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 3k3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQSVEVMRD SYGVPHVFAD SHYGLYYGYG YAVAQDRLFQ MDMARRSFVG DATA SEQUENCE TTAAVLGPGE QDAYVKYDMQ VRQNFTPASI QRQIAALSKD ERDIFRGYAD DATA SEQUENCE GYNAYLEQVR RRPELLPKEY VDFDFQPEPL TDFDVVMIWV GSMANRFSDT DATA SEQUENCE NLEVTALAMR QSLEKQHGPE RGRALFDELL WINDTTAPTT VPAPAA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.958 176.000 -0.069 0.000 1.003 1 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 1 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 2 V N 4.514 124.397 119.914 -0.052 0.000 2.686 2 V HA 0.746 4.867 4.120 0.001 0.000 0.306 2 V C -1.465 174.606 176.094 -0.038 0.000 1.065 2 V CA 0.072 62.340 62.300 -0.053 0.000 0.894 2 V CB 2.034 33.832 31.823 -0.043 0.000 1.004 2 V HN 0.843 nan 8.190 nan 0.000 0.424 3 Q N 4.226 124.002 119.800 -0.040 0.000 2.814 3 Q HA 0.818 5.159 4.340 0.001 0.000 0.322 3 Q C -1.398 174.587 176.000 -0.024 0.000 0.888 3 Q CA -0.872 54.919 55.803 -0.021 0.000 0.768 3 Q CB 2.150 30.886 28.738 -0.004 0.000 1.443 3 Q HN 0.818 nan 8.270 nan 0.000 0.497 4 S N -0.351 115.345 115.700 -0.005 0.000 2.536 4 S HA 0.800 5.271 4.470 0.001 0.000 0.287 4 S C -0.854 173.762 174.600 0.026 0.000 1.101 4 S CA -0.619 57.579 58.200 -0.003 0.000 0.950 4 S CB 1.799 64.997 63.200 -0.003 0.000 1.056 4 S HN 0.513 nan 8.310 nan 0.000 0.481 5 V N 2.335 122.266 119.914 0.028 0.000 2.604 5 V HA 0.621 4.741 4.120 0.001 0.000 0.305 5 V C -0.485 175.649 176.094 0.067 0.000 1.043 5 V CA -0.786 61.555 62.300 0.069 0.000 0.888 5 V CB 1.514 33.390 31.823 0.088 0.000 0.995 5 V HN 1.061 nan 8.190 nan 0.000 0.429 6 E N 3.387 123.660 120.200 0.121 0.000 2.165 6 E HA 0.696 5.047 4.350 0.001 0.000 0.266 6 E C -1.500 175.205 176.600 0.175 0.000 0.889 6 E CA -0.815 55.659 56.400 0.124 0.000 0.756 6 E CB 2.207 31.974 29.700 0.111 0.000 1.131 6 E HN 0.315 nan 8.360 nan 0.000 0.411 7 V N 4.963 124.950 119.914 0.122 0.000 2.383 7 V HA 0.308 4.429 4.120 0.001 0.000 0.275 7 V C 0.037 176.222 176.094 0.152 0.000 1.036 7 V CA -0.353 62.027 62.300 0.134 0.000 0.889 7 V CB 0.819 32.712 31.823 0.116 0.000 0.985 7 V HN 0.787 nan 8.190 nan 0.000 0.459 8 M N 5.772 125.489 119.600 0.195 0.000 2.364 8 M HA 0.597 5.077 4.480 0.001 0.000 0.334 8 M C -0.513 175.904 176.300 0.195 0.000 1.107 8 M CA -0.696 54.721 55.300 0.195 0.000 0.988 8 M CB 2.177 34.927 32.600 0.249 0.000 1.673 8 M HN 0.422 nan 8.290 nan 0.000 0.441 9 R N 2.379 122.967 120.500 0.147 0.000 2.338 9 R HA 0.298 4.639 4.340 0.001 0.000 0.317 9 R C -0.492 175.891 176.300 0.138 0.000 0.968 9 R CA -0.545 55.638 56.100 0.138 0.000 0.849 9 R CB 1.076 31.432 30.300 0.094 0.000 1.128 9 R HN 0.724 nan 8.270 nan 0.000 0.448 10 D N 1.006 121.512 120.400 0.178 0.000 2.425 10 D HA -0.026 4.614 4.640 0.001 0.000 0.274 10 D C 0.794 177.172 176.300 0.129 0.000 1.242 10 D CA -0.358 53.738 54.000 0.160 0.000 1.060 10 D CB 0.246 41.178 40.800 0.221 0.000 1.112 10 D HN 0.321 nan 8.370 nan 0.000 0.561 11 S N -1.615 114.167 115.700 0.137 0.000 2.447 11 S HA -0.167 4.304 4.470 0.001 0.000 0.233 11 S C 1.583 176.142 174.600 -0.067 0.000 1.006 11 S CA 0.648 58.871 58.200 0.039 0.000 0.957 11 S CB -0.745 62.475 63.200 0.033 0.000 0.773 11 S HN 0.569 nan 8.310 nan 0.000 0.507 12 Y N 1.107 121.434 120.300 0.045 0.000 2.444 12 Y HA 0.440 4.990 4.550 0.001 0.000 0.249 12 Y C 1.831 177.754 175.900 0.039 0.000 1.134 12 Y CA -0.036 58.087 58.100 0.039 0.000 1.261 12 Y CB 0.660 39.143 38.460 0.038 0.000 1.143 12 Y HN 0.413 nan 8.280 nan 0.000 0.523 13 G N 0.751 109.648 108.800 0.162 0.000 2.144 13 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 13 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 13 G C -0.087 174.873 174.900 0.100 0.000 0.988 13 G CA -0.022 45.143 45.100 0.107 0.000 0.659 13 G HN 0.334 nan 8.290 nan 0.000 0.522 14 V N -1.037 118.947 119.914 0.116 0.000 2.583 14 V HA 0.773 4.894 4.120 0.001 0.000 0.287 14 V C -1.581 174.532 176.094 0.032 0.000 1.051 14 V CA -2.125 60.205 62.300 0.050 0.000 1.010 14 V CB 1.358 33.183 31.823 0.003 0.000 0.988 14 V HN 0.167 nan 8.190 nan 0.000 0.478 15 P HA 0.380 nan 4.420 nan 0.000 0.279 15 P C -1.195 175.985 177.300 -0.200 0.000 1.239 15 P CA 0.021 63.115 63.100 -0.010 0.000 0.789 15 P CB 0.469 32.186 31.700 0.027 0.000 0.933 16 H N 0.188 119.243 119.070 -0.025 0.000 2.708 16 H HA 0.344 4.901 4.556 0.001 0.000 0.320 16 H C -0.147 175.061 175.328 -0.199 0.000 0.991 16 H CA -0.793 55.168 56.048 -0.143 0.000 1.243 16 H CB 1.101 30.816 29.762 -0.077 0.000 1.446 16 H HN 0.127 nan 8.280 nan 0.000 0.502 17 V N 1.105 120.871 119.914 -0.247 0.000 2.439 17 V HA 0.515 4.636 4.120 0.001 0.000 0.282 17 V C -0.506 175.353 176.094 -0.393 0.000 1.039 17 V CA -0.666 61.524 62.300 -0.183 0.000 0.913 17 V CB 0.611 32.366 31.823 -0.113 0.000 0.983 17 V HN 0.440 nan 8.190 nan 0.000 0.460 18 F N 3.349 123.311 119.950 0.021 0.000 2.460 18 F HA 0.890 5.418 4.527 0.001 0.000 0.341 18 F C 0.441 176.250 175.800 0.014 0.000 1.130 18 F CA -0.015 57.993 58.000 0.013 0.000 0.962 18 F CB 1.827 40.835 39.000 0.014 0.000 1.171 18 F HN 0.996 nan 8.300 nan 0.000 0.436 19 A N 2.158 125.067 122.820 0.148 0.000 2.602 19 A HA 0.630 4.951 4.320 0.001 0.000 0.290 19 A C -0.632 177.000 177.584 0.080 0.000 1.114 19 A CA -0.636 51.465 52.037 0.106 0.000 0.683 19 A CB 1.367 20.423 19.000 0.093 0.000 1.281 19 A HN 0.527 nan 8.150 nan 0.000 0.416 20 D N 0.088 120.524 120.400 0.061 0.000 2.379 20 D HA 0.210 4.851 4.640 0.001 0.000 0.208 20 D C 0.758 177.064 176.300 0.009 0.000 1.065 20 D CA 1.345 55.364 54.000 0.032 0.000 0.848 20 D CB 0.572 41.386 40.800 0.024 0.000 0.949 20 D HN 0.626 nan 8.370 nan 0.000 0.509 21 S N -1.673 114.051 115.700 0.040 0.000 2.704 21 S HA 0.300 4.770 4.470 0.001 0.000 0.296 21 S C 0.763 175.433 174.600 0.117 0.000 1.138 21 S CA -0.599 57.619 58.200 0.030 0.000 0.875 21 S CB 1.538 64.786 63.200 0.080 0.000 1.151 21 S HN -0.100 nan 8.310 nan 0.000 0.500 22 H N -0.247 118.924 119.070 0.167 0.000 2.389 22 H HA 0.014 4.571 4.556 0.001 0.000 0.299 22 H C 1.609 177.118 175.328 0.302 0.000 1.081 22 H CA 2.135 58.314 56.048 0.218 0.000 1.345 22 H CB -0.502 29.345 29.762 0.142 0.000 1.393 22 H HN 0.786 nan 8.280 nan 0.000 0.520 23 Y N 0.875 121.343 120.300 0.279 0.000 2.145 23 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 23 Y C 2.684 178.748 175.900 0.272 0.000 1.145 23 Y CA 1.762 60.009 58.100 0.245 0.000 1.148 23 Y CB -0.472 38.082 38.460 0.156 0.000 0.981 23 Y HN 0.178 nan 8.280 nan 0.000 0.507 24 G N -0.183 108.841 108.800 0.373 0.000 2.408 24 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 24 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 24 G C 1.549 176.569 174.900 0.201 0.000 1.150 24 G CA 0.920 46.173 45.100 0.255 0.000 0.776 24 G HN 0.422 nan 8.290 nan 0.000 0.542 25 L N -0.815 120.509 121.223 0.169 0.000 2.131 25 L HA 0.050 4.391 4.340 0.001 0.000 0.210 25 L C 2.228 179.047 176.870 -0.086 0.000 1.092 25 L CA 1.483 56.328 54.840 0.009 0.000 0.759 25 L CB -0.221 41.817 42.059 -0.034 0.000 0.903 25 L HN 0.343 nan 8.230 nan 0.000 0.435 26 Y N -3.819 116.582 120.300 0.168 0.000 2.458 26 Y HA -0.021 4.530 4.550 0.001 0.000 0.254 26 Y C 1.908 177.869 175.900 0.102 0.000 1.120 26 Y CA 0.347 58.577 58.100 0.216 0.000 1.282 26 Y CB -0.245 38.327 38.460 0.187 0.000 1.109 26 Y HN 0.135 nan 8.280 nan 0.000 0.526 27 Y N 0.304 120.629 120.300 0.042 0.000 2.163 27 Y HA -0.110 4.441 4.550 0.001 0.000 0.288 27 Y C 2.420 178.346 175.900 0.044 0.000 1.136 27 Y CA 1.783 59.859 58.100 -0.039 0.000 1.147 27 Y CB -0.506 37.909 38.460 -0.076 0.000 0.987 27 Y HN 0.068 nan 8.280 nan 0.000 0.509 28 G N -1.227 107.718 108.800 0.242 0.000 2.408 28 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 28 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 28 G C 1.479 176.476 174.900 0.161 0.000 1.150 28 G CA 0.877 46.076 45.100 0.165 0.000 0.776 28 G HN 0.503 nan 8.290 nan 0.000 0.542 29 Y N 2.142 122.421 120.300 -0.034 0.000 2.133 29 Y HA -0.011 4.539 4.550 0.001 0.000 0.287 29 Y C 2.723 178.541 175.900 -0.136 0.000 1.134 29 Y CA 1.289 59.352 58.100 -0.061 0.000 1.133 29 Y CB -0.859 37.557 38.460 -0.074 0.000 0.987 29 Y HN 0.105 nan 8.280 nan 0.000 0.502 30 G N -1.281 107.248 108.800 -0.452 0.000 2.432 30 G HA2 -0.351 3.610 3.960 0.001 0.000 0.219 30 G HA3 -0.351 3.610 3.960 0.001 0.000 0.219 30 G C 1.690 176.350 174.900 -0.399 0.000 1.135 30 G CA 0.950 45.482 45.100 -0.946 0.000 0.767 30 G HN 0.564 nan 8.290 nan 0.000 0.550 31 Y N 1.752 121.844 120.300 -0.347 0.000 2.163 31 Y HA 0.037 4.588 4.550 0.001 0.000 0.288 31 Y C 2.913 178.675 175.900 -0.230 0.000 1.136 31 Y CA 1.584 59.526 58.100 -0.264 0.000 1.147 31 Y CB -0.209 38.133 38.460 -0.197 0.000 0.987 31 Y HN 0.232 nan 8.280 nan 0.000 0.509 32 A N -0.924 121.899 122.820 0.005 0.000 1.969 32 A HA -0.103 4.218 4.320 0.001 0.000 0.218 32 A C 2.218 179.718 177.584 -0.140 0.000 1.169 32 A CA 1.667 53.672 52.037 -0.053 0.000 0.635 32 A CB -1.156 17.891 19.000 0.078 0.000 0.810 32 A HN 0.340 nan 8.150 nan 0.000 0.445 33 V N -0.221 119.619 119.914 -0.123 0.000 2.515 33 V HA -0.202 3.918 4.120 0.001 0.000 0.250 33 V C 2.958 179.022 176.094 -0.050 0.000 1.058 33 V CA 1.672 63.934 62.300 -0.062 0.000 1.064 33 V CB -1.098 30.674 31.823 -0.086 0.000 0.675 33 V HN 0.586 nan 8.190 nan 0.000 0.461 34 A N -0.700 122.006 122.820 -0.191 0.000 2.015 34 A HA -0.232 4.088 4.320 0.001 0.000 0.219 34 A C 2.198 179.542 177.584 -0.399 0.000 1.163 34 A CA 1.589 53.415 52.037 -0.352 0.000 0.646 34 A CB -0.319 18.299 19.000 -0.636 0.000 0.806 34 A HN 0.638 nan 8.150 nan 0.000 0.448 35 Q N -0.628 118.778 119.800 -0.655 0.000 2.096 35 Q HA -0.113 4.228 4.340 0.001 0.000 0.197 35 Q C 1.184 177.034 176.000 -0.251 0.000 0.964 35 Q CA 1.328 56.695 55.803 -0.727 0.000 0.838 35 Q CB -0.110 28.166 28.738 -0.771 0.000 0.906 35 Q HN 0.579 nan 8.270 nan 0.000 0.444 36 D N 0.131 120.443 120.400 -0.147 0.000 2.162 36 D HA -0.010 4.631 4.640 0.001 0.000 0.205 36 D C 0.443 176.758 176.300 0.025 0.000 0.964 36 D CA 0.893 54.872 54.000 -0.036 0.000 0.847 36 D CB 0.359 41.155 40.800 -0.007 0.000 0.988 36 D HN 0.029 nan 8.370 nan 0.000 0.480 37 R N 1.013 121.543 120.500 0.050 0.000 2.629 37 R HA 0.292 4.633 4.340 0.001 0.000 0.277 37 R C 0.816 177.225 176.300 0.181 0.000 1.637 37 R CA -0.111 56.057 56.100 0.114 0.000 1.663 37 R CB 0.618 30.984 30.300 0.110 0.000 1.228 37 R HN 0.111 nan 8.270 nan 0.000 0.632 38 L N 0.245 121.590 121.223 0.203 0.000 2.068 38 L HA 0.055 4.396 4.340 0.001 0.000 0.204 38 L C 1.578 178.677 176.870 0.382 0.000 1.076 38 L CA 1.321 56.333 54.840 0.286 0.000 0.753 38 L CB -0.068 42.148 42.059 0.262 0.000 0.910 38 L HN 0.306 nan 8.230 nan 0.000 0.439 39 F N -0.051 119.989 119.950 0.151 0.000 2.234 39 F HA -0.173 4.355 4.527 0.001 0.000 0.296 39 F C 2.632 178.417 175.800 -0.025 0.000 1.089 39 F CA 1.335 59.306 58.000 -0.049 0.000 1.343 39 F CB -0.042 38.773 39.000 -0.308 0.000 1.040 39 F HN 0.086 nan 8.300 nan 0.000 0.498 40 Q N -0.363 119.520 119.800 0.138 0.000 2.050 40 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 40 Q C 2.094 178.079 176.000 -0.025 0.000 0.980 40 Q CA 1.599 57.429 55.803 0.045 0.000 0.840 40 Q CB -0.036 28.758 28.738 0.093 0.000 0.898 40 Q HN 0.300 nan 8.270 nan 0.000 0.424 41 M N 0.604 120.231 119.600 0.046 0.000 2.200 41 M HA -0.123 4.358 4.480 0.001 0.000 0.265 41 M C 1.685 177.955 176.300 -0.050 0.000 1.066 41 M CA 1.189 56.498 55.300 0.015 0.000 1.127 41 M CB -0.943 31.690 32.600 0.055 0.000 1.379 41 M HN 0.217 nan 8.290 nan 0.000 0.420 42 D N 0.341 120.738 120.400 -0.006 0.000 2.097 42 D HA -0.145 4.496 4.640 0.001 0.000 0.195 42 D C 1.892 178.064 176.300 -0.213 0.000 0.989 42 D CA 1.271 55.246 54.000 -0.041 0.000 0.827 42 D CB 0.127 40.967 40.800 0.066 0.000 0.966 42 D HN 0.100 nan 8.370 nan 0.000 0.456 43 M N 0.051 119.428 119.600 -0.373 0.000 2.394 43 M HA 0.092 4.573 4.480 0.001 0.000 0.264 43 M C 2.104 178.175 176.300 -0.382 0.000 1.073 43 M CA 0.591 55.629 55.300 -0.436 0.000 1.111 43 M CB -0.780 31.491 32.600 -0.549 0.000 1.401 43 M HN 0.090 nan 8.290 nan 0.000 0.448 44 A N 0.337 122.977 122.820 -0.300 0.000 1.855 44 A HA -0.157 4.164 4.320 0.001 0.000 0.215 44 A C 2.359 179.672 177.584 -0.453 0.000 1.191 44 A CA 1.451 53.269 52.037 -0.365 0.000 0.613 44 A CB -0.626 18.345 19.000 -0.048 0.000 0.829 44 A HN 0.377 nan 8.150 nan 0.000 0.442 45 R N 0.314 120.701 120.500 -0.188 0.000 2.083 45 R HA -0.144 4.197 4.340 0.001 0.000 0.237 45 R C 2.160 178.357 176.300 -0.173 0.000 1.137 45 R CA 1.918 57.956 56.100 -0.104 0.000 0.951 45 R CB -0.482 29.773 30.300 -0.076 0.000 0.851 45 R HN 0.579 nan 8.270 nan 0.000 0.434 46 R N -0.136 120.232 120.500 -0.220 0.000 2.152 46 R HA -0.058 4.283 4.340 0.001 0.000 0.232 46 R C 2.494 178.647 176.300 -0.245 0.000 1.117 46 R CA 1.430 57.404 56.100 -0.211 0.000 0.981 46 R CB -0.306 29.848 30.300 -0.243 0.000 0.870 46 R HN 0.212 nan 8.270 nan 0.000 0.451 47 S N 0.031 115.494 115.700 -0.395 0.000 2.406 47 S HA -0.046 4.425 4.470 0.001 0.000 0.228 47 S C 1.236 175.671 174.600 -0.274 0.000 1.020 47 S CA 0.876 58.855 58.200 -0.368 0.000 0.965 47 S CB 0.033 62.817 63.200 -0.692 0.000 0.798 47 S HN 0.226 nan 8.310 nan 0.000 0.488 48 F N 0.344 120.244 119.950 -0.083 0.000 2.746 48 F HA 0.367 4.895 4.527 0.001 0.000 0.297 48 F C 1.869 177.462 175.800 -0.345 0.000 1.113 48 F CA -0.203 57.690 58.000 -0.179 0.000 1.367 48 F CB -0.316 38.568 39.000 -0.192 0.000 1.111 48 F HN 0.054 nan 8.300 nan 0.000 0.590 49 V N -0.722 119.108 119.914 -0.140 0.000 2.685 49 V HA 0.345 4.466 4.120 0.001 0.000 0.244 49 V C 1.544 177.625 176.094 -0.020 0.000 1.054 49 V CA 0.993 63.191 62.300 -0.169 0.000 1.076 49 V CB -0.519 31.288 31.823 -0.026 0.000 0.725 49 V HN 0.411 nan 8.190 nan 0.000 0.467 50 G N 1.512 110.264 108.800 -0.080 0.000 2.427 50 G HA2 -0.153 3.807 3.960 0.001 0.000 0.193 50 G HA3 -0.153 3.807 3.960 0.001 0.000 0.193 50 G C 0.270 175.133 174.900 -0.061 0.000 1.086 50 G CA 0.168 45.210 45.100 -0.096 0.000 0.818 50 G HN 0.665 nan 8.290 nan 0.000 0.490 51 T N -2.720 111.783 114.554 -0.085 0.000 3.415 51 T HA 0.447 4.797 4.350 0.001 0.000 0.282 51 T C 1.772 176.382 174.700 -0.150 0.000 1.007 51 T CA 1.013 63.060 62.100 -0.088 0.000 0.958 51 T CB 0.417 69.243 68.868 -0.069 0.000 1.171 51 T HN 0.947 nan 8.240 nan 0.000 0.500 52 T N -0.275 114.184 114.554 -0.158 0.000 2.770 52 T HA 0.098 4.448 4.350 0.001 0.000 0.263 52 T C 2.350 176.907 174.700 -0.238 0.000 1.039 52 T CA 0.878 62.819 62.100 -0.266 0.000 1.142 52 T CB -0.745 67.948 68.868 -0.291 0.000 0.868 52 T HN 0.433 nan 8.240 nan 0.000 0.435 53 A N 1.757 124.533 122.820 -0.074 0.000 2.076 53 A HA 0.329 4.650 4.320 0.001 0.000 0.220 53 A C 2.721 180.294 177.584 -0.019 0.000 1.160 53 A CA 1.700 53.760 52.037 0.038 0.000 0.653 53 A CB -1.295 17.758 19.000 0.089 0.000 0.801 53 A HN 0.819 nan 8.150 nan 0.000 0.455 54 A N -0.387 122.386 122.820 -0.078 0.000 2.019 54 A HA 0.069 4.390 4.320 0.001 0.000 0.219 54 A C 2.080 179.586 177.584 -0.130 0.000 1.164 54 A CA 2.068 54.056 52.037 -0.082 0.000 0.644 54 A CB -0.620 18.329 19.000 -0.084 0.000 0.805 54 A HN 1.053 nan 8.150 nan 0.000 0.449 55 V N -3.612 116.155 119.914 -0.245 0.000 3.048 55 V HA 0.415 4.536 4.120 0.001 0.000 0.241 55 V C 0.404 176.379 176.094 -0.198 0.000 1.129 55 V CA 0.120 62.185 62.300 -0.392 0.000 1.128 55 V CB -0.893 30.311 31.823 -1.031 0.000 0.849 55 V HN 0.305 nan 8.190 nan 0.000 0.475 56 L N -0.582 120.567 121.223 -0.124 0.000 2.327 56 L HA 1.104 5.445 4.340 0.001 0.000 0.258 56 L C 0.139 177.204 176.870 0.326 0.000 1.024 56 L CA -0.155 54.753 54.840 0.115 0.000 0.825 56 L CB 0.772 42.918 42.059 0.146 0.000 1.386 56 L HN 0.586 nan 8.230 nan 0.000 0.417 57 G N -0.017 109.006 108.800 0.371 0.000 2.549 57 G HA2 0.148 4.108 3.960 0.001 0.000 0.404 57 G HA3 0.148 4.108 3.960 0.001 0.000 0.404 57 G C -2.948 172.008 174.900 0.093 0.000 1.292 57 G CA -0.395 44.843 45.100 0.230 0.000 0.935 57 G HN 0.798 nan 8.290 nan 0.000 0.512 58 P HA 0.727 nan 4.420 nan 0.000 0.281 58 P C 0.646 177.849 177.300 -0.162 0.000 1.264 58 P CA 1.015 64.095 63.100 -0.033 0.000 0.824 58 P CB 1.267 32.966 31.700 -0.003 0.000 1.092 59 G N 0.374 108.991 108.800 -0.306 0.000 2.352 59 G HA2 -0.166 3.794 3.960 0.001 0.000 0.324 59 G HA3 -0.166 3.794 3.960 0.001 0.000 0.324 59 G C 0.636 175.237 174.900 -0.499 0.000 1.249 59 G CA 0.309 45.231 45.100 -0.296 0.000 1.053 59 G HN 0.478 nan 8.290 nan 0.000 0.492 60 E N 0.209 120.234 120.200 -0.292 0.000 2.072 60 E HA -0.196 4.155 4.350 0.001 0.000 0.218 60 E C 1.792 178.317 176.600 -0.125 0.000 1.051 60 E CA 2.451 58.758 56.400 -0.154 0.000 0.880 60 E CB -0.187 29.457 29.700 -0.094 0.000 0.783 60 E HN 0.545 nan 8.360 nan 0.000 0.473 61 Q N 1.112 120.848 119.800 -0.107 0.000 2.963 61 Q HA 0.133 4.473 4.340 0.001 0.000 0.262 61 Q C -1.088 174.869 176.000 -0.072 0.000 1.318 61 Q CA -0.079 55.682 55.803 -0.071 0.000 1.089 61 Q CB 0.363 29.073 28.738 -0.046 0.000 1.424 61 Q HN 0.175 nan 8.270 nan 0.000 0.560 62 D N 1.007 121.356 120.400 -0.085 0.000 2.740 62 D HA -0.239 4.401 4.640 0.001 0.000 0.231 62 D C 0.519 176.795 176.300 -0.040 0.000 1.194 62 D CA 1.066 55.031 54.000 -0.058 0.000 0.673 62 D CB -0.731 40.056 40.800 -0.021 0.000 0.995 62 D HN 0.673 nan 8.370 nan 0.000 0.411 63 A N -0.499 122.261 122.820 -0.099 0.000 1.956 63 A HA -0.030 4.291 4.320 0.001 0.000 0.212 63 A C 1.647 179.327 177.584 0.159 0.000 1.188 63 A CA 0.388 52.417 52.037 -0.014 0.000 0.675 63 A CB -0.121 18.834 19.000 -0.075 0.000 0.845 63 A HN 0.299 nan 8.150 nan 0.000 0.455 64 Y N -0.580 119.745 120.300 0.041 0.000 2.163 64 Y HA -0.117 4.433 4.550 0.001 0.000 0.288 64 Y C 2.652 178.590 175.900 0.064 0.000 1.136 64 Y CA 0.746 58.880 58.100 0.056 0.000 1.147 64 Y CB -1.225 37.246 38.460 0.019 0.000 0.987 64 Y HN 0.148 nan 8.280 nan 0.000 0.509 65 V N 0.462 120.494 119.914 0.196 0.000 2.759 65 V HA -0.175 3.946 4.120 0.001 0.000 0.256 65 V C 2.065 178.211 176.094 0.086 0.000 1.080 65 V CA 1.585 63.949 62.300 0.106 0.000 1.101 65 V CB -0.276 31.584 31.823 0.063 0.000 0.698 65 V HN 0.282 nan 8.190 nan 0.000 0.477 66 K N -1.116 119.350 120.400 0.109 0.000 2.305 66 K HA -0.065 4.256 4.320 0.001 0.000 0.199 66 K C 1.844 178.531 176.600 0.145 0.000 1.047 66 K CA 1.152 57.497 56.287 0.097 0.000 0.976 66 K CB -0.058 32.490 32.500 0.080 0.000 0.765 66 K HN 0.682 nan 8.250 nan 0.000 0.474 67 Y N 1.782 122.112 120.300 0.051 0.000 2.389 67 Y HA -0.011 4.540 4.550 0.001 0.000 0.292 67 Y C 1.363 177.285 175.900 0.037 0.000 1.117 67 Y CA 0.745 58.870 58.100 0.041 0.000 1.195 67 Y CB 0.116 38.599 38.460 0.039 0.000 1.076 67 Y HN -0.044 nan 8.280 nan 0.000 0.548 68 D N 0.405 120.748 120.400 -0.095 0.000 2.149 68 D HA -0.228 4.413 4.640 0.001 0.000 0.198 68 D C 2.040 178.261 176.300 -0.131 0.000 0.990 68 D CA 2.369 56.271 54.000 -0.163 0.000 0.839 68 D CB -0.302 40.474 40.800 -0.041 0.000 0.948 68 D HN 0.492 nan 8.370 nan 0.000 0.460 69 M N -0.528 119.030 119.600 -0.070 0.000 2.156 69 M HA -0.058 4.423 4.480 0.001 0.000 0.264 69 M C 2.170 178.431 176.300 -0.064 0.000 1.067 69 M CA 1.003 56.273 55.300 -0.051 0.000 1.131 69 M CB -0.275 32.313 32.600 -0.021 0.000 1.368 69 M HN -0.136 nan 8.290 nan 0.000 0.416 70 Q N 0.651 120.409 119.800 -0.070 0.000 2.167 70 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 70 Q C 2.188 178.142 176.000 -0.077 0.000 0.970 70 Q CA 1.411 57.192 55.803 -0.036 0.000 0.855 70 Q CB -0.092 28.681 28.738 0.058 0.000 0.911 70 Q HN 0.456 nan 8.270 nan 0.000 0.438 71 V N 0.959 120.726 119.914 -0.245 0.000 2.548 71 V HA -0.167 3.954 4.120 0.001 0.000 0.249 71 V C 2.162 178.342 176.094 0.143 0.000 1.055 71 V CA 1.128 63.336 62.300 -0.153 0.000 1.065 71 V CB -0.276 31.265 31.823 -0.469 0.000 0.681 71 V HN 0.275 nan 8.190 nan 0.000 0.462 72 R N -0.224 120.308 120.500 0.053 0.000 2.120 72 R HA -0.126 4.215 4.340 0.001 0.000 0.234 72 R C 2.148 178.347 176.300 -0.168 0.000 1.123 72 R CA 1.419 57.479 56.100 -0.066 0.000 0.975 72 R CB -0.655 29.584 30.300 -0.100 0.000 0.866 72 R HN 0.636 nan 8.270 nan 0.000 0.446 73 Q N 0.378 120.136 119.800 -0.070 0.000 2.124 73 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 73 Q C 1.036 177.019 176.000 -0.029 0.000 0.977 73 Q CA 1.445 57.213 55.803 -0.059 0.000 0.850 73 Q CB -0.092 28.630 28.738 -0.027 0.000 0.901 73 Q HN 0.345 nan 8.270 nan 0.000 0.429 74 N N -0.329 118.395 118.700 0.041 0.000 2.398 74 N HA 0.069 4.810 4.740 0.001 0.000 0.188 74 N C -0.801 174.813 175.510 0.172 0.000 1.122 74 N CA 0.190 53.290 53.050 0.083 0.000 0.866 74 N CB 0.385 38.921 38.487 0.083 0.000 0.970 74 N HN 0.160 nan 8.380 nan 0.000 0.462 75 F N -1.888 118.049 119.950 -0.021 0.000 2.573 75 F HA 0.444 4.972 4.527 0.001 0.000 0.316 75 F C -0.570 175.240 175.800 0.015 0.000 1.148 75 F CA -1.304 56.693 58.000 -0.006 0.000 0.940 75 F CB 0.959 39.954 39.000 -0.008 0.000 1.214 75 F HN -0.312 nan 8.300 nan 0.000 0.448 76 T N 5.613 120.116 114.554 -0.085 0.000 2.727 76 T HA 0.406 4.756 4.350 0.001 0.000 0.298 76 T C -1.913 172.793 174.700 0.010 0.000 0.942 76 T CA -1.728 60.284 62.100 -0.146 0.000 0.997 76 T CB 0.921 69.754 68.868 -0.058 0.000 0.917 76 T HN 0.561 nan 8.240 nan 0.000 0.487 77 P HA 0.074 nan 4.420 nan 0.000 0.220 77 P C 1.277 178.700 177.300 0.206 0.000 1.148 77 P CA 0.583 63.853 63.100 0.283 0.000 0.803 77 P CB 0.094 31.848 31.700 0.091 0.000 0.782 78 A N -0.599 122.260 122.820 0.066 0.000 1.929 78 A HA -0.123 4.198 4.320 0.001 0.000 0.216 78 A C 2.495 180.121 177.584 0.071 0.000 1.176 78 A CA 1.843 53.907 52.037 0.045 0.000 0.628 78 A CB -1.463 17.536 19.000 -0.000 0.000 0.816 78 A HN 0.209 nan 8.150 nan 0.000 0.444 79 S N -0.219 115.526 115.700 0.075 0.000 2.355 79 S HA -0.107 4.364 4.470 0.001 0.000 0.222 79 S C 1.860 176.507 174.600 0.078 0.000 1.031 79 S CA 1.486 59.723 58.200 0.063 0.000 0.993 79 S CB -0.379 62.852 63.200 0.051 0.000 0.859 79 S HN 0.401 nan 8.310 nan 0.000 0.453 80 I N 1.307 121.956 120.570 0.133 0.000 2.439 80 I HA -0.042 4.129 4.170 0.001 0.000 0.251 80 I C 2.571 178.780 176.117 0.153 0.000 1.139 80 I CA 0.996 62.352 61.300 0.092 0.000 1.438 80 I CB -1.691 36.317 38.000 0.013 0.000 1.085 80 I HN 0.382 nan 8.210 nan 0.000 0.427 81 Q N 1.887 121.848 119.800 0.269 0.000 2.061 81 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 81 Q C 2.392 178.446 176.000 0.090 0.000 0.984 81 Q CA 2.073 57.999 55.803 0.205 0.000 0.846 81 Q CB -0.145 28.658 28.738 0.109 0.000 0.902 81 Q HN 0.598 nan 8.270 nan 0.000 0.421 82 R N -0.713 119.822 120.500 0.060 0.000 2.193 82 R HA -0.029 4.311 4.340 0.001 0.000 0.213 82 R C 2.072 178.382 176.300 0.016 0.000 1.055 82 R CA 1.104 57.222 56.100 0.031 0.000 0.995 82 R CB -0.309 30.005 30.300 0.023 0.000 0.893 82 R HN 0.286 nan 8.270 nan 0.000 0.459 83 Q N 1.033 120.838 119.800 0.010 0.000 2.079 83 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 83 Q C 2.156 178.128 176.000 -0.045 0.000 0.974 83 Q CA 1.596 57.386 55.803 -0.020 0.000 0.840 83 Q CB -0.078 28.638 28.738 -0.036 0.000 0.898 83 Q HN 0.422 nan 8.270 nan 0.000 0.430 84 I N 0.361 120.894 120.570 -0.062 0.000 2.252 84 I HA -0.225 3.945 4.170 0.001 0.000 0.245 84 I C 2.362 178.466 176.117 -0.021 0.000 1.102 84 I CA 0.909 62.149 61.300 -0.099 0.000 1.385 84 I CB -0.340 37.577 38.000 -0.137 0.000 1.064 84 I HN 0.114 nan 8.210 nan 0.000 0.414 85 A N 0.723 123.548 122.820 0.007 0.000 2.015 85 A HA -0.059 4.262 4.320 0.001 0.000 0.219 85 A C 2.464 180.062 177.584 0.023 0.000 1.163 85 A CA 1.575 53.627 52.037 0.024 0.000 0.646 85 A CB -0.651 18.365 19.000 0.027 0.000 0.806 85 A HN 0.421 nan 8.150 nan 0.000 0.448 86 A N -0.996 121.832 122.820 0.014 0.000 2.119 86 A HA 0.304 4.625 4.320 0.001 0.000 0.217 86 A C 0.836 178.431 177.584 0.019 0.000 1.153 86 A CA 0.226 52.272 52.037 0.014 0.000 0.692 86 A CB -0.432 18.572 19.000 0.008 0.000 0.799 86 A HN 0.373 nan 8.150 nan 0.000 0.458 87 L N 1.250 122.487 121.223 0.024 0.000 2.483 87 L HA 0.125 4.466 4.340 0.001 0.000 0.276 87 L C 1.277 178.175 176.870 0.046 0.000 1.213 87 L CA 0.574 55.436 54.840 0.037 0.000 0.843 87 L CB 0.591 42.687 42.059 0.063 0.000 1.107 87 L HN 0.390 nan 8.230 nan 0.000 0.487 88 S N 2.431 118.157 115.700 0.044 0.000 2.584 88 S HA 0.096 4.567 4.470 0.001 0.000 0.270 88 S C 1.146 175.785 174.600 0.065 0.000 1.346 88 S CA -0.305 57.924 58.200 0.049 0.000 1.018 88 S CB 0.499 63.726 63.200 0.045 0.000 0.899 88 S HN 0.678 nan 8.310 nan 0.000 0.542 89 K N 0.746 121.188 120.400 0.069 0.000 2.059 89 K HA -0.253 4.068 4.320 0.001 0.000 0.212 89 K C 1.117 177.785 176.600 0.112 0.000 1.050 89 K CA 2.282 58.620 56.287 0.086 0.000 0.927 89 K CB -0.556 31.987 32.500 0.072 0.000 0.714 89 K HN 0.696 nan 8.250 nan 0.000 0.447 90 D N 0.561 121.036 120.400 0.126 0.000 2.123 90 D HA -0.142 4.499 4.640 0.001 0.000 0.196 90 D C 1.768 178.124 176.300 0.094 0.000 0.992 90 D CA 1.314 55.444 54.000 0.216 0.000 0.833 90 D CB -0.073 40.888 40.800 0.268 0.000 0.954 90 D HN 0.421 nan 8.370 nan 0.000 0.455 91 E N -0.247 119.963 120.200 0.018 0.000 2.152 91 E HA -0.101 4.250 4.350 0.001 0.000 0.192 91 E C 2.015 178.600 176.600 -0.024 0.000 0.983 91 E CA 0.353 56.707 56.400 -0.078 0.000 0.818 91 E CB 0.154 29.845 29.700 -0.015 0.000 0.758 91 E HN -0.028 nan 8.360 nan 0.000 0.467 92 R N 1.200 121.749 120.500 0.081 0.000 2.148 92 R HA -0.096 4.244 4.340 0.001 0.000 0.223 92 R C 1.233 177.622 176.300 0.147 0.000 1.088 92 R CA 1.180 57.386 56.100 0.175 0.000 0.985 92 R CB -0.005 30.383 30.300 0.147 0.000 0.880 92 R HN 0.020 nan 8.270 nan 0.000 0.451 93 D N -0.165 120.292 120.400 0.095 0.000 2.219 93 D HA -0.099 4.542 4.640 0.001 0.000 0.205 93 D C 1.552 177.838 176.300 -0.023 0.000 0.970 93 D CA 0.962 55.057 54.000 0.160 0.000 0.851 93 D CB -0.018 40.949 40.800 0.279 0.000 0.943 93 D HN 0.235 nan 8.370 nan 0.000 0.488 94 I N -0.172 120.184 120.570 -0.356 0.000 2.226 94 I HA -0.248 3.923 4.170 0.001 0.000 0.245 94 I C 1.847 177.548 176.117 -0.692 0.000 1.100 94 I CA 1.095 61.885 61.300 -0.850 0.000 1.374 94 I CB -0.269 36.884 38.000 -1.412 0.000 1.057 94 I HN -0.042 nan 8.210 nan 0.000 0.413 95 F N -0.369 119.463 119.950 -0.197 0.000 2.335 95 F HA 0.053 4.580 4.527 0.001 0.000 0.296 95 F C 2.573 178.381 175.800 0.013 0.000 1.091 95 F CA 0.579 58.510 58.000 -0.115 0.000 1.399 95 F CB -0.433 38.494 39.000 -0.122 0.000 1.067 95 F HN -0.204 nan 8.300 nan 0.000 0.520 96 R N 0.417 121.037 120.500 0.200 0.000 2.062 96 R HA -0.024 4.317 4.340 0.001 0.000 0.229 96 R C 2.597 178.946 176.300 0.080 0.000 1.128 96 R CA 1.135 57.356 56.100 0.200 0.000 0.960 96 R CB -1.100 29.368 30.300 0.280 0.000 0.855 96 R HN 0.379 nan 8.270 nan 0.000 0.432 97 G N 0.004 108.730 108.800 -0.123 0.000 2.440 97 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 97 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 97 G C 1.282 176.129 174.900 -0.087 0.000 1.154 97 G CA 0.627 45.446 45.100 -0.469 0.000 0.767 97 G HN 0.331 nan 8.290 nan 0.000 0.552 98 Y N 1.749 122.018 120.300 -0.052 0.000 2.145 98 Y HA -0.024 4.526 4.550 0.001 0.000 0.286 98 Y C 2.991 178.880 175.900 -0.017 0.000 1.145 98 Y CA 1.720 59.810 58.100 -0.018 0.000 1.148 98 Y CB -0.181 38.262 38.460 -0.028 0.000 0.981 98 Y HN 0.252 nan 8.280 nan 0.000 0.507 99 A N -0.277 122.670 122.820 0.211 0.000 1.930 99 A HA -0.155 4.166 4.320 0.001 0.000 0.217 99 A C 1.813 179.466 177.584 0.116 0.000 1.175 99 A CA 1.903 54.042 52.037 0.171 0.000 0.627 99 A CB -0.666 18.443 19.000 0.182 0.000 0.815 99 A HN 0.498 nan 8.150 nan 0.000 0.443 100 D N -0.366 120.087 120.400 0.087 0.000 2.183 100 D HA -0.020 4.621 4.640 0.001 0.000 0.203 100 D C 2.045 178.263 176.300 -0.138 0.000 0.969 100 D CA 1.319 55.389 54.000 0.116 0.000 0.842 100 D CB -0.576 40.418 40.800 0.323 0.000 0.957 100 D HN 0.419 nan 8.370 nan 0.000 0.484 101 G N -0.350 108.171 108.800 -0.466 0.000 2.394 101 G HA2 -0.286 3.674 3.960 0.001 0.000 0.215 101 G HA3 -0.286 3.674 3.960 0.001 0.000 0.215 101 G C 1.582 176.277 174.900 -0.340 0.000 1.165 101 G CA 0.331 44.892 45.100 -0.897 0.000 0.784 101 G HN 0.284 nan 8.290 nan 0.000 0.535 102 Y N 2.044 122.131 120.300 -0.356 0.000 2.224 102 Y HA -0.110 4.441 4.550 0.001 0.000 0.289 102 Y C 2.390 178.211 175.900 -0.132 0.000 1.146 102 Y CA 1.863 59.804 58.100 -0.265 0.000 1.182 102 Y CB 0.025 38.338 38.460 -0.246 0.000 0.983 102 Y HN 0.151 nan 8.280 nan 0.000 0.524 103 N N 0.162 118.860 118.700 -0.003 0.000 2.409 103 N HA -0.026 4.714 4.740 0.001 0.000 0.179 103 N C 1.882 177.372 175.510 -0.034 0.000 1.032 103 N CA 0.977 54.018 53.050 -0.014 0.000 0.898 103 N CB -0.545 37.993 38.487 0.085 0.000 0.971 103 N HN 0.484 nan 8.380 nan 0.000 0.441 104 A N 0.244 123.060 122.820 -0.006 0.000 1.877 104 A HA -0.194 4.127 4.320 0.001 0.000 0.216 104 A C 2.103 179.758 177.584 0.118 0.000 1.186 104 A CA 1.153 53.270 52.037 0.132 0.000 0.620 104 A CB -0.941 18.206 19.000 0.245 0.000 0.822 104 A HN 0.397 nan 8.150 nan 0.000 0.443 105 Y N -0.401 119.770 120.300 -0.215 0.000 2.337 105 Y HA 0.064 4.615 4.550 0.001 0.000 0.293 105 Y C 1.900 177.618 175.900 -0.305 0.000 1.123 105 Y CA 1.243 59.104 58.100 -0.398 0.000 1.201 105 Y CB -0.110 37.802 38.460 -0.914 0.000 1.011 105 Y HN 0.250 nan 8.280 nan 0.000 0.545 106 L N 0.101 121.150 121.223 -0.289 0.000 2.275 106 L HA -0.136 4.205 4.340 0.001 0.000 0.215 106 L C 1.599 178.321 176.870 -0.247 0.000 1.119 106 L CA 1.647 56.301 54.840 -0.310 0.000 0.790 106 L CB -0.200 41.680 42.059 -0.297 0.000 0.919 106 L HN 0.190 nan 8.230 nan 0.000 0.443 107 E N -1.278 118.815 120.200 -0.179 0.000 2.479 107 E HA -0.082 4.268 4.350 0.001 0.000 0.193 107 E C 1.730 178.237 176.600 -0.155 0.000 1.049 107 E CA -0.036 56.289 56.400 -0.125 0.000 0.870 107 E CB 0.297 29.970 29.700 -0.044 0.000 0.944 107 E HN 0.543 nan 8.360 nan 0.000 0.492 108 Q N -0.196 119.446 119.800 -0.263 0.000 2.163 108 Q HA -0.071 4.269 4.340 0.001 0.000 0.198 108 Q C 2.483 178.292 176.000 -0.319 0.000 0.954 108 Q CA 1.211 56.840 55.803 -0.290 0.000 0.851 108 Q CB -0.246 28.248 28.738 -0.407 0.000 0.928 108 Q HN 0.356 nan 8.270 nan 0.000 0.459 109 V N -1.550 118.115 119.914 -0.415 0.000 2.809 109 V HA -0.064 4.057 4.120 0.001 0.000 0.256 109 V C 2.106 178.073 176.094 -0.212 0.000 1.080 109 V CA 1.146 63.256 62.300 -0.316 0.000 1.102 109 V CB -0.526 31.095 31.823 -0.336 0.000 0.705 109 V HN 0.093 nan 8.190 nan 0.000 0.475 110 R N -0.127 120.260 120.500 -0.189 0.000 2.115 110 R HA 0.105 4.445 4.340 0.001 0.000 0.226 110 R C 2.588 178.829 176.300 -0.099 0.000 1.100 110 R CA 1.375 57.397 56.100 -0.130 0.000 0.980 110 R CB -0.148 30.089 30.300 -0.106 0.000 0.875 110 R HN 0.486 nan 8.270 nan 0.000 0.445 111 R N -0.304 120.134 120.500 -0.104 0.000 2.128 111 R HA 0.113 4.454 4.340 0.001 0.000 0.211 111 R C 0.192 176.447 176.300 -0.074 0.000 1.067 111 R CA 0.607 56.662 56.100 -0.075 0.000 1.010 111 R CB 0.419 30.681 30.300 -0.063 0.000 0.922 111 R HN -0.037 nan 8.270 nan 0.000 0.457 112 R N 0.855 121.295 120.500 -0.100 0.000 2.287 112 R HA 0.213 4.554 4.340 0.001 0.000 0.316 112 R C -2.276 173.968 176.300 -0.094 0.000 1.050 112 R CA -1.688 54.361 56.100 -0.086 0.000 0.983 112 R CB 1.370 31.618 30.300 -0.086 0.000 1.140 112 R HN -0.030 nan 8.270 nan 0.000 0.528 113 P HA -0.192 nan 4.420 nan 0.000 0.228 113 P C 0.817 178.085 177.300 -0.052 0.000 1.151 113 P CA 0.865 63.925 63.100 -0.068 0.000 0.770 113 P CB 0.297 31.967 31.700 -0.050 0.000 0.786 114 E N 0.244 120.419 120.200 -0.043 0.000 2.274 114 E HA -0.098 4.252 4.350 0.001 0.000 0.194 114 E C 1.401 177.990 176.600 -0.019 0.000 0.996 114 E CA 0.891 57.276 56.400 -0.025 0.000 0.840 114 E CB -0.959 28.731 29.700 -0.016 0.000 0.772 114 E HN 0.337 nan 8.360 nan 0.000 0.491 115 L N 0.900 122.099 121.223 -0.040 0.000 2.592 115 L HA 0.195 4.536 4.340 0.001 0.000 0.227 115 L C 0.786 177.647 176.870 -0.014 0.000 1.127 115 L CA -0.495 54.332 54.840 -0.021 0.000 0.884 115 L CB 0.039 42.053 42.059 -0.075 0.000 1.065 115 L HN 0.054 nan 8.230 nan 0.000 0.457 116 L N 1.981 123.184 121.223 -0.033 0.000 2.410 116 L HA 0.296 4.636 4.340 0.001 0.000 0.273 116 L C -1.962 174.945 176.870 0.061 0.000 1.144 116 L CA -1.285 53.545 54.840 -0.016 0.000 0.863 116 L CB 0.133 42.159 42.059 -0.055 0.000 1.140 116 L HN -0.162 nan 8.230 nan 0.000 0.463 117 P HA 0.042 nan 4.420 nan 0.000 0.269 117 P C 0.086 177.424 177.300 0.064 0.000 1.209 117 P CA -0.154 63.027 63.100 0.135 0.000 0.776 117 P CB 0.522 32.358 31.700 0.228 0.000 0.876 118 K N 1.717 122.102 120.400 -0.025 0.000 2.209 118 K HA -0.214 4.107 4.320 0.001 0.000 0.204 118 K C 1.237 177.749 176.600 -0.147 0.000 1.048 118 K CA 1.519 57.767 56.287 -0.066 0.000 0.940 118 K CB 0.058 32.517 32.500 -0.068 0.000 0.729 118 K HN 0.359 nan 8.250 nan 0.000 0.451 119 E N -0.460 119.548 120.200 -0.321 0.000 2.110 119 E HA -0.189 4.162 4.350 0.001 0.000 0.193 119 E C 1.583 177.894 176.600 -0.482 0.000 0.988 119 E CA 1.490 57.513 56.400 -0.628 0.000 0.804 119 E CB -0.203 28.528 29.700 -1.614 0.000 0.745 119 E HN 0.384 nan 8.360 nan 0.000 0.458 120 Y N -0.472 119.640 120.300 -0.312 0.000 2.242 120 Y HA -0.164 4.387 4.550 0.001 0.000 0.291 120 Y C 2.206 178.019 175.900 -0.144 0.000 1.137 120 Y CA 0.775 58.715 58.100 -0.267 0.000 1.181 120 Y CB -0.371 37.939 38.460 -0.250 0.000 0.989 120 Y HN -0.072 nan 8.280 nan 0.000 0.527 121 V N -0.114 119.828 119.914 0.047 0.000 2.379 121 V HA -0.224 3.897 4.120 0.001 0.000 0.245 121 V C 1.582 177.681 176.094 0.008 0.000 1.044 121 V CA 1.968 64.284 62.300 0.027 0.000 1.036 121 V CB -0.491 31.334 31.823 0.003 0.000 0.664 121 V HN 0.306 nan 8.190 nan 0.000 0.453 122 D N -0.190 120.179 120.400 -0.052 0.000 2.178 122 D HA -0.115 4.526 4.640 0.001 0.000 0.202 122 D C 1.754 177.945 176.300 -0.181 0.000 0.974 122 D CA 1.334 55.244 54.000 -0.150 0.000 0.841 122 D CB -0.234 40.411 40.800 -0.258 0.000 0.953 122 D HN 0.472 nan 8.370 nan 0.000 0.478 123 F N 0.082 120.055 119.950 0.038 0.000 2.754 123 F HA 0.073 4.601 4.527 0.001 0.000 0.297 123 F C 0.378 176.358 175.800 0.300 0.000 1.122 123 F CA 0.071 58.199 58.000 0.214 0.000 1.400 123 F CB 0.132 39.387 39.000 0.424 0.000 1.117 123 F HN -0.216 nan 8.300 nan 0.000 0.587 124 D N 0.162 120.755 120.400 0.321 0.000 2.718 124 D HA -0.246 4.395 4.640 0.001 0.000 0.242 124 D C -0.675 175.858 176.300 0.388 0.000 1.123 124 D CA 0.840 54.995 54.000 0.258 0.000 0.690 124 D CB -1.168 39.745 40.800 0.188 0.000 1.059 124 D HN 0.298 nan 8.370 nan 0.000 0.429 125 F N -1.804 118.303 119.950 0.261 0.000 2.685 125 F HA 0.656 5.184 4.527 0.001 0.000 0.315 125 F C -0.802 175.158 175.800 0.268 0.000 1.126 125 F CA -1.155 56.986 58.000 0.234 0.000 0.950 125 F CB 0.922 40.053 39.000 0.218 0.000 1.360 125 F HN -0.182 nan 8.300 nan 0.000 0.469 126 Q N 2.209 122.189 119.800 0.300 0.000 2.222 126 Q HA 0.412 4.753 4.340 0.001 0.000 0.252 126 Q C -2.616 173.420 176.000 0.061 0.000 0.926 126 Q CA -1.840 53.999 55.803 0.060 0.000 0.899 126 Q CB 1.786 30.569 28.738 0.074 0.000 1.250 126 Q HN 0.394 nan 8.270 nan 0.000 0.441 127 P HA 0.106 nan 4.420 nan 0.000 0.276 127 P C -0.584 176.720 177.300 0.006 0.000 1.230 127 P CA -0.006 62.963 63.100 -0.217 0.000 0.776 127 P CB 1.020 32.384 31.700 -0.561 0.000 0.888 128 E N 3.214 123.489 120.200 0.125 0.000 2.195 128 E HA 0.426 4.777 4.350 0.001 0.000 0.271 128 E C -2.261 174.424 176.600 0.141 0.000 0.923 128 E CA -2.125 54.344 56.400 0.115 0.000 0.790 128 E CB 0.763 30.537 29.700 0.123 0.000 1.155 128 E HN 0.328 nan 8.360 nan 0.000 0.402 129 P HA 0.085 nan 4.420 nan 0.000 0.270 129 P C -0.553 176.849 177.300 0.170 0.000 1.223 129 P CA -0.404 62.786 63.100 0.151 0.000 0.785 129 P CB 0.467 32.228 31.700 0.102 0.000 0.923 130 L N 1.852 123.201 121.223 0.210 0.000 2.325 130 L HA 0.542 4.882 4.340 0.001 0.000 0.278 130 L C 0.176 177.119 176.870 0.121 0.000 1.023 130 L CA 0.106 55.019 54.840 0.121 0.000 0.811 130 L CB 1.351 43.408 42.059 -0.003 0.000 1.249 130 L HN 0.491 nan 8.230 nan 0.000 0.431 131 T N -1.416 113.203 114.554 0.108 0.000 2.950 131 T HA 0.321 4.672 4.350 0.001 0.000 0.288 131 T C 0.633 175.414 174.700 0.135 0.000 1.035 131 T CA -0.225 61.953 62.100 0.129 0.000 1.028 131 T CB 1.237 70.184 68.868 0.132 0.000 1.109 131 T HN 0.653 nan 8.240 nan 0.000 0.514 132 D N 0.358 120.846 120.400 0.147 0.000 2.218 132 D HA -0.164 4.477 4.640 0.001 0.000 0.204 132 D C 1.438 177.758 176.300 0.034 0.000 0.976 132 D CA 0.841 54.917 54.000 0.127 0.000 0.853 132 D CB -0.468 40.425 40.800 0.153 0.000 0.939 132 D HN 0.495 nan 8.370 nan 0.000 0.481 133 F N 1.666 121.582 119.950 -0.056 0.000 2.146 133 F HA -0.115 4.413 4.527 0.001 0.000 0.298 133 F C 1.617 177.365 175.800 -0.085 0.000 1.096 133 F CA 1.383 59.332 58.000 -0.085 0.000 1.275 133 F CB 0.036 39.014 39.000 -0.038 0.000 1.008 133 F HN -0.239 nan 8.300 nan 0.000 0.480 134 D N -0.146 120.324 120.400 0.117 0.000 2.178 134 D HA -0.136 4.504 4.640 0.001 0.000 0.202 134 D C 2.504 178.762 176.300 -0.071 0.000 0.974 134 D CA 1.329 55.342 54.000 0.022 0.000 0.841 134 D CB -0.460 40.374 40.800 0.057 0.000 0.953 134 D HN 0.214 nan 8.370 nan 0.000 0.478 135 V N 0.568 120.444 119.914 -0.064 0.000 2.307 135 V HA -0.194 3.927 4.120 0.001 0.000 0.245 135 V C 2.643 178.654 176.094 -0.139 0.000 1.045 135 V CA 1.021 63.264 62.300 -0.096 0.000 1.024 135 V CB -0.521 31.280 31.823 -0.037 0.000 0.651 135 V HN 0.061 nan 8.190 nan 0.000 0.449 136 V N -0.743 119.021 119.914 -0.250 0.000 2.343 136 V HA -0.270 3.850 4.120 0.001 0.000 0.247 136 V C 2.516 178.459 176.094 -0.252 0.000 1.051 136 V CA 1.724 63.827 62.300 -0.329 0.000 1.036 136 V CB -0.617 30.856 31.823 -0.584 0.000 0.654 136 V HN 0.406 nan 8.190 nan 0.000 0.451 137 M N -0.763 118.624 119.600 -0.356 0.000 2.213 137 M HA -0.105 4.375 4.480 0.001 0.000 0.263 137 M C 2.120 178.305 176.300 -0.191 0.000 1.062 137 M CA 1.787 56.880 55.300 -0.345 0.000 1.105 137 M CB -0.922 31.437 32.600 -0.401 0.000 1.385 137 M HN 0.314 nan 8.290 nan 0.000 0.417 138 I N -2.010 118.512 120.570 -0.082 0.000 2.394 138 I HA -0.281 3.890 4.170 0.001 0.000 0.251 138 I C 2.284 178.241 176.117 -0.267 0.000 1.136 138 I CA 1.036 62.319 61.300 -0.027 0.000 1.425 138 I CB -0.298 37.746 38.000 0.074 0.000 1.079 138 I HN 0.369 nan 8.210 nan 0.000 0.425 139 W N 0.975 122.089 121.300 -0.311 0.000 2.519 139 W HA -0.111 4.550 4.660 0.001 0.000 0.313 139 W C 2.516 178.845 176.519 -0.317 0.000 1.156 139 W CA 1.520 58.700 57.345 -0.275 0.000 1.394 139 W CB -0.466 28.887 29.460 -0.178 0.000 1.154 139 W HN -0.032 nan 8.180 nan 0.000 0.498 140 V N 1.079 120.997 119.914 0.007 0.000 2.982 140 V HA -0.025 4.096 4.120 0.001 0.000 0.265 140 V C 1.568 177.425 176.094 -0.395 0.000 1.122 140 V CA 2.421 64.603 62.300 -0.196 0.000 1.143 140 V CB -1.220 30.616 31.823 0.022 0.000 0.726 140 V HN 0.278 nan 8.190 nan 0.000 0.507 141 G N 0.330 108.807 108.800 -0.537 0.000 2.545 141 G HA2 0.013 3.974 3.960 0.001 0.000 0.212 141 G HA3 0.013 3.974 3.960 0.001 0.000 0.212 141 G C 1.402 175.726 174.900 -0.960 0.000 1.144 141 G CA 0.875 45.577 45.100 -0.663 0.000 0.813 141 G HN 0.936 nan 8.290 nan 0.000 0.531 142 S N -1.617 113.398 115.700 -1.140 0.000 2.819 142 S HA 0.391 4.862 4.470 0.001 0.000 0.249 142 S C 1.331 175.562 174.600 -0.615 0.000 1.030 142 S CA -0.284 57.398 58.200 -0.863 0.000 1.052 142 S CB 0.538 63.209 63.200 -0.883 0.000 1.017 142 S HN 0.059 nan 8.310 nan 0.000 0.576 143 M N 1.963 121.098 119.600 -0.775 0.000 3.127 143 M HA 0.587 5.068 4.480 0.001 0.000 0.228 143 M C 1.585 177.470 176.300 -0.690 0.000 1.558 143 M CA 1.355 56.117 55.300 -0.897 0.000 1.349 143 M CB -0.594 30.719 32.600 -2.145 0.000 1.098 143 M HN 0.357 nan 8.290 nan 0.000 0.582 144 A N -0.717 121.609 122.820 -0.823 0.000 2.348 144 A HA 0.250 4.571 4.320 0.001 0.000 0.224 144 A C 1.241 178.655 177.584 -0.282 0.000 1.227 144 A CA 0.341 52.114 52.037 -0.441 0.000 0.885 144 A CB -0.670 18.111 19.000 -0.366 0.000 0.933 144 A HN 0.636 nan 8.150 nan 0.000 0.506 145 N N -1.016 117.481 118.700 -0.339 0.000 2.205 145 N HA 0.095 4.836 4.740 0.001 0.000 0.201 145 N C 1.483 176.850 175.510 -0.238 0.000 1.128 145 N CA 0.420 53.330 53.050 -0.233 0.000 0.867 145 N CB 0.255 38.609 38.487 -0.220 0.000 0.996 145 N HN 0.519 nan 8.380 nan 0.000 0.503 146 R N -1.327 118.965 120.500 -0.346 0.000 2.320 146 R HA 0.254 4.595 4.340 0.001 0.000 0.193 146 R C 0.154 176.155 176.300 -0.498 0.000 0.885 146 R CA 0.608 56.429 56.100 -0.465 0.000 1.085 146 R CB -0.226 29.657 30.300 -0.695 0.000 1.253 146 R HN -0.038 nan 8.270 nan 0.000 0.636 147 F N -0.019 119.837 119.950 -0.156 0.000 2.721 147 F HA 0.436 4.964 4.527 0.002 0.000 0.301 147 F C 1.715 177.449 175.800 -0.109 0.000 1.096 147 F CA 0.180 58.106 58.000 -0.123 0.000 1.308 147 F CB 1.019 39.939 39.000 -0.132 0.000 1.086 147 F HN 0.124 nan 8.300 nan 0.000 0.587 148 S N -1.446 114.259 115.700 0.009 0.000 2.649 148 S HA 0.028 4.499 4.470 0.001 0.000 0.246 148 S C 1.180 175.763 174.600 -0.027 0.000 1.057 148 S CA 0.078 58.272 58.200 -0.009 0.000 1.051 148 S CB 0.000 63.180 63.200 -0.033 0.000 1.018 148 S HN 0.171 nan 8.310 nan 0.000 0.569 149 D N 2.106 122.476 120.400 -0.050 0.000 2.339 149 D HA 0.112 4.753 4.640 0.001 0.000 0.217 149 D C 0.417 176.699 176.300 -0.029 0.000 1.050 149 D CA 0.322 54.298 54.000 -0.040 0.000 0.856 149 D CB 0.215 40.984 40.800 -0.051 0.000 0.922 149 D HN 0.474 nan 8.370 nan 0.000 0.518 150 T N -0.788 113.750 114.554 -0.027 0.000 2.831 150 T HA 0.092 4.443 4.350 0.001 0.000 0.291 150 T C 0.057 174.749 174.700 -0.015 0.000 0.981 150 T CA -0.594 61.494 62.100 -0.020 0.000 1.174 150 T CB 0.485 69.350 68.868 -0.005 0.000 0.929 150 T HN 0.118 nan 8.240 nan 0.000 0.532 151 N N 2.433 121.124 118.700 -0.015 0.000 2.425 151 N HA 0.454 5.195 4.740 0.001 0.000 0.289 151 N C -0.886 174.617 175.510 -0.012 0.000 1.074 151 N CA -0.815 52.227 53.050 -0.012 0.000 0.905 151 N CB 1.374 39.856 38.487 -0.008 0.000 1.586 151 N HN 0.452 nan 8.380 nan 0.000 0.490 152 L N 2.708 123.923 121.223 -0.015 0.000 3.288 152 L HA 0.390 4.731 4.340 0.001 0.000 0.293 152 L C 1.237 178.107 176.870 -0.000 0.000 1.294 152 L CA 0.115 54.948 54.840 -0.012 0.000 1.006 152 L CB 0.398 42.442 42.059 -0.026 0.000 1.407 152 L HN 0.713 nan 8.230 nan 0.000 0.592 153 E N -0.644 119.558 120.200 0.004 0.000 2.046 153 E HA -0.127 4.223 4.350 0.001 0.000 0.190 153 E C 1.961 178.577 176.600 0.026 0.000 0.982 153 E CA 1.254 57.665 56.400 0.018 0.000 0.800 153 E CB 0.193 29.901 29.700 0.012 0.000 0.756 153 E HN 0.282 nan 8.360 nan 0.000 0.449 154 V N 0.760 120.683 119.914 0.015 0.000 2.295 154 V HA -0.252 3.868 4.120 0.001 0.000 0.246 154 V C 2.512 178.616 176.094 0.017 0.000 1.049 154 V CA 2.179 64.486 62.300 0.012 0.000 1.024 154 V CB -0.706 31.120 31.823 0.006 0.000 0.648 154 V HN 0.372 nan 8.190 nan 0.000 0.447 155 T N -0.501 114.065 114.554 0.021 0.000 2.951 155 T HA -0.057 4.294 4.350 0.001 0.000 0.268 155 T C 1.815 176.548 174.700 0.056 0.000 1.073 155 T CA 1.437 63.554 62.100 0.028 0.000 1.134 155 T CB -0.176 68.703 68.868 0.019 0.000 0.884 155 T HN 0.518 nan 8.240 nan 0.000 0.479 156 A N 0.896 123.762 122.820 0.076 0.000 1.929 156 A HA 0.167 4.488 4.320 0.001 0.000 0.216 156 A C 2.231 179.934 177.584 0.199 0.000 1.176 156 A CA 1.341 53.479 52.037 0.169 0.000 0.628 156 A CB -0.723 18.368 19.000 0.151 0.000 0.816 156 A HN 0.597 nan 8.150 nan 0.000 0.444 157 L N -0.730 120.537 121.223 0.073 0.000 2.109 157 L HA 0.011 4.352 4.340 0.001 0.000 0.207 157 L C 2.559 179.388 176.870 -0.069 0.000 1.086 157 L CA 1.592 56.411 54.840 -0.035 0.000 0.760 157 L CB -0.304 41.740 42.059 -0.025 0.000 0.910 157 L HN 0.301 nan 8.230 nan 0.000 0.437 158 A N -0.327 122.483 122.820 -0.017 0.000 2.070 158 A HA -0.236 4.084 4.320 0.001 0.000 0.220 158 A C 2.289 179.866 177.584 -0.012 0.000 1.159 158 A CA 1.935 53.961 52.037 -0.018 0.000 0.656 158 A CB -0.618 18.382 19.000 -0.001 0.000 0.800 158 A HN 0.640 nan 8.150 nan 0.000 0.453 159 M N -1.108 118.506 119.600 0.024 0.000 2.123 159 M HA -0.083 4.397 4.480 0.001 0.000 0.263 159 M C 2.323 178.614 176.300 -0.014 0.000 1.069 159 M CA 1.710 57.053 55.300 0.072 0.000 1.133 159 M CB -0.137 32.595 32.600 0.220 0.000 1.356 159 M HN 0.479 nan 8.290 nan 0.000 0.415 160 R N -0.250 120.100 120.500 -0.249 0.000 2.083 160 R HA -0.224 4.117 4.340 0.001 0.000 0.237 160 R C 2.018 178.185 176.300 -0.222 0.000 1.137 160 R CA 2.103 57.910 56.100 -0.487 0.000 0.951 160 R CB -0.242 29.494 30.300 -0.940 0.000 0.851 160 R HN 0.377 nan 8.270 nan 0.000 0.434 161 Q N -0.075 119.629 119.800 -0.161 0.000 2.096 161 Q HA -0.118 4.223 4.340 0.001 0.000 0.204 161 Q C 2.143 178.105 176.000 -0.063 0.000 0.982 161 Q CA 2.171 57.916 55.803 -0.097 0.000 0.850 161 Q CB -0.241 28.453 28.738 -0.074 0.000 0.901 161 Q HN 0.237 nan 8.270 nan 0.000 0.422 162 S N -0.917 114.755 115.700 -0.046 0.000 2.387 162 S HA -0.021 4.450 4.470 0.001 0.000 0.226 162 S C 1.682 176.263 174.600 -0.031 0.000 1.026 162 S CA 0.631 58.813 58.200 -0.030 0.000 0.972 162 S CB -0.100 63.093 63.200 -0.011 0.000 0.814 162 S HN 0.353 nan 8.310 nan 0.000 0.477 163 L N 0.896 122.114 121.223 -0.009 0.000 2.156 163 L HA 0.074 4.415 4.340 0.001 0.000 0.208 163 L C 2.414 179.293 176.870 0.015 0.000 1.095 163 L CA 1.069 55.928 54.840 0.032 0.000 0.770 163 L CB -0.299 41.822 42.059 0.103 0.000 0.914 163 L HN 0.334 nan 8.230 nan 0.000 0.439 164 E N -0.125 120.062 120.200 -0.022 0.000 2.478 164 E HA -0.141 4.209 4.350 0.001 0.000 0.198 164 E C 1.365 177.949 176.600 -0.025 0.000 1.046 164 E CA 0.501 56.889 56.400 -0.020 0.000 0.870 164 E CB 0.246 29.916 29.700 -0.050 0.000 0.818 164 E HN 0.424 nan 8.360 nan 0.000 0.527 165 K N -0.066 120.307 120.400 -0.044 0.000 2.358 165 K HA 0.037 4.358 4.320 0.001 0.000 0.200 165 K C 1.731 178.282 176.600 -0.081 0.000 1.030 165 K CA 0.084 56.340 56.287 -0.051 0.000 1.097 165 K CB 0.562 33.033 32.500 -0.048 0.000 0.862 165 K HN -0.004 nan 8.250 nan 0.000 0.534 166 Q N -0.863 118.855 119.800 -0.136 0.000 2.179 166 Q HA 0.074 4.415 4.340 0.001 0.000 0.244 166 Q C 0.372 176.132 176.000 -0.401 0.000 0.808 166 Q CA 0.435 56.066 55.803 -0.286 0.000 0.955 166 Q CB 0.606 29.105 28.738 -0.399 0.000 1.141 166 Q HN 0.421 nan 8.270 nan 0.000 0.485 167 H N -1.450 117.624 119.070 0.007 0.000 3.710 167 H HA 0.277 4.833 4.556 0.001 0.000 0.245 167 H C 0.729 176.063 175.328 0.009 0.000 1.011 167 H CA -0.212 55.844 56.048 0.012 0.000 1.098 167 H CB 0.955 30.730 29.762 0.022 0.000 1.406 167 H HN 0.221 nan 8.280 nan 0.000 0.657 168 G N 1.551 110.415 108.800 0.105 0.000 2.712 168 G HA2 0.089 4.049 3.960 0.001 0.000 0.258 168 G HA3 0.089 4.049 3.960 0.001 0.000 0.258 168 G C -1.397 173.525 174.900 0.037 0.000 1.241 168 G CA -0.646 44.487 45.100 0.055 0.000 0.923 168 G HN 0.116 nan 8.290 nan 0.000 0.548 169 P HA 0.145 nan 4.420 nan 0.000 0.268 169 P C 0.622 177.936 177.300 0.023 0.000 1.329 169 P CA 0.276 63.384 63.100 0.014 0.000 0.899 169 P CB 0.990 32.691 31.700 0.002 0.000 1.378 170 E N 1.434 121.653 120.200 0.032 0.000 2.075 170 E HA -0.005 4.346 4.350 0.001 0.000 0.190 170 E C 1.709 178.332 176.600 0.038 0.000 0.969 170 E CA 1.072 57.490 56.400 0.031 0.000 0.815 170 E CB -0.117 29.599 29.700 0.026 0.000 0.776 170 E HN -0.019 nan 8.360 nan 0.000 0.457 171 R N -0.654 119.875 120.500 0.048 0.000 2.393 171 R HA 0.317 4.658 4.340 0.001 0.000 0.244 171 R C 1.654 177.999 176.300 0.076 0.000 0.920 171 R CA 0.478 56.603 56.100 0.043 0.000 1.076 171 R CB 0.774 31.080 30.300 0.011 0.000 1.119 171 R HN 0.223 nan 8.270 nan 0.000 0.524 172 G N 0.501 109.357 108.800 0.093 0.000 2.453 172 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 172 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 172 G C 1.446 176.409 174.900 0.104 0.000 1.147 172 G CA 0.011 45.177 45.100 0.110 0.000 0.802 172 G HN 0.169 nan 8.290 nan 0.000 0.535 173 R N 0.051 120.606 120.500 0.093 0.000 2.223 173 R HA 0.302 4.643 4.340 0.001 0.000 0.198 173 R C 2.758 179.181 176.300 0.205 0.000 0.984 173 R CA 0.602 56.792 56.100 0.150 0.000 1.018 173 R CB 0.066 30.421 30.300 0.092 0.000 0.945 173 R HN 0.292 nan 8.270 nan 0.000 0.479 174 A N 1.241 124.138 122.820 0.128 0.000 1.929 174 A HA -0.057 4.263 4.320 0.001 0.000 0.216 174 A C 2.012 179.655 177.584 0.099 0.000 1.176 174 A CA 0.964 53.059 52.037 0.097 0.000 0.628 174 A CB -0.282 18.750 19.000 0.053 0.000 0.816 174 A HN 0.143 nan 8.150 nan 0.000 0.444 175 L N -2.179 119.111 121.223 0.111 0.000 2.240 175 L HA -0.024 4.316 4.340 0.001 0.000 0.211 175 L C 2.334 179.304 176.870 0.165 0.000 1.106 175 L CA 0.794 55.697 54.840 0.105 0.000 0.793 175 L CB -0.450 41.660 42.059 0.085 0.000 0.927 175 L HN 0.456 nan 8.230 nan 0.000 0.446 176 F N 1.522 121.506 119.950 0.056 0.000 2.234 176 F HA -0.187 4.341 4.527 0.002 0.000 0.299 176 F C 1.873 177.720 175.800 0.078 0.000 1.087 176 F CA 1.494 59.530 58.000 0.060 0.000 1.340 176 F CB -0.130 38.898 39.000 0.047 0.000 1.031 176 F HN 0.095 nan 8.300 nan 0.000 0.500 177 D N -0.059 120.367 120.400 0.042 0.000 2.269 177 D HA -0.100 4.540 4.640 0.001 0.000 0.208 177 D C 2.060 178.384 176.300 0.041 0.000 0.963 177 D CA 0.823 54.818 54.000 -0.010 0.000 0.864 177 D CB -0.164 40.680 40.800 0.072 0.000 0.936 177 D HN 0.343 nan 8.370 nan 0.000 0.505 178 E N -0.003 120.228 120.200 0.052 0.000 2.122 178 E HA 0.039 4.389 4.350 0.001 0.000 0.190 178 E C 2.346 179.038 176.600 0.153 0.000 0.977 178 E CA 0.195 56.639 56.400 0.074 0.000 0.820 178 E CB -0.078 29.646 29.700 0.039 0.000 0.770 178 E HN 0.335 nan 8.360 nan 0.000 0.462 179 L N -0.133 121.141 121.223 0.086 0.000 2.068 179 L HA 0.031 4.371 4.340 0.001 0.000 0.204 179 L C 0.904 177.789 176.870 0.025 0.000 1.076 179 L CA 0.714 55.604 54.840 0.083 0.000 0.753 179 L CB -0.055 42.025 42.059 0.035 0.000 0.910 179 L HN -0.048 nan 8.230 nan 0.000 0.439 180 L N -0.360 120.739 121.223 -0.205 0.000 2.376 180 L HA 0.287 4.628 4.340 0.001 0.000 0.275 180 L C -1.382 175.332 176.870 -0.259 0.000 0.987 180 L CA -0.595 54.000 54.840 -0.408 0.000 0.828 180 L CB 1.330 43.031 42.059 -0.597 0.000 1.249 180 L HN 0.092 nan 8.230 nan 0.000 0.409 181 W N 3.237 124.423 121.300 -0.190 0.000 2.529 181 W HA 0.629 5.289 4.660 0.001 0.000 0.321 181 W C 0.771 177.235 176.519 -0.093 0.000 1.047 181 W CA -1.080 56.185 57.345 -0.133 0.000 1.216 181 W CB 0.395 29.802 29.460 -0.087 0.000 1.357 181 W HN 0.507 nan 8.180 nan 0.000 0.489 182 I N 0.300 120.911 120.570 0.069 0.000 2.099 182 I HA -0.181 3.990 4.170 0.001 0.000 0.239 182 I C 0.743 176.908 176.117 0.080 0.000 1.066 182 I CA 1.317 62.635 61.300 0.030 0.000 1.324 182 I CB -0.835 37.193 38.000 0.047 0.000 1.037 182 I HN 0.504 nan 8.210 nan 0.000 0.401 183 N N 1.039 119.843 118.700 0.173 0.000 2.362 183 N HA 0.171 4.912 4.740 0.001 0.000 0.298 183 N C -1.040 174.700 175.510 0.384 0.000 1.048 183 N CA -0.574 52.597 53.050 0.202 0.000 0.858 183 N CB 0.888 39.441 38.487 0.109 0.000 1.218 183 N HN 0.184 nan 8.380 nan 0.000 0.488 184 D N 0.743 121.382 120.400 0.398 0.000 2.406 184 D HA -0.024 4.617 4.640 0.001 0.000 0.234 184 D C -0.160 176.147 176.300 0.010 0.000 1.196 184 D CA 0.584 54.782 54.000 0.329 0.000 0.881 184 D CB 0.564 41.527 40.800 0.272 0.000 1.205 184 D HN 0.465 nan 8.370 nan 0.000 0.453 185 T N 1.982 116.420 114.554 -0.192 0.000 2.934 185 T HA 0.015 4.365 4.350 0.001 0.000 0.321 185 T C 1.313 175.979 174.700 -0.056 0.000 1.080 185 T CA 0.143 62.148 62.100 -0.159 0.000 1.132 185 T CB 0.255 68.996 68.868 -0.212 0.000 1.039 185 T HN 0.363 nan 8.240 nan 0.000 0.543 186 T N 1.157 115.685 114.554 -0.044 0.000 3.100 186 T HA 0.169 4.520 4.350 0.001 0.000 0.253 186 T C 2.221 176.909 174.700 -0.020 0.000 1.118 186 T CA 0.357 62.446 62.100 -0.018 0.000 1.058 186 T CB -0.095 68.764 68.868 -0.014 0.000 0.953 186 T HN 0.693 nan 8.240 nan 0.000 0.515 187 A N 1.946 124.745 122.820 -0.036 0.000 2.015 187 A HA 0.129 4.449 4.320 0.001 0.000 0.219 187 A C -0.872 176.701 177.584 -0.020 0.000 1.163 187 A CA 0.224 52.241 52.037 -0.032 0.000 0.646 187 A CB -1.440 17.532 19.000 -0.047 0.000 0.806 187 A HN 0.378 nan 8.150 nan 0.000 0.448 188 P HA 0.188 nan 4.420 nan 0.000 0.271 188 P C -0.189 177.116 177.300 0.008 0.000 1.233 188 P CA 0.421 63.524 63.100 0.005 0.000 0.795 188 P CB 0.248 31.965 31.700 0.027 0.000 0.936 189 T N -0.201 114.360 114.554 0.011 0.000 2.875 189 T HA 0.559 4.910 4.350 0.001 0.000 0.284 189 T C -0.175 174.531 174.700 0.010 0.000 0.995 189 T CA -0.679 61.425 62.100 0.008 0.000 1.060 189 T CB 0.731 69.603 68.868 0.005 0.000 0.967 189 T HN 0.527 nan 8.240 nan 0.000 0.476 190 T N -1.277 113.281 114.554 0.007 0.000 2.861 190 T HA 0.421 4.772 4.350 0.001 0.000 0.287 190 T C 1.160 175.862 174.700 0.002 0.000 1.003 190 T CA -0.728 61.376 62.100 0.006 0.000 0.977 190 T CB 1.631 70.503 68.868 0.007 0.000 0.996 190 T HN 0.361 nan 8.240 nan 0.000 0.448 191 V N 1.459 121.373 119.914 0.000 0.000 2.343 191 V HA 0.130 4.251 4.120 0.001 0.000 0.247 191 V C -1.615 174.478 176.094 -0.002 0.000 1.051 191 V CA 0.841 63.140 62.300 -0.003 0.000 1.036 191 V CB -1.655 30.164 31.823 -0.006 0.000 0.654 191 V HN 0.880 nan 8.190 nan 0.000 0.451 192 P HA 0.398 nan 4.420 nan 0.000 0.282 192 P C -0.595 176.705 177.300 0.001 0.000 1.262 192 P CA 0.132 63.232 63.100 -0.000 0.000 0.773 192 P CB 0.858 32.559 31.700 0.001 0.000 0.879 193 A N 5.750 128.570 122.820 -0.000 0.000 2.553 193 A HA 0.224 4.545 4.320 0.001 0.000 0.258 193 A C -1.641 175.943 177.584 0.001 0.000 1.069 193 A CA -0.624 51.413 52.037 -0.000 0.000 0.767 193 A CB -1.068 17.932 19.000 -0.001 0.000 0.997 193 A HN 0.398 nan 8.150 nan 0.000 0.512 194 P HA 0.406 nan 4.420 nan 0.000 0.256 194 P C 0.287 177.587 177.300 0.000 0.000 1.689 194 P CA 0.565 63.666 63.100 0.001 0.000 1.124 194 P CB 0.440 32.141 31.700 0.002 0.000 1.766 195 A N 1.916 124.736 122.820 0.001 0.000 2.665 195 A HA 0.054 4.375 4.320 0.001 0.000 0.301 195 A C 0.561 178.144 177.584 -0.001 0.000 1.509 195 A CA 1.194 53.231 52.037 0.000 0.000 0.789 195 A CB -1.934 17.066 19.000 0.000 0.000 1.024 195 A HN 0.814 nan 8.150 nan 0.000 0.460 196 A N 0.000 122.820 122.820 -0.001 0.000 2.254 196 A HA 0.000 4.321 4.320 0.001 0.000 0.244 196 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 196 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486