 176.656 174.090 -0.026 0.000 1.207 148 c CA 0.932 57.342 56.329 0.136 0.000 1.760 148 c CB -1.555 41.075 42.510 0.199 0.000 2.051 148 c HN 0.521 nan 8.230 nan 0.000 0.467 149 L N 1.174 122.329 121.223 -0.112 0.000 2.131 149 L HA -0.060 4.280 4.340 0.000 0.000 0.210 149 L C 2.221 179.031 176.870 -0.101 0.000 1.092 149 L CA 2.345 57.084 54.840 -0.168 0.000 0.759 149 L CB -0.910 41.062 42.059 -0.144 0.000 0.903 149 L HN 0.398 nan 8.230 nan 0.000 0.435 150 D N -0.689 119.689 120.400 -0.036 0.000 2.178 150 D HA -0.145 4.495 4.640 0.000 0.000 0.202 150 D C 2.253 178.564 176.300 0.020 0.000 0.974 150 D CA 0.873 54.874 54.000 0.002 0.000 0.841 150 D CB 0.071 40.877 40.800 0.011 0.000 0.953 150 D HN 0.368 nan 8.370 nan 0.000 0.478 151 R N 0.302 120.827 120.500 0.042 0.000 2.096 151 R HA -0.009 4.331 4.340 0.000 0.000 0.235 151 R C 2.518 178.863 176.300 0.075 0.000 1.127 151 R CA 0.575 56.735 56.100 0.100 0.000 0.968 151 R CB -0.111 30.318 30.300 0.216 0.000 0.861 151 R HN 0.206 nan 8.270 nan 0.000 0.440 152 I N 0.238 120.758 120.570 -0.084 0.000 2.226 152 I HA -0.261 3.909 4.170 0.000 0.000 0.245 152 I C 2.427 178.430 176.117 -0.189 0.000 1.100 152 I CA 1.250 62.382 61.300 -0.281 0.000 1.374 152 I CB -0.320 37.305 38.000 -0.625 0.000 1.057 152 I HN 0.219 nan 8.210 nan 0.000 0.413 153 A N 0.415 123.207 122.820 -0.047 0.000 1.969 153 A HA -0.002 4.318 4.320 0.000 0.000 0.218 153 A C 2.386 180.046 177.584 0.126 0.000 1.169 153 A CA 1.580 53.711 52.037 0.157 0.000 0.635 153 A CB -0.501 18.601 19.000 0.170 0.000 0.810 153 A HN 0.428 nan 8.150 nan 0.000 0.445 154 A N -2.029 120.834 122.820 0.073 0.000 2.132 154 A HA 0.420 4.740 4.320 0.000 0.000 0.213 154 A C 1.818 179.441 177.584 0.065 0.000 1.154 154 A CA 1.207 53.283 52.037 0.064 0.000 0.753 154 A CB -0.670 18.359 19.000 0.048 0.000 0.826 154 A HN 1.820 nan 8.150 nan 0.000 0.469 155 G N -0.610 108.234 108.800 0.073 0.000 2.143 155 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 155 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 155 G C 0.629 175.571 174.900 0.070 0.000 0.991 155 G CA 1.205 46.350 45.100 0.075 0.000 0.689 155 G HN 1.472 nan 8.290 nan 0.000 0.522 156 T N -2.220 112.381 114.554 0.078 0.000 3.275 156 T HA 0.599 4.949 4.350 0.000 0.000 0.265 156 T C 0.159 174.912 174.700 0.089 0.000 0.978 156 T CA -0.444 61.688 62.100 0.053 0.000 0.923 156 T CB -0.019 68.867 68.868 0.031 0.000 1.126 156 T HN 0.767 nan 8.240 nan 0.000 0.538 157 F N 2.373 122.301 119.950 -0.037 0.000 2.379 157 F HA 0.719 5.246 4.527 0.000 0.000 0.332 157 F C -0.345 175.424 175.800 -0.052 0.000 1.096 157 F CA -1.367 56.607 58.000 -0.043 0.000 1.105 157 F CB 1.343 40.317 39.000 -0.044 0.000 1.189 157 F HN 0.260 nan 8.300 nan 0.000 0.515 158 N N 3.761 121.803 118.700 -1.097 0.000 2.533 158 N HA 0.539 5.279 4.740 0.000 0.000 0.289 158 N C -1.222 173.579 175.510 -1.183 0.000 1.103 158 N CA -0.386 52.138 53.050 -0.876 0.000 0.877 158 N CB 1.558 39.770 38.487 -0.460 0.000 1.419 158 N HN 0.870 nan 8.380 nan 0.000 0.517 159 A N 1.886 124.178 122.820 -0.879 0.000 2.429 159 A HA 0.498 4.818 4.320 0.000 0.000 0.242 159 A C 1.522 178.886 177.584 -0.367 0.000 1.088 159 A CA 0.687 52.443 52.037 -0.468 0.000 0.784 159 A CB -0.562 18.322 19.000 -0.193 0.000 1.038 159 A HN 1.625 nan 8.150 nan 0.000 0.501 160 G N -0.160 108.491 108.800 -0.248 0.000 2.234 160 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 160 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 160 G C 0.780 175.505 174.900 -0.293 0.000 0.987 160 G CA 1.181 46.152 45.100 -0.215 0.000 0.625 160 G HN 0.870 nan 8.290 nan 0.000 0.532 161 E N -0.300 119.619 120.200 -0.469 0.000 2.268 161 E HA 0.160 4.510 4.350 0.000 0.000 0.195 161 E C 0.999 177.112 176.600 -0.811 0.000 0.995 161 E CA 0.797 56.803 56.400 -0.657 0.000 0.836 161 E CB -0.203 28.973 29.700 -0.873 0.000 0.763 161 E HN 0.604 nan 8.360 nan 0.000 0.491 162 F N 0.519 120.337 119.950 -0.220 0.000 2.893 162 F HA 0.220 4.747 4.527 0.000 0.000 0.340 162 F C 0.065 175.786 175.800 -0.131 0.000 1.300 162 F CA -0.473 57.432 58.000 -0.158 0.000 1.227 162 F CB -0.110 38.770 39.000 -0.199 0.000 1.044 162 F HN -0.193 nan 8.300 nan 0.000 0.512 163 S N 0.802 116.475 115.700 -0.046 0.000 3.375 163 S HA -0.219 4.251 4.470 0.000 0.000 0.235 163 S C -0.466 174.117 174.600 -0.028 0.000 0.683 163 S CA 0.351 58.520 58.200 -0.050 0.000 1.383 163 S CB -1.506 61.673 63.200 -0.035 0.000 1.014 163 S HN 0.508 nan 8.310 nan 0.000 0.393 164 L N 1.771 122.959 121.223 -0.058 0.000 2.393 164 L HA 0.652 4.992 4.340 0.000 0.000 0.260 164 L C -2.117 174.692 176.870 -0.102 0.000 1.002 164 L CA -2.891 51.917 54.840 -0.052 0.000 0.818 164 L CB 1.992 44.039 42.059 -0.019 0.000 1.369 164 L HN 0.154 nan 8.230 nan 0.000 0.412 165 P HA 0.073 nan 4.420 nan 0.000 0.268 165 P C -0.804 176.343 177.300 -0.255 0.000 1.208 165 P CA 0.027 63.034 63.100 -0.156 0.000 0.777 165 P CB 0.710 32.323 31.700 -0.145 0.000 0.875 166 T N 2.042 116.438 114.554 -0.263 0.000 2.921 166 T HA 0.468 4.818 4.350 0.000 0.000 0.297 166 T C -0.515 174.043 174.700 -0.237 0.000 1.013 166 T CA -0.298 61.626 62.100 -0.294 0.000 0.990 166 T CB 0.348 69.107 68.868 -0.181 0.000 1.023 166 T HN 0.089 nan 8.240 nan 0.000 0.447 167 F N 3.581 123.523 119.950 -0.014 0.000 2.412 167 F HA 0.360 4.887 4.527 0.000 0.000 0.348 167 F C 0.867 176.656 175.800 -0.018 0.000 1.102 167 F CA -0.813 57.182 58.000 -0.009 0.000 1.196 167 F CB 0.768 39.769 39.000 0.002 0.000 1.144 167 F HN 0.442 nan 8.300 nan 0.000 0.541 168 D N 1.845 122.346 120.400 0.169 0.000 2.492 168 D HA 0.198 4.838 4.640 0.000 0.000 0.248 168 D C -0.400 175.940 176.300 0.067 0.000 1.101 168 D CA -0.506 53.542 54.000 0.080 0.000 0.840 168 D CB 1.722 42.543 40.800 0.035 0.000 1.209 168 D HN 0.339 nan 8.370 nan 0.000 0.524 169 S N 0.000 115.730 115.700 0.050 0.000 2.498 169 S HA 0.000 4.470 4.470 0.000 0.000 0.327 169 S CA 0.000 58.218 58.200 0.030 0.000 1.107 169 S CB 0.000 63.214 63.200 0.024 0.000 0.593 169 S HN 0.000 nan 8.310 nan 0.000 0.517