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 3d2c_1_L DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.290 175.328 -0.064 0.000 0.993 3 H CA 0.000 55.912 56.048 -0.226 0.000 1.023 3 H CB 0.000 29.422 29.762 -0.567 0.000 1.292 4 N N 2.729 121.521 118.700 0.153 0.000 2.399 4 N HA 0.135 4.868 4.740 -0.011 0.000 0.250 4 N C -2.395 173.218 175.510 0.172 0.000 1.272 4 N CA -1.445 51.678 53.050 0.122 0.000 0.928 4 N CB 0.403 38.951 38.487 0.100 0.000 1.158 4 N HN 0.302 nan 8.380 nan 0.000 0.463 5 P HA 0.063 nan 4.420 nan 0.000 0.269 5 P C -0.612 176.813 177.300 0.207 0.000 1.209 5 P CA -0.013 63.219 63.100 0.219 0.000 0.776 5 P CB 0.640 32.445 31.700 0.174 0.000 0.876 6 V N 3.611 123.672 119.914 0.245 0.000 2.417 6 V HA 0.289 4.402 4.120 -0.011 0.000 0.291 6 V C 0.058 176.249 176.094 0.161 0.000 1.024 6 V CA -0.574 61.815 62.300 0.149 0.000 0.861 6 V CB 1.973 33.832 31.823 0.061 0.000 0.985 6 V HN 0.196 nan 8.190 nan 0.000 0.436 7 V N 6.263 126.226 119.914 0.081 0.000 2.384 7 V HA 0.485 4.599 4.120 -0.011 0.000 0.287 7 V C -0.028 175.980 176.094 -0.143 0.000 1.020 7 V CA -0.376 61.969 62.300 0.075 0.000 0.850 7 V CB 1.582 33.472 31.823 0.113 0.000 0.987 7 V HN 0.834 nan 8.190 nan 0.000 0.436 8 M N 5.267 124.666 119.600 -0.335 0.000 2.205 8 M HA 0.543 5.016 4.480 -0.011 0.000 0.344 8 M C -0.990 174.812 176.300 -0.831 0.000 1.085 8 M CA -0.645 54.155 55.300 -0.832 0.000 1.001 8 M CB 1.881 33.662 32.600 -1.365 0.000 1.626 8 M HN 0.344 nan 8.290 nan 0.000 0.442 9 V N 2.897 122.462 119.914 -0.583 0.000 2.357 9 V HA 0.283 4.396 4.120 -0.011 0.000 0.284 9 V C -0.162 176.049 176.094 0.194 0.000 1.018 9 V CA -0.885 61.274 62.300 -0.236 0.000 0.841 9 V CB 0.399 32.192 31.823 -0.049 0.000 0.991 9 V HN 0.907 nan 8.190 nan 0.000 0.437 10 H N 2.831 122.089 119.070 0.313 0.000 2.509 10 H HA 0.807 5.357 4.556 -0.011 0.000 0.360 10 H C 0.513 176.044 175.328 0.338 0.000 1.398 10 H CA 0.149 56.468 56.048 0.452 0.000 1.429 10 H CB 0.803 30.756 29.762 0.318 0.000 1.611 10 H HN 0.655 nan 8.280 nan 0.000 0.606 11 G N -0.537 108.574 108.800 0.519 0.000 2.828 11 G HA2 0.406 4.360 3.960 -0.011 0.000 0.244 11 G HA3 0.406 4.360 3.960 -0.011 0.000 0.244 11 G C -0.385 174.732 174.900 0.361 0.000 1.365 11 G CA -1.233 44.046 45.100 0.299 0.000 1.041 11 G HN 0.717 nan 8.290 nan 0.000 0.560 12 I N 1.286 121.964 120.570 0.180 0.000 2.752 12 I HA 0.199 4.362 4.170 -0.011 0.000 0.289 12 I C 1.613 177.814 176.117 0.141 0.000 1.197 12 I CA 1.620 63.002 61.300 0.136 0.000 1.432 12 I CB 0.507 38.545 38.000 0.062 0.000 1.359 12 I HN 0.894 nan 8.210 nan 0.000 0.571 13 G N 4.199 113.071 108.800 0.120 0.000 2.166 13 G HA2 -0.214 3.740 3.960 -0.011 0.000 0.260 13 G HA3 -0.214 3.740 3.960 -0.011 0.000 0.260 13 G C 0.499 175.408 174.900 0.014 0.000 0.986 13 G CA 0.188 45.330 45.100 0.068 0.000 0.683 13 G HN 1.015 nan 8.290 nan 0.000 0.527 14 G N -0.983 107.811 108.800 -0.010 0.000 2.583 14 G HA2 0.924 4.877 3.960 -0.011 0.000 0.280 14 G HA3 0.924 4.877 3.960 -0.011 0.000 0.280 14 G C 0.149 174.577 174.900 -0.786 0.000 1.376 14 G CA 0.633 45.601 45.100 -0.220 0.000 1.043 14 G HN 1.892 nan 8.290 nan 0.000 0.538 15 S N -3.203 112.064 115.700 -0.722 0.000 2.636 15 S HA 0.355 4.818 4.470 -0.011 0.000 0.266 15 S C 1.087 175.641 174.600 -0.078 0.000 1.147 15 S CA 0.604 58.470 58.200 -0.556 0.000 0.815 15 S CB 0.867 63.931 63.200 -0.226 0.000 1.119 15 S HN 1.454 nan 8.310 nan 0.000 0.470 16 S N 1.215 116.950 115.700 0.058 0.000 2.420 16 S HA -0.122 4.341 4.470 -0.011 0.000 0.237 16 S C 1.724 176.421 174.600 0.162 0.000 1.023 16 S CA 1.690 59.989 58.200 0.164 0.000 0.991 16 S CB -1.187 62.058 63.200 0.075 0.000 0.792 16 S HN 0.797 nan 8.310 nan 0.000 0.488 17 S N 2.903 118.641 115.700 0.063 0.000 2.440 17 S HA -0.059 4.404 4.470 -0.011 0.000 0.238 17 S C 1.615 176.232 174.600 0.027 0.000 1.010 17 S CA 1.038 59.267 58.200 0.048 0.000 0.972 17 S CB -0.559 62.653 63.200 0.020 0.000 0.774 17 S HN 0.609 nan 8.310 nan 0.000 0.501 18 N N 0.900 119.567 118.700 -0.056 0.000 2.364 18 N HA -0.016 4.718 4.740 -0.011 0.000 0.183 18 N C 0.566 175.749 175.510 -0.545 0.000 1.022 18 N CA 0.857 53.741 53.050 -0.276 0.000 0.883 18 N CB -0.308 37.901 38.487 -0.464 0.000 0.965 18 N HN 0.439 nan 8.380 nan 0.000 0.438 19 F N 0.969 120.861 119.950 -0.096 0.000 2.660 19 F HA 0.221 4.742 4.527 -0.011 0.000 0.302 19 F C 1.773 177.498 175.800 -0.126 0.000 1.103 19 F CA -0.185 57.726 58.000 -0.149 0.000 1.340 19 F CB 0.322 39.259 39.000 -0.105 0.000 1.048 19 F HN -0.165 nan 8.300 nan 0.000 0.551 20 E N 0.409 120.634 120.200 0.042 0.000 2.110 20 E HA -0.145 4.198 4.350 -0.011 0.000 0.193 20 E C 2.498 179.124 176.600 0.043 0.000 0.988 20 E CA 1.217 57.658 56.400 0.068 0.000 0.804 20 E CB -0.596 29.173 29.700 0.115 0.000 0.745 20 E HN 0.459 nan 8.360 nan 0.000 0.458 21 G N 1.003 109.821 108.800 0.030 0.000 2.402 21 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.216 21 G HA3 -0.180 3.773 3.960 -0.011 0.000 0.216 21 G C 1.765 176.496 174.900 -0.281 0.000 1.162 21 G CA 0.411 45.540 45.100 0.049 0.000 0.777 21 G HN 0.190 nan 8.290 nan 0.000 0.539 22 I N 0.270 120.652 120.570 -0.313 0.000 2.286 22 I HA -0.140 4.024 4.170 -0.011 0.000 0.248 22 I C 2.806 178.768 176.117 -0.260 0.000 1.115 22 I CA 1.052 62.132 61.300 -0.367 0.000 1.392 22 I CB -0.142 37.796 38.000 -0.103 0.000 1.065 22 I HN 0.118 nan 8.210 nan 0.000 0.418 23 K N 0.508 120.826 120.400 -0.136 0.000 2.002 23 K HA -0.131 4.183 4.320 -0.011 0.000 0.209 23 K C 2.352 178.874 176.600 -0.130 0.000 1.048 23 K CA 1.731 57.948 56.287 -0.117 0.000 0.930 23 K CB -0.201 32.268 32.500 -0.052 0.000 0.714 23 K HN 0.165 nan 8.250 nan 0.000 0.438 24 S N 0.599 116.238 115.700 -0.102 0.000 2.365 24 S HA -0.221 4.243 4.470 -0.011 0.000 0.225 24 S C 1.777 176.309 174.600 -0.114 0.000 1.039 24 S CA 1.563 59.720 58.200 -0.072 0.000 1.033 24 S CB -0.490 62.702 63.200 -0.013 0.000 0.887 24 S HN 0.341 nan 8.310 nan 0.000 0.447 25 Y N 2.235 122.323 120.300 -0.355 0.000 2.128 25 Y HA -0.131 4.414 4.550 -0.010 0.000 0.284 25 Y C 1.934 177.668 175.900 -0.276 0.000 1.154 25 Y CA 1.334 59.202 58.100 -0.387 0.000 1.149 25 Y CB -0.553 37.400 38.460 -0.846 0.000 0.976 25 Y HN 0.148 nan 8.280 nan 0.000 0.505 26 L N -1.224 119.745 121.223 -0.422 0.000 2.046 26 L HA -0.241 4.093 4.340 -0.011 0.000 0.208 26 L C 2.388 179.168 176.870 -0.151 0.000 1.077 26 L CA 1.271 55.804 54.840 -0.512 0.000 0.747 26 L CB -0.886 40.778 42.059 -0.658 0.000 0.896 26 L HN 0.120 nan 8.230 nan 0.000 0.432 27 V N -0.040 119.815 119.914 -0.097 0.000 2.332 27 V HA -0.302 3.811 4.120 -0.011 0.000 0.248 27 V C 2.739 178.818 176.094 -0.025 0.000 1.055 27 V CA 2.088 64.387 62.300 -0.001 0.000 1.038 27 V CB -0.681 31.129 31.823 -0.022 0.000 0.651 27 V HN 0.668 nan 8.190 nan 0.000 0.450 28 S N -0.420 115.213 115.700 -0.112 0.000 2.442 28 S HA -0.220 4.244 4.470 -0.011 0.000 0.236 28 S C 1.681 176.212 174.600 -0.114 0.000 1.007 28 S CA 1.132 59.268 58.200 -0.108 0.000 0.965 28 S CB -0.290 62.835 63.200 -0.125 0.000 0.773 28 S HN 0.614 nan 8.310 nan 0.000 0.504 29 Q N 0.306 120.019 119.800 -0.145 0.000 2.319 29 Q HA 0.333 4.666 4.340 -0.011 0.000 0.202 29 Q C 1.377 177.495 176.000 0.196 0.000 0.896 29 Q CA 0.669 56.467 55.803 -0.010 0.000 0.942 29 Q CB 0.460 29.136 28.738 -0.103 0.000 1.083 29 Q HN 0.799 nan 8.270 nan 0.000 0.510 30 G N -0.789 108.111 108.800 0.165 0.000 2.192 30 G HA2 -0.162 3.792 3.960 -0.011 0.000 0.193 30 G HA3 -0.162 3.792 3.960 -0.011 0.000 0.193 30 G C -0.241 174.727 174.900 0.113 0.000 0.999 30 G CA -0.616 44.547 45.100 0.106 0.000 0.659 30 G HN 0.190 nan 8.290 nan 0.000 0.503 31 W N 1.327 122.604 121.300 -0.038 0.000 2.202 31 W HA 0.614 5.270 4.660 -0.006 0.000 0.332 31 W C 0.716 177.218 176.519 -0.028 0.000 1.263 31 W CA 0.327 57.646 57.345 -0.042 0.000 1.223 31 W CB 1.483 30.827 29.460 -0.193 0.000 1.128 31 W HN 0.172 nan 8.180 nan 0.000 0.573 32 S N 2.598 118.389 115.700 0.152 0.000 2.474 32 S HA 0.096 4.560 4.470 -0.011 0.000 0.276 32 S C 1.250 175.875 174.600 0.043 0.000 1.227 32 S CA -0.389 57.852 58.200 0.068 0.000 1.050 32 S CB 0.671 63.892 63.200 0.034 0.000 0.939 32 S HN 0.517 nan 8.310 nan 0.000 0.490 33 R N 3.047 123.551 120.500 0.007 0.000 2.113 33 R HA -0.157 4.177 4.340 -0.011 0.000 0.244 33 R C 1.453 177.688 176.300 -0.108 0.000 1.142 33 R CA 2.472 58.548 56.100 -0.039 0.000 0.953 33 R CB -0.271 30.007 30.300 -0.036 0.000 0.860 33 R HN 0.851 nan 8.270 nan 0.000 0.438 34 D N -0.551 119.787 120.400 -0.103 0.000 2.363 34 D HA -0.102 4.531 4.640 -0.011 0.000 0.226 34 D C 0.318 176.460 176.300 -0.263 0.000 1.020 34 D CA 0.608 54.503 54.000 -0.175 0.000 0.892 34 D CB 0.145 40.893 40.800 -0.086 0.000 0.900 34 D HN 0.161 nan 8.370 nan 0.000 0.531 35 K N 0.258 120.558 120.400 -0.167 0.000 2.414 35 K HA 0.274 4.587 4.320 -0.011 0.000 0.204 35 K C 0.116 176.683 176.600 -0.054 0.000 1.026 35 K CA -0.211 56.055 56.287 -0.036 0.000 1.108 35 K CB 1.339 33.900 32.500 0.102 0.000 0.855 35 K HN 0.236 nan 8.250 nan 0.000 0.517 36 L N 1.332 122.373 121.223 -0.302 0.000 2.325 36 L HA 0.433 4.767 4.340 -0.011 0.000 0.281 36 L C -0.961 175.698 176.870 -0.351 0.000 1.004 36 L CA -1.005 53.734 54.840 -0.167 0.000 0.823 36 L CB 0.801 42.793 42.059 -0.111 0.000 1.236 36 L HN -0.046 nan 8.230 nan 0.000 0.415 37 Y N 1.512 121.830 120.300 0.030 0.000 2.536 37 Y HA 0.765 5.308 4.550 -0.012 0.000 0.347 37 Y C 0.068 176.006 175.900 0.065 0.000 1.000 37 Y CA -0.989 57.179 58.100 0.113 0.000 1.051 37 Y CB 2.253 40.822 38.460 0.183 0.000 1.259 37 Y HN 0.532 nan 8.280 nan 0.000 0.468 38 A N 1.731 124.684 122.820 0.222 0.000 2.353 38 A HA 0.636 4.949 4.320 -0.011 0.000 0.299 38 A C -1.334 176.063 177.584 -0.312 0.000 1.089 38 A CA -0.747 51.226 52.037 -0.106 0.000 0.736 38 A CB 1.095 20.074 19.000 -0.036 0.000 1.195 38 A HN 0.642 nan 8.150 nan 0.000 0.447 39 V N 1.850 121.252 119.914 -0.853 0.000 2.953 39 V HA 0.415 4.529 4.120 -0.011 0.000 0.304 39 V C -0.734 174.967 176.094 -0.654 0.000 1.073 39 V CA -0.236 61.299 62.300 -1.276 0.000 1.064 39 V CB 1.434 32.228 31.823 -1.715 0.000 1.047 39 V HN 0.829 nan 8.190 nan 0.000 0.478 40 D N 4.471 124.579 120.400 -0.486 0.000 2.469 40 D HA 0.304 4.937 4.640 -0.011 0.000 0.251 40 D C -0.951 175.296 176.300 -0.089 0.000 1.173 40 D CA -0.019 53.903 54.000 -0.129 0.000 0.882 40 D CB 1.207 42.007 40.800 0.000 0.000 1.129 40 D HN 0.337 nan 8.370 nan 0.000 0.549 41 F N 1.950 121.997 119.950 0.162 0.000 2.389 41 F HA 0.150 4.671 4.527 -0.011 0.000 0.337 41 F C 1.859 177.686 175.800 0.046 0.000 1.112 41 F CA -0.910 57.055 58.000 -0.059 0.000 1.192 41 F CB 0.546 39.394 39.000 -0.254 0.000 1.185 41 F HN 0.467 nan 8.300 nan 0.000 0.552 42 W N -0.056 121.411 121.300 0.279 0.000 2.576 42 W HA 0.038 4.692 4.660 -0.011 0.000 0.270 42 W C 0.013 176.621 176.519 0.148 0.000 1.255 42 W CA 0.187 57.634 57.345 0.169 0.000 1.314 42 W CB -0.464 29.067 29.460 0.118 0.000 1.101 42 W HN 0.339 nan 8.180 nan 0.000 0.595 43 D N 2.689 122.836 120.400 -0.422 0.000 2.402 43 D HA 0.049 4.682 4.640 -0.011 0.000 0.235 43 D C 1.159 177.409 176.300 -0.084 0.000 1.226 43 D CA 0.181 53.971 54.000 -0.350 0.000 0.918 43 D CB 0.903 41.169 40.800 -0.889 0.000 1.043 43 D HN -0.206 nan 8.370 nan 0.000 0.506 44 K N 1.587 122.029 120.400 0.071 0.000 2.515 44 K HA -0.056 4.257 4.320 -0.011 0.000 0.196 44 K C 1.490 178.119 176.600 0.049 0.000 1.038 44 K CA 0.652 56.997 56.287 0.096 0.000 0.967 44 K CB -0.100 32.459 32.500 0.100 0.000 0.780 44 K HN 0.516 nan 8.250 nan 0.000 0.483 45 T N -3.165 111.385 114.554 -0.008 0.000 3.081 45 T HA 0.123 4.467 4.350 -0.011 0.000 0.250 45 T C 1.222 175.873 174.700 -0.083 0.000 1.100 45 T CA 0.492 62.575 62.100 -0.028 0.000 1.038 45 T CB 0.082 68.936 68.868 -0.025 0.000 0.962 45 T HN 0.247 nan 8.240 nan 0.000 0.516 46 G N 2.755 111.467 108.800 -0.148 0.000 2.305 46 G HA2 -0.262 3.692 3.960 -0.011 0.000 0.287 46 G HA3 -0.262 3.692 3.960 -0.011 0.000 0.287 46 G C 0.185 174.917 174.900 -0.281 0.000 1.036 46 G CA 0.495 45.446 45.100 -0.247 0.000 0.887 46 G HN 1.199 nan 8.290 nan 0.000 0.505 47 T N -2.393 111.992 114.554 -0.282 0.000 2.918 47 T HA 0.360 4.704 4.350 -0.011 0.000 0.302 47 T C 1.525 176.018 174.700 -0.344 0.000 1.045 47 T CA 0.106 62.056 62.100 -0.248 0.000 1.114 47 T CB 1.183 69.951 68.868 -0.166 0.000 0.965 47 T HN 0.076 nan 8.240 nan 0.000 0.540 48 N N 0.797 119.264 118.700 -0.390 0.000 2.120 48 N HA -0.114 4.620 4.740 -0.011 0.000 0.188 48 N C 1.354 176.502 175.510 -0.602 0.000 1.024 48 N CA 1.198 53.865 53.050 -0.638 0.000 0.852 48 N CB -0.780 37.059 38.487 -1.080 0.000 1.003 48 N HN 0.778 nan 8.380 nan 0.000 0.424 49 Y N 1.952 121.954 120.300 -0.497 0.000 2.207 49 Y HA -0.147 4.397 4.550 -0.011 0.000 0.287 49 Y C 1.856 177.709 175.900 -0.078 0.000 1.156 49 Y CA 1.515 59.496 58.100 -0.197 0.000 1.182 49 Y CB -0.078 38.315 38.460 -0.112 0.000 0.979 49 Y HN 0.112 nan 8.280 nan 0.000 0.521 50 N N -0.481 118.165 118.700 -0.091 0.000 2.290 50 N HA -0.083 4.650 4.740 -0.011 0.000 0.179 50 N C 1.221 176.504 175.510 -0.378 0.000 1.016 50 N CA 1.358 54.303 53.050 -0.174 0.000 0.871 50 N CB -0.479 37.767 38.487 -0.402 0.000 0.987 50 N HN 0.542 nan 8.380 nan 0.000 0.431 51 N N 0.207 118.578 118.700 -0.549 0.000 2.290 51 N HA -0.005 4.728 4.740 -0.011 0.000 0.179 51 N C 1.857 177.163 175.510 -0.340 0.000 1.016 51 N CA 0.536 53.106 53.050 -0.800 0.000 0.871 51 N CB 0.056 37.640 38.487 -1.505 0.000 0.987 51 N HN 0.144 nan 8.380 nan 0.000 0.431 52 G N 2.634 111.370 108.800 -0.108 0.000 2.529 52 G HA2 -0.217 3.736 3.960 -0.011 0.000 0.219 52 G HA3 -0.217 3.736 3.960 -0.011 0.000 0.219 52 G C -0.849 174.121 174.900 0.117 0.000 1.177 52 G CA 0.888 46.109 45.100 0.202 0.000 0.773 52 G HN 0.287 nan 8.290 nan 0.000 0.573 53 P HA -0.044 nan 4.420 nan 0.000 0.215 53 P C 2.178 179.532 177.300 0.090 0.000 1.153 53 P CA 1.006 64.143 63.100 0.062 0.000 0.853 53 P CB -0.137 31.576 31.700 0.022 0.000 0.788 54 V N -0.441 119.542 119.914 0.115 0.000 2.343 54 V HA -0.221 3.892 4.120 -0.011 0.000 0.247 54 V C 2.384 178.574 176.094 0.159 0.000 1.051 54 V CA 1.644 64.057 62.300 0.188 0.000 1.036 54 V CB -1.273 30.717 31.823 0.279 0.000 0.654 54 V HN 0.065 nan 8.190 nan 0.000 0.451 55 L N 0.187 121.495 121.223 0.141 0.000 2.046 55 L HA -0.123 4.211 4.340 -0.011 0.000 0.208 55 L C 2.634 179.349 176.870 -0.259 0.000 1.077 55 L CA 2.395 57.211 54.840 -0.042 0.000 0.747 55 L CB -0.914 41.094 42.059 -0.084 0.000 0.896 55 L HN 0.339 nan 8.230 nan 0.000 0.432 56 S N -0.667 114.886 115.700 -0.245 0.000 2.359 56 S HA -0.283 4.181 4.470 -0.011 0.000 0.224 56 S C 2.291 176.892 174.600 0.003 0.000 1.035 56 S CA 1.571 59.699 58.200 -0.118 0.000 1.018 56 S CB -0.401 62.914 63.200 0.192 0.000 0.876 56 S HN 0.552 nan 8.310 nan 0.000 0.448 57 R N 0.350 120.879 120.500 0.048 0.000 2.073 57 R HA -0.014 4.319 4.340 -0.011 0.000 0.234 57 R C 1.947 178.274 176.300 0.045 0.000 1.134 57 R CA 2.039 58.174 56.100 0.059 0.000 0.952 57 R CB -1.523 28.830 30.300 0.088 0.000 0.850 57 R HN 0.524 nan 8.270 nan 0.000 0.433 58 F N 0.051 119.945 119.950 -0.092 0.000 2.095 58 F HA -0.188 4.332 4.527 -0.011 0.000 0.298 58 F C 2.007 177.702 175.800 -0.176 0.000 1.104 58 F CA 1.854 59.776 58.000 -0.130 0.000 1.232 58 F CB -0.413 38.495 39.000 -0.152 0.000 0.987 58 F HN -0.104 nan 8.300 nan 0.000 0.475 59 V N 0.014 119.916 119.914 -0.019 0.000 2.343 59 V HA -0.329 3.784 4.120 -0.011 0.000 0.247 59 V C 2.316 178.335 176.094 -0.126 0.000 1.051 59 V CA 2.119 64.362 62.300 -0.094 0.000 1.036 59 V CB -0.783 31.015 31.823 -0.043 0.000 0.654 59 V HN 0.357 nan 8.190 nan 0.000 0.451 60 Q N 0.726 120.483 119.800 -0.072 0.000 2.050 60 Q HA -0.226 4.107 4.340 -0.011 0.000 0.202 60 Q C 2.238 178.159 176.000 -0.133 0.000 0.980 60 Q CA 2.159 57.925 55.803 -0.061 0.000 0.840 60 Q CB -0.451 28.278 28.738 -0.015 0.000 0.898 60 Q HN 0.618 nan 8.270 nan 0.000 0.424 61 K N -0.914 119.370 120.400 -0.194 0.000 2.063 61 K HA -0.122 4.192 4.320 -0.011 0.000 0.208 61 K C 1.860 178.254 176.600 -0.344 0.000 1.048 61 K CA 1.501 57.641 56.287 -0.246 0.000 0.928 61 K CB -0.109 32.216 32.500 -0.291 0.000 0.713 61 K HN 0.152 nan 8.250 nan 0.000 0.442 62 V N 1.843 121.445 119.914 -0.520 0.000 2.295 62 V HA -0.268 3.845 4.120 -0.011 0.000 0.246 62 V C 2.347 178.241 176.094 -0.333 0.000 1.049 62 V CA 1.675 63.590 62.300 -0.643 0.000 1.024 62 V CB -0.375 30.939 31.823 -0.848 0.000 0.648 62 V HN 0.333 nan 8.190 nan 0.000 0.447 63 L N -0.360 120.733 121.223 -0.216 0.000 2.017 63 L HA -0.192 4.141 4.340 -0.011 0.000 0.208 63 L C 2.442 179.255 176.870 -0.095 0.000 1.073 63 L CA 1.711 56.482 54.840 -0.115 0.000 0.745 63 L CB -0.861 41.157 42.059 -0.068 0.000 0.894 63 L HN 0.329 nan 8.230 nan 0.000 0.432 64 D N -0.064 120.275 120.400 -0.101 0.000 2.103 64 D HA -0.252 4.382 4.640 -0.011 0.000 0.190 64 D C 1.999 178.258 176.300 -0.069 0.000 0.997 64 D CA 1.521 55.476 54.000 -0.074 0.000 0.833 64 D CB -0.160 40.596 40.800 -0.073 0.000 0.961 64 D HN 0.362 nan 8.370 nan 0.000 0.447 65 E N -0.162 119.981 120.200 -0.095 0.000 2.038 65 E HA -0.189 4.154 4.350 -0.011 0.000 0.195 65 E C 1.901 178.483 176.600 -0.030 0.000 1.000 65 E CA 2.200 58.563 56.400 -0.062 0.000 0.803 65 E CB 0.003 29.657 29.700 -0.077 0.000 0.750 65 E HN 0.385 nan 8.360 nan 0.000 0.448 66 T N -3.308 111.224 114.554 -0.036 0.000 3.023 66 T HA 0.130 4.473 4.350 -0.011 0.000 0.266 66 T C 1.604 176.300 174.700 -0.007 0.000 1.093 66 T CA 0.956 63.059 62.100 0.004 0.000 1.129 66 T CB 0.012 68.895 68.868 0.025 0.000 0.899 66 T HN 0.444 nan 8.240 nan 0.000 0.491 67 G N 1.439 110.224 108.800 -0.024 0.000 2.184 67 G HA2 -0.074 3.879 3.960 -0.011 0.000 0.264 67 G HA3 -0.074 3.879 3.960 -0.011 0.000 0.264 67 G C 0.342 175.232 174.900 -0.016 0.000 0.975 67 G CA 0.103 45.191 45.100 -0.020 0.000 0.642 67 G HN 1.194 nan 8.290 nan 0.000 0.536 68 A N -0.405 122.407 122.820 -0.015 0.000 2.386 68 A HA 0.681 4.995 4.320 -0.011 0.000 0.246 68 A C 1.299 178.876 177.584 -0.011 0.000 1.089 68 A CA 1.052 53.085 52.037 -0.007 0.000 0.790 68 A CB 0.341 19.344 19.000 0.005 0.000 1.042 68 A HN 0.343 nan 8.150 nan 0.000 0.497 69 K N -0.242 120.154 120.400 -0.006 0.000 2.262 69 K HA 0.079 4.392 4.320 -0.011 0.000 0.200 69 K C -0.018 176.582 176.600 -0.001 0.000 1.049 69 K CA 0.977 57.260 56.287 -0.006 0.000 0.979 69 K CB 0.109 32.605 32.500 -0.007 0.000 0.773 69 K HN 0.618 nan 8.250 nan 0.000 0.474 70 K N 0.282 120.685 120.400 0.006 0.000 2.556 70 K HA 0.277 4.590 4.320 -0.011 0.000 0.274 70 K C -1.125 175.492 176.600 0.028 0.000 0.966 70 K CA -0.741 55.555 56.287 0.016 0.000 0.865 70 K CB 2.699 35.206 32.500 0.013 0.000 1.444 70 K HN -0.156 nan 8.250 nan 0.000 0.433 71 V N -2.172 117.766 119.914 0.040 0.000 3.103 71 V HA 0.631 4.745 4.120 -0.011 0.000 0.318 71 V C -0.903 175.226 176.094 0.058 0.000 1.114 71 V CA -0.706 61.626 62.300 0.053 0.000 1.020 71 V CB 1.896 33.745 31.823 0.044 0.000 1.085 71 V HN 0.603 nan 8.190 nan 0.000 0.446 72 D N 0.941 121.384 120.400 0.071 0.000 2.252 72 D HA 0.709 5.343 4.640 -0.011 0.000 0.245 72 D C -0.735 175.586 176.300 0.036 0.000 1.009 72 D CA -0.053 53.978 54.000 0.052 0.000 0.870 72 D CB 2.338 43.190 40.800 0.087 0.000 1.251 72 D HN 0.632 nan 8.370 nan 0.000 0.460 73 I N 0.834 121.410 120.570 0.011 0.000 2.545 73 I HA 0.328 4.492 4.170 -0.011 0.000 0.292 73 I C -0.713 175.394 176.117 -0.017 0.000 1.040 73 I CA -1.006 60.292 61.300 -0.003 0.000 1.068 73 I CB 2.357 40.378 38.000 0.034 0.000 1.251 73 I HN -0.102 nan 8.210 nan 0.000 0.424 74 V N 5.197 125.073 119.914 -0.062 0.000 2.407 74 V HA 0.721 4.835 4.120 -0.011 0.000 0.291 74 V C -0.045 176.043 176.094 -0.009 0.000 1.018 74 V CA -0.378 61.907 62.300 -0.025 0.000 0.842 74 V CB 1.425 33.218 31.823 -0.051 0.000 0.996 74 V HN 0.826 nan 8.190 nan 0.000 0.426 75 A N 3.643 126.534 122.820 0.119 0.000 2.374 75 A HA 0.754 5.068 4.320 -0.011 0.000 0.317 75 A C -0.912 176.865 177.584 0.322 0.000 1.094 75 A CA -0.593 51.566 52.037 0.203 0.000 0.765 75 A CB 1.321 20.409 19.000 0.145 0.000 1.268 75 A HN 0.924 nan 8.150 nan 0.000 0.438 76 H N 1.785 121.025 119.070 0.284 0.000 2.466 76 H HA 0.505 5.054 4.556 -0.011 0.000 0.338 76 H C 0.874 176.288 175.328 0.143 0.000 1.091 76 H CA 0.597 56.741 56.048 0.161 0.000 1.207 76 H CB 1.464 31.268 29.762 0.070 0.000 1.466 76 H HN 1.099 nan 8.280 nan 0.000 0.493 77 S N 2.975 118.488 115.700 -0.312 0.000 4.110 77 S HA -0.395 4.069 4.470 -0.011 0.000 0.573 77 S C 1.647 176.235 174.600 -0.021 0.000 1.936 77 S CA 2.032 60.133 58.200 -0.166 0.000 4.227 77 S CB -0.932 62.108 63.200 -0.267 0.000 0.327 77 S HN 0.818 nan 8.310 nan 0.000 0.532 78 M N 2.365 121.959 119.600 -0.011 0.000 2.346 78 M HA 0.088 4.561 4.480 -0.011 0.000 0.263 78 M C 1.855 178.161 176.300 0.010 0.000 1.064 78 M CA 2.506 57.803 55.300 -0.006 0.000 1.083 78 M CB -1.196 31.392 32.600 -0.020 0.000 1.399 78 M HN 0.603 nan 8.290 nan 0.000 0.435 79 G N -1.179 107.659 108.800 0.064 0.000 2.448 79 G HA2 -0.134 3.819 3.960 -0.011 0.000 0.219 79 G HA3 -0.134 3.819 3.960 -0.011 0.000 0.219 79 G C 1.488 176.453 174.900 0.108 0.000 1.127 79 G CA 0.715 45.883 45.100 0.114 0.000 0.766 79 G HN 0.619 nan 8.290 nan 0.000 0.552 80 G N 0.989 109.848 108.800 0.099 0.000 2.402 80 G HA2 0.082 4.036 3.960 -0.011 0.000 0.216 80 G HA3 0.082 4.036 3.960 -0.011 0.000 0.216 80 G C 2.010 176.973 174.900 0.104 0.000 1.162 80 G CA 1.380 46.548 45.100 0.113 0.000 0.777 80 G HN 0.583 nan 8.290 nan 0.000 0.539 81 A N 1.285 124.143 122.820 0.063 0.000 1.930 81 A HA -0.057 4.257 4.320 -0.011 0.000 0.217 81 A C 2.266 179.904 177.584 0.090 0.000 1.175 81 A CA 1.791 53.863 52.037 0.058 0.000 0.627 81 A CB -0.382 18.618 19.000 -0.000 0.000 0.815 81 A HN 0.334 nan 8.150 nan 0.000 0.443 82 N N -0.087 118.640 118.700 0.044 0.000 2.166 82 N HA -0.098 4.635 4.740 -0.011 0.000 0.186 82 N C 1.675 177.311 175.510 0.211 0.000 1.019 82 N CA 1.904 54.985 53.050 0.053 0.000 0.856 82 N CB -0.854 37.569 38.487 -0.106 0.000 0.993 82 N HN 0.467 nan 8.380 nan 0.000 0.426 83 T N 1.638 116.311 114.554 0.199 0.000 2.777 83 T HA 0.046 4.389 4.350 -0.011 0.000 0.266 83 T C 2.111 176.992 174.700 0.301 0.000 1.040 83 T CA 0.580 62.837 62.100 0.261 0.000 1.141 83 T CB -0.159 68.833 68.868 0.205 0.000 0.868 83 T HN 0.122 nan 8.240 nan 0.000 0.444 84 L N -0.338 121.035 121.223 0.251 0.000 2.141 84 L HA -0.034 4.299 4.340 -0.011 0.000 0.209 84 L C 2.334 179.354 176.870 0.250 0.000 1.094 84 L CA 1.191 56.163 54.840 0.220 0.000 0.763 84 L CB -0.488 41.668 42.059 0.163 0.000 0.908 84 L HN 0.275 nan 8.230 nan 0.000 0.437 85 Y N -0.417 119.996 120.300 0.188 0.000 2.200 85 Y HA -0.336 4.208 4.550 -0.011 0.000 0.290 85 Y C 2.624 178.670 175.900 0.244 0.000 1.137 85 Y CA 1.496 59.754 58.100 0.263 0.000 1.163 85 Y CB -0.475 38.082 38.460 0.162 0.000 0.988 85 Y HN 0.188 nan 8.280 nan 0.000 0.518 86 Y N 0.438 120.797 120.300 0.098 0.000 2.145 86 Y HA -0.249 4.294 4.550 -0.011 0.000 0.286 86 Y C 2.094 177.966 175.900 -0.047 0.000 1.145 86 Y CA 2.021 60.111 58.100 -0.016 0.000 1.148 86 Y CB -0.788 37.714 38.460 0.070 0.000 0.981 86 Y HN 0.188 nan 8.280 nan 0.000 0.507 87 I N 0.152 120.593 120.570 -0.216 0.000 2.252 87 I HA -0.249 3.915 4.170 -0.011 0.000 0.245 87 I C 2.574 178.530 176.117 -0.267 0.000 1.102 87 I CA 1.780 62.889 61.300 -0.318 0.000 1.385 87 I CB -0.349 37.623 38.000 -0.048 0.000 1.064 87 I HN 0.170 nan 8.210 nan 0.000 0.414 88 K N 0.144 120.408 120.400 -0.226 0.000 2.128 88 K HA -0.087 4.226 4.320 -0.011 0.000 0.202 88 K C 1.782 178.013 176.600 -0.617 0.000 1.050 88 K CA 1.208 57.244 56.287 -0.418 0.000 0.966 88 K CB 0.104 32.304 32.500 -0.500 0.000 0.759 88 K HN 0.205 nan 8.250 nan 0.000 0.454 89 Y N 0.059 120.204 120.300 -0.259 0.000 2.481 89 Y HA 0.212 4.756 4.550 -0.011 0.000 0.258 89 Y C 1.083 176.777 175.900 -0.343 0.000 1.103 89 Y CA -0.394 57.520 58.100 -0.310 0.000 1.287 89 Y CB 0.534 38.758 38.460 -0.393 0.000 1.108 89 Y HN -0.086 nan 8.280 nan 0.000 0.529 90 L N -0.287 120.776 121.223 -0.268 0.000 2.783 90 L HA 0.196 4.530 4.340 -0.011 0.000 0.205 90 L C 0.934 177.687 176.870 -0.195 0.000 1.985 90 L CA -0.366 54.364 54.840 -0.184 0.000 2.546 90 L CB 0.076 42.081 42.059 -0.091 0.000 2.829 90 L HN 0.025 nan 8.230 nan 0.000 0.614 91 D N -0.465 119.834 120.400 -0.168 0.000 2.388 91 D HA 0.016 4.649 4.640 -0.011 0.000 0.221 91 D C 1.223 177.302 176.300 -0.368 0.000 1.133 91 D CA 0.254 54.145 54.000 -0.181 0.000 0.831 91 D CB 0.280 41.058 40.800 -0.037 0.000 0.962 91 D HN 0.573 nan 8.370 nan 0.000 0.502 92 G N 0.810 109.085 108.800 -0.875 0.000 2.744 92 G HA2 -0.047 3.906 3.960 -0.011 0.000 0.211 92 G HA3 -0.047 3.906 3.960 -0.011 0.000 0.211 92 G C 1.541 176.179 174.900 -0.437 0.000 1.143 92 G CA 0.359 44.803 45.100 -1.093 0.000 0.788 92 G HN 0.381 nan 8.290 nan 0.000 0.534 93 G N 1.738 110.351 108.800 -0.312 0.000 2.545 93 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.222 93 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.222 93 G C 1.273 176.106 174.900 -0.112 0.000 1.126 93 G CA 1.408 46.402 45.100 -0.176 0.000 0.754 93 G HN 0.671 nan 8.290 nan 0.000 0.583 94 N N -1.484 117.156 118.700 -0.100 0.000 2.365 94 N HA 0.205 4.938 4.740 -0.011 0.000 0.257 94 N C 0.578 176.066 175.510 -0.036 0.000 1.287 94 N CA -0.294 52.721 53.050 -0.057 0.000 0.882 94 N CB 0.499 38.959 38.487 -0.045 0.000 1.250 94 N HN 0.252 nan 8.380 nan 0.000 0.507 95 K N -0.278 120.102 120.400 -0.034 0.000 2.447 95 K HA 0.291 4.604 4.320 -0.011 0.000 0.205 95 K C -0.701 175.924 176.600 0.041 0.000 1.059 95 K CA -0.034 56.263 56.287 0.017 0.000 1.065 95 K CB 1.606 34.145 32.500 0.065 0.000 0.885 95 K HN -0.023 nan 8.250 nan 0.000 0.545 96 V N 0.331 120.251 119.914 0.010 0.000 2.709 96 V HA 0.448 4.562 4.120 -0.011 0.000 0.308 96 V C 0.146 176.221 176.094 -0.032 0.000 1.062 96 V CA -0.599 61.707 62.300 0.010 0.000 0.901 96 V CB 1.647 33.482 31.823 0.020 0.000 1.003 96 V HN 0.142 nan 8.190 nan 0.000 0.425 97 A N 3.409 126.210 122.820 -0.032 0.000 1.993 97 A HA 0.415 4.728 4.320 -0.011 0.000 0.202 97 A C 0.653 178.183 177.584 -0.090 0.000 1.461 97 A CA 0.221 52.232 52.037 -0.043 0.000 0.824 97 A CB 0.215 19.212 19.000 -0.006 0.000 1.024 97 A HN 0.686 nan 8.150 nan 0.000 0.507 98 N N -0.019 118.639 118.700 -0.069 0.000 2.321 98 N HA 0.537 5.270 4.740 -0.011 0.000 0.299 98 N C -1.586 173.845 175.510 -0.131 0.000 1.048 98 N CA -0.066 52.926 53.050 -0.097 0.000 0.836 98 N CB 2.384 40.870 38.487 -0.002 0.000 1.269 98 N HN 0.027 nan 8.380 nan 0.000 0.486 99 V N 1.706 121.481 119.914 -0.231 0.000 2.588 99 V HA 0.489 4.603 4.120 -0.011 0.000 0.304 99 V C -0.320 175.755 176.094 -0.032 0.000 1.042 99 V CA -0.753 61.450 62.300 -0.161 0.000 0.877 99 V CB 2.186 33.827 31.823 -0.303 0.000 0.996 99 V HN 0.327 nan 8.190 nan 0.000 0.425 100 V N 3.561 123.492 119.914 0.029 0.000 2.483 100 V HA 0.610 4.723 4.120 -0.011 0.000 0.297 100 V C 0.101 176.256 176.094 0.102 0.000 1.027 100 V CA -0.466 61.873 62.300 0.065 0.000 0.855 100 V CB 2.199 34.043 31.823 0.034 0.000 0.995 100 V HN 1.019 nan 8.190 nan 0.000 0.424 101 T N 3.222 117.857 114.554 0.135 0.000 2.895 101 T HA 0.819 5.163 4.350 -0.011 0.000 0.283 101 T C -0.717 174.072 174.700 0.150 0.000 1.014 101 T CA -0.727 61.465 62.100 0.154 0.000 1.037 101 T CB 1.584 70.551 68.868 0.164 0.000 1.006 101 T HN 0.377 nan 8.240 nan 0.000 0.468 102 L N 2.377 123.705 121.223 0.175 0.000 2.316 102 L HA 0.591 4.924 4.340 -0.011 0.000 0.280 102 L C 1.216 178.205 176.870 0.198 0.000 1.006 102 L CA -0.937 54.009 54.840 0.176 0.000 0.836 102 L CB 1.121 43.293 42.059 0.188 0.000 1.221 102 L HN 1.176 nan 8.230 nan 0.000 0.418 103 G N 2.331 111.252 108.800 0.203 0.000 2.341 103 G HA2 -0.237 3.717 3.960 -0.011 0.000 0.292 103 G HA3 -0.237 3.717 3.960 -0.011 0.000 0.292 103 G C 0.597 175.604 174.900 0.179 0.000 1.021 103 G CA 0.252 45.492 45.100 0.233 0.000 0.905 103 G HN 0.919 nan 8.290 nan 0.000 0.508 104 G N -0.735 108.149 108.800 0.140 0.000 2.441 104 G HA2 0.598 4.552 3.960 -0.011 0.000 0.243 104 G HA3 0.598 4.552 3.960 -0.011 0.000 0.243 104 G C 0.734 175.663 174.900 0.048 0.000 1.281 104 G CA 0.422 45.576 45.100 0.090 0.000 0.854 104 G HN 1.591 nan 8.290 nan 0.000 0.560 105 A N 2.844 125.680 122.820 0.026 0.000 3.135 105 A HA 0.203 4.516 4.320 -0.011 0.000 0.253 105 A C 1.606 179.185 177.584 -0.008 0.000 1.638 105 A CA -0.543 51.491 52.037 -0.004 0.000 1.295 105 A CB -0.429 18.562 19.000 -0.014 0.000 1.106 105 A HN 0.622 nan 8.150 nan 0.000 0.648 106 N N 1.211 119.905 118.700 -0.011 0.000 2.149 106 N HA -0.149 4.585 4.740 -0.011 0.000 0.188 106 N C 1.391 176.880 175.510 -0.034 0.000 1.019 106 N CA 1.007 54.051 53.050 -0.010 0.000 0.857 106 N CB -0.164 38.313 38.487 -0.016 0.000 0.997 106 N HN 0.547 nan 8.380 nan 0.000 0.426 107 R N 0.639 121.090 120.500 -0.082 0.000 2.357 107 R HA 0.044 4.378 4.340 -0.011 0.000 0.202 107 R C 1.483 177.773 176.300 -0.017 0.000 1.047 107 R CA 0.083 56.134 56.100 -0.082 0.000 1.034 107 R CB -0.204 29.992 30.300 -0.173 0.000 0.875 107 R HN 0.265 nan 8.270 nan 0.000 0.473 108 L N 0.040 121.257 121.223 -0.009 0.000 2.376 108 L HA -0.069 4.264 4.340 -0.011 0.000 0.219 108 L C 1.288 178.162 176.870 0.008 0.000 1.133 108 L CA 1.531 56.367 54.840 -0.006 0.000 0.816 108 L CB -0.285 41.760 42.059 -0.022 0.000 0.933 108 L HN 0.155 nan 8.230 nan 0.000 0.449 109 T N -2.578 112.001 114.554 0.042 0.000 3.114 109 T HA 0.064 4.407 4.350 -0.011 0.000 0.240 109 T C 0.779 175.564 174.700 0.141 0.000 0.983 109 T CA 0.429 62.599 62.100 0.116 0.000 1.151 109 T CB 1.004 69.982 68.868 0.183 0.000 0.974 109 T HN 0.178 nan 8.240 nan 0.000 0.442 110 T N -0.016 114.585 114.554 0.078 0.000 2.792 110 T HA 0.337 4.681 4.350 -0.011 0.000 0.303 110 T C -0.915 173.769 174.700 -0.028 0.000 1.310 110 T CA -0.599 61.529 62.100 0.046 0.000 1.007 110 T CB 1.723 70.617 68.868 0.043 0.000 1.335 110 T HN -0.134 nan 8.240 nan 0.000 0.504 111 D N 0.726 121.101 120.400 -0.041 0.000 2.338 111 D HA 0.207 4.841 4.640 -0.011 0.000 0.208 111 D C 0.175 176.414 176.300 -0.102 0.000 0.997 111 D CA 0.673 54.624 54.000 -0.081 0.000 0.880 111 D CB 0.513 41.281 40.800 -0.052 0.000 0.980 111 D HN 0.369 nan 8.370 nan 0.000 0.509 112 K N 0.754 121.095 120.400 -0.098 0.000 2.207 112 K HA 0.616 4.929 4.320 -0.011 0.000 0.255 112 K C -0.592 175.880 176.600 -0.214 0.000 0.941 112 K CA -0.704 55.506 56.287 -0.130 0.000 0.825 112 K CB 2.591 35.036 32.500 -0.091 0.000 1.119 112 K HN -0.158 nan 8.250 nan 0.000 0.430 113 A N 4.212 126.842 122.820 -0.316 0.000 2.515 113 A HA 0.186 4.499 4.320 -0.011 0.000 0.263 113 A C -2.252 175.074 177.584 -0.430 0.000 1.096 113 A CA -0.950 50.688 52.037 -0.665 0.000 0.769 113 A CB -0.639 17.885 19.000 -0.793 0.000 1.040 113 A HN 0.327 nan 8.150 nan 0.000 0.505 114 P HA 0.134 nan 4.420 nan 0.000 0.266 114 P C -2.031 175.312 177.300 0.073 0.000 1.215 114 P CA -0.904 62.143 63.100 -0.089 0.000 0.763 114 P CB 0.486 32.158 31.700 -0.047 0.000 0.806 115 P HA -0.023 nan 4.420 nan 0.000 0.223 115 P C 0.635 177.966 177.300 0.052 0.000 1.151 115 P CA 1.255 64.395 63.100 0.068 0.000 0.787 115 P CB -0.130 31.581 31.700 0.017 0.000 0.788 116 G N -1.007 107.800 108.800 0.011 0.000 2.698 116 G HA2 -0.134 3.820 3.960 -0.011 0.000 0.225 116 G HA3 -0.134 3.820 3.960 -0.011 0.000 0.225 116 G C 0.316 175.190 174.900 -0.043 0.000 1.345 116 G CA 0.016 45.101 45.100 -0.026 0.000 0.871 116 G HN 0.200 nan 8.290 nan 0.000 0.540 117 T N -2.779 111.743 114.554 -0.053 0.000 3.228 117 T HA 0.423 4.767 4.350 -0.011 0.000 0.278 117 T C -0.025 174.654 174.700 -0.035 0.000 1.014 117 T CA 0.839 62.910 62.100 -0.048 0.000 0.904 117 T CB 0.573 69.405 68.868 -0.061 0.000 1.110 117 T HN 0.684 nan 8.240 nan 0.000 0.541 118 D N 2.206 122.589 120.400 -0.028 0.000 2.359 118 D HA 0.318 4.952 4.640 -0.011 0.000 0.230 118 D C -1.746 174.546 176.300 -0.014 0.000 1.118 118 D CA -2.272 51.715 54.000 -0.021 0.000 0.844 118 D CB 2.184 42.973 40.800 -0.018 0.000 1.059 118 D HN -0.015 nan 8.370 nan 0.000 0.493 119 P HA -0.060 nan 4.420 nan 0.000 0.218 119 P C 0.837 178.134 177.300 -0.006 0.000 1.149 119 P CA 0.734 63.828 63.100 -0.010 0.000 0.817 119 P CB 0.449 32.143 31.700 -0.011 0.000 0.785 120 N N -1.139 117.557 118.700 -0.007 0.000 2.333 120 N HA -0.048 4.686 4.740 -0.011 0.000 0.178 120 N C 0.832 176.341 175.510 -0.003 0.000 1.018 120 N CA 0.684 53.731 53.050 -0.005 0.000 0.882 120 N CB 0.042 38.526 38.487 -0.006 0.000 0.984 120 N HN 0.293 nan 8.380 nan 0.000 0.434 121 Q N 0.977 120.775 119.800 -0.003 0.000 2.290 121 Q HA 0.216 4.549 4.340 -0.011 0.000 0.269 121 Q C -1.245 174.756 176.000 0.002 0.000 1.016 121 Q CA -0.537 55.265 55.803 -0.001 0.000 0.754 121 Q CB 1.750 30.486 28.738 -0.004 0.000 1.247 121 Q HN -0.086 nan 8.270 nan 0.000 0.451 122 K N 4.491 124.898 120.400 0.012 0.000 2.218 122 K HA 0.309 4.622 4.320 -0.011 0.000 0.276 122 K C -0.315 176.301 176.600 0.027 0.000 1.022 122 K CA -0.407 55.896 56.287 0.026 0.000 0.946 122 K CB 0.659 33.182 32.500 0.038 0.000 1.000 122 K HN 0.619 nan 8.250 nan 0.000 0.468 123 I N 5.328 125.922 120.570 0.041 0.000 2.648 123 I HA -0.010 4.154 4.170 -0.011 0.000 0.284 123 I C -0.017 176.090 176.117 -0.016 0.000 1.153 123 I CA 0.001 61.282 61.300 -0.032 0.000 1.426 123 I CB 0.337 38.312 38.000 -0.043 0.000 1.381 123 I HN 0.419 nan 8.210 nan 0.000 0.571 124 L N 7.046 128.171 121.223 -0.163 0.000 2.325 124 L HA 0.471 4.804 4.340 -0.011 0.000 0.278 124 L C -1.062 175.664 176.870 -0.240 0.000 1.023 124 L CA -0.691 54.117 54.840 -0.054 0.000 0.811 124 L CB 1.090 43.144 42.059 -0.009 0.000 1.249 124 L HN 0.397 nan 8.230 nan 0.000 0.431 125 Y N 0.089 120.409 120.300 0.034 0.000 2.462 125 Y HA 0.532 5.076 4.550 -0.010 0.000 0.346 125 Y C -0.054 175.871 175.900 0.041 0.000 0.976 125 Y CA -0.884 57.240 58.100 0.040 0.000 1.044 125 Y CB 2.490 40.973 38.460 0.037 0.000 1.230 125 Y HN 0.348 nan 8.280 nan 0.000 0.455 126 T N 1.426 116.094 114.554 0.190 0.000 2.906 126 T HA 0.281 4.625 4.350 -0.011 0.000 0.302 126 T C -0.808 173.971 174.700 0.132 0.000 1.002 126 T CA -0.805 61.368 62.100 0.123 0.000 0.988 126 T CB 1.070 69.979 68.868 0.068 0.000 0.972 126 T HN 0.500 nan 8.240 nan 0.000 0.447 127 S N 4.045 119.828 115.700 0.139 0.000 2.422 127 S HA 0.638 5.101 4.470 -0.011 0.000 0.308 127 S C -0.162 174.504 174.600 0.109 0.000 1.097 127 S CA -0.706 57.600 58.200 0.177 0.000 1.099 127 S CB -0.166 63.174 63.200 0.233 0.000 0.976 127 S HN 0.565 nan 8.310 nan 0.000 0.471 128 I N 6.180 126.790 120.570 0.067 0.000 2.412 128 I HA 0.538 4.701 4.170 -0.011 0.000 0.296 128 I C -0.966 175.157 176.117 0.009 0.000 0.987 128 I CA -0.969 60.266 61.300 -0.108 0.000 1.180 128 I CB 1.339 39.298 38.000 -0.067 0.000 1.340 128 I HN 0.722 nan 8.210 nan 0.000 0.455 129 Y N 2.381 122.681 120.300 0.000 0.000 2.558 129 Y HA 0.581 5.124 4.550 -0.011 0.000 0.333 129 Y C -0.776 175.113 175.900 -0.018 0.000 1.125 129 Y CA -1.270 56.838 58.100 0.013 0.000 1.039 129 Y CB 1.095 39.571 38.460 0.026 0.000 1.331 129 Y HN 0.390 nan 8.280 nan 0.000 0.456 130 S N 0.770 116.582 115.700 0.188 0.000 2.462 130 S HA 0.351 4.814 4.470 -0.011 0.000 0.294 130 S C 0.874 175.572 174.600 0.163 0.000 1.144 130 S CA -0.024 58.237 58.200 0.101 0.000 1.088 130 S CB 0.765 64.011 63.200 0.078 0.000 1.009 130 S HN 1.004 nan 8.310 nan 0.000 0.484 131 S N 2.889 118.679 115.700 0.150 0.000 2.474 131 S HA -0.040 4.424 4.470 -0.011 0.000 0.235 131 S C 0.543 175.234 174.600 0.152 0.000 0.997 131 S CA 0.782 59.102 58.200 0.199 0.000 0.949 131 S CB -0.180 63.219 63.200 0.333 0.000 0.766 131 S HN 0.777 nan 8.310 nan 0.000 0.517 132 D N 1.527 122.007 120.400 0.133 0.000 2.388 132 D HA 0.148 4.781 4.640 -0.011 0.000 0.221 132 D C -0.429 175.926 176.300 0.092 0.000 1.133 132 D CA 0.044 54.104 54.000 0.100 0.000 0.831 132 D CB -0.021 40.832 40.800 0.090 0.000 0.962 132 D HN 0.387 nan 8.370 nan 0.000 0.502 133 D N 1.147 121.612 120.400 0.108 0.000 2.317 133 D HA 0.029 4.662 4.640 -0.011 0.000 0.252 133 D C 1.123 177.461 176.300 0.063 0.000 1.174 133 D CA -0.190 53.880 54.000 0.117 0.000 0.866 133 D CB 1.062 41.960 40.800 0.163 0.000 1.127 133 D HN -0.172 nan 8.370 nan 0.000 0.467 134 M N 3.933 123.559 119.600 0.043 0.000 2.509 134 M HA 0.004 4.478 4.480 -0.011 0.000 0.250 134 M C 1.285 177.559 176.300 -0.042 0.000 1.132 134 M CA 0.094 55.399 55.300 0.008 0.000 1.080 134 M CB 0.040 32.649 32.600 0.015 0.000 1.408 134 M HN 0.473 nan 8.290 nan 0.000 0.484 135 I N -0.662 119.842 120.570 -0.110 0.000 2.512 135 I HA 0.074 4.237 4.170 -0.011 0.000 0.247 135 I C 0.879 176.849 176.117 -0.245 0.000 1.094 135 I CA 0.717 61.875 61.300 -0.236 0.000 1.427 135 I CB -0.596 37.109 38.000 -0.492 0.000 1.149 135 I HN -0.150 nan 8.210 nan 0.000 0.438 136 V N 3.555 123.308 119.914 -0.267 0.000 2.357 136 V HA 0.292 4.405 4.120 -0.011 0.000 0.284 136 V C 0.372 176.444 176.094 -0.037 0.000 1.018 136 V CA -0.463 61.755 62.300 -0.137 0.000 0.841 136 V CB 1.336 33.095 31.823 -0.106 0.000 0.991 136 V HN 0.184 nan 8.190 nan 0.000 0.437 137 M N 3.496 123.086 119.600 -0.017 0.000 2.250 137 M HA 0.097 4.570 4.480 -0.011 0.000 0.337 137 M C 1.390 177.675 176.300 -0.024 0.000 1.161 137 M CA 0.569 55.875 55.300 0.011 0.000 1.088 137 M CB -0.022 32.613 32.600 0.059 0.000 1.639 137 M HN 0.609 nan 8.290 nan 0.000 0.447 138 N N 0.723 119.388 118.700 -0.059 0.000 2.289 138 N HA -0.200 4.534 4.740 -0.011 0.000 0.184 138 N C 1.498 176.824 175.510 -0.307 0.000 1.016 138 N CA 0.802 53.687 53.050 -0.274 0.000 0.872 138 N CB -0.090 38.250 38.487 -0.246 0.000 0.973 138 N HN 0.621 nan 8.380 nan 0.000 0.433 139 Y N 1.757 121.939 120.300 -0.196 0.000 2.224 139 Y HA -0.117 4.426 4.550 -0.010 0.000 0.289 139 Y C 1.823 177.639 175.900 -0.140 0.000 1.146 139 Y CA 1.226 59.235 58.100 -0.152 0.000 1.182 139 Y CB -0.163 38.242 38.460 -0.091 0.000 0.983 139 Y HN 0.003 nan 8.280 nan 0.000 0.524 140 L N -0.852 120.251 121.223 -0.200 0.000 2.217 140 L HA -0.142 4.191 4.340 -0.011 0.000 0.211 140 L C 2.362 179.092 176.870 -0.234 0.000 1.107 140 L CA 1.178 55.880 54.840 -0.230 0.000 0.783 140 L CB -0.487 41.547 42.059 -0.041 0.000 0.919 140 L HN 0.145 nan 8.230 nan 0.000 0.442 141 S N -0.863 114.695 115.700 -0.237 0.000 2.414 141 S HA 0.025 4.489 4.470 -0.011 0.000 0.227 141 S C 0.856 175.347 174.600 -0.181 0.000 1.022 141 S CA 0.320 58.420 58.200 -0.166 0.000 0.958 141 S CB -0.087 63.040 63.200 -0.122 0.000 0.797 141 S HN 0.319 nan 8.310 nan 0.000 0.493 142 R N 1.304 121.599 120.500 -0.341 0.000 2.449 142 R HA 0.272 4.606 4.340 -0.011 0.000 0.296 142 R C -0.837 175.368 176.300 -0.159 0.000 1.047 142 R CA 0.329 56.307 56.100 -0.202 0.000 1.018 142 R CB 0.134 30.291 30.300 -0.238 0.000 0.962 142 R HN 0.258 nan 8.270 nan 0.000 0.428 143 L N 3.276 124.454 121.223 -0.075 0.000 2.333 143 L HA 0.250 4.584 4.340 -0.011 0.000 0.280 143 L C -0.458 176.362 176.870 -0.083 0.000 1.004 143 L CA -1.038 53.739 54.840 -0.106 0.000 0.820 143 L CB 1.905 43.887 42.059 -0.128 0.000 1.247 143 L HN 0.465 nan 8.230 nan 0.000 0.416 144 D N 2.783 123.128 120.400 -0.092 0.000 2.401 144 D HA 0.296 4.930 4.640 -0.011 0.000 0.254 144 D C 1.084 177.346 176.300 -0.063 0.000 1.192 144 D CA 1.195 55.159 54.000 -0.061 0.000 0.885 144 D CB 1.374 42.142 40.800 -0.053 0.000 1.147 144 D HN 0.839 nan 8.370 nan 0.000 0.478 145 G N 1.095 109.878 108.800 -0.029 0.000 2.234 145 G HA2 -0.141 3.813 3.960 -0.011 0.000 0.235 145 G HA3 -0.141 3.813 3.960 -0.011 0.000 0.235 145 G C 0.464 175.370 174.900 0.009 0.000 0.997 145 G CA 0.170 45.260 45.100 -0.016 0.000 0.623 145 G HN 0.854 nan 8.290 nan 0.000 0.514 146 A N -0.077 122.745 122.820 0.004 0.000 2.256 146 A HA 0.817 5.130 4.320 -0.011 0.000 0.318 146 A C 0.604 178.236 177.584 0.081 0.000 1.103 146 A CA 0.246 52.323 52.037 0.067 0.000 0.860 146 A CB 0.576 19.611 19.000 0.059 0.000 1.182 146 A HN 0.782 nan 8.150 nan 0.000 0.501 147 R N 1.825 122.387 120.500 0.103 0.000 2.248 147 R HA 0.101 4.435 4.340 -0.011 0.000 0.337 147 R C -1.100 175.249 176.300 0.082 0.000 1.085 147 R CA -0.215 55.932 56.100 0.078 0.000 0.934 147 R CB -0.180 30.160 30.300 0.067 0.000 1.034 147 R HN 0.717 nan 8.270 nan 0.000 0.465 148 N N 3.949 122.704 118.700 0.091 0.000 2.422 148 N HA 0.181 4.914 4.740 -0.011 0.000 0.266 148 N C -1.119 174.388 175.510 -0.005 0.000 1.007 148 N CA -0.270 52.867 53.050 0.145 0.000 0.941 148 N CB 2.168 40.815 38.487 0.266 0.000 1.115 148 N HN 0.235 nan 8.380 nan 0.000 0.492 149 V N 2.264 122.033 119.914 -0.241 0.000 2.444 149 V HA 0.283 4.397 4.120 -0.011 0.000 0.294 149 V C 0.064 175.660 176.094 -0.831 0.000 1.022 149 V CA -0.789 61.289 62.300 -0.370 0.000 0.850 149 V CB 1.905 33.592 31.823 -0.227 0.000 0.992 149 V HN 0.563 nan 8.190 nan 0.000 0.426 150 Q N 5.006 124.438 119.800 -0.613 0.000 2.293 150 Q HA 0.643 4.976 4.340 -0.011 0.000 0.261 150 Q C -0.855 174.854 176.000 -0.485 0.000 0.960 150 Q CA -0.584 54.850 55.803 -0.615 0.000 0.882 150 Q CB 1.793 30.438 28.738 -0.155 0.000 1.275 150 Q HN 0.826 nan 8.270 nan 0.000 0.445 151 I N -0.461 119.809 120.570 -0.500 0.000 3.436 151 I HA 0.629 4.793 4.170 -0.011 0.000 0.300 151 I C -0.908 174.781 176.117 -0.713 0.000 1.131 151 I CA -0.775 60.206 61.300 -0.532 0.000 1.001 151 I CB 1.833 39.674 38.000 -0.263 0.000 1.305 151 I HN 0.704 nan 8.210 nan 0.000 0.494 152 H N -0.593 118.469 119.070 -0.013 0.000 2.946 152 H HA 0.456 5.005 4.556 -0.011 0.000 0.365 152 H C 0.405 175.731 175.328 -0.003 0.000 1.197 152 H CA -0.013 56.038 56.048 0.005 0.000 1.131 152 H CB 1.900 31.666 29.762 0.007 0.000 1.849 152 H HN 1.058 nan 8.280 nan 0.000 0.555 153 G N 0.548 109.430 108.800 0.137 0.000 2.153 153 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.252 153 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.252 153 G C -0.353 174.567 174.900 0.033 0.000 0.994 153 G CA 0.466 45.607 45.100 0.068 0.000 0.698 153 G HN 0.441 nan 8.290 nan 0.000 0.521 154 V N -0.238 119.696 119.914 0.033 0.000 2.656 154 V HA 0.845 4.958 4.120 -0.011 0.000 0.307 154 V C 0.938 177.060 176.094 0.047 0.000 1.051 154 V CA -0.313 61.997 62.300 0.016 0.000 0.893 154 V CB 1.759 33.572 31.823 -0.018 0.000 0.999 154 V HN 0.729 nan 8.190 nan 0.000 0.426 155 G N 0.096 108.926 108.800 0.050 0.000 2.528 155 G HA2 0.340 4.293 3.960 -0.011 0.000 0.289 155 G HA3 0.340 4.293 3.960 -0.011 0.000 0.289 155 G C 0.567 175.546 174.900 0.132 0.000 1.192 155 G CA -0.013 45.141 45.100 0.090 0.000 0.921 155 G HN 0.882 nan 8.290 nan 0.000 0.512 156 H N 0.431 119.547 119.070 0.076 0.000 2.265 156 H HA -0.153 4.397 4.556 -0.011 0.000 0.293 156 H C 2.546 177.991 175.328 0.195 0.000 1.089 156 H CA 2.529 58.654 56.048 0.128 0.000 1.244 156 H CB 0.101 29.925 29.762 0.105 0.000 1.355 156 H HN 0.262 nan 8.280 nan 0.000 0.485 157 M N -0.513 119.146 119.600 0.099 0.000 2.229 157 M HA -0.010 4.463 4.480 -0.011 0.000 0.264 157 M C 2.643 178.907 176.300 -0.060 0.000 1.063 157 M CA 1.248 56.536 55.300 -0.019 0.000 1.114 157 M CB -1.384 31.249 32.600 0.055 0.000 1.387 157 M HN 0.511 nan 8.290 nan 0.000 0.420 158 G N 0.356 109.160 108.800 0.007 0.000 2.499 158 G HA2 -0.179 3.775 3.960 -0.011 0.000 0.221 158 G HA3 -0.179 3.775 3.960 -0.011 0.000 0.221 158 G C 1.661 176.531 174.900 -0.051 0.000 1.109 158 G CA 0.494 45.600 45.100 0.009 0.000 0.749 158 G HN 0.421 nan 8.290 nan 0.000 0.568 159 L N -0.205 120.959 121.223 -0.098 0.000 2.127 159 L HA -0.057 4.276 4.340 -0.011 0.000 0.211 159 L C 2.690 179.417 176.870 -0.238 0.000 1.089 159 L CA 0.564 55.322 54.840 -0.137 0.000 0.757 159 L CB -0.328 41.682 42.059 -0.082 0.000 0.899 159 L HN 0.208 nan 8.230 nan 0.000 0.434 160 L N -1.745 119.251 121.223 -0.378 0.000 2.362 160 L HA -0.184 4.150 4.340 -0.011 0.000 0.219 160 L C 1.052 177.507 176.870 -0.692 0.000 1.134 160 L CA 1.071 55.541 54.840 -0.617 0.000 0.807 160 L CB -0.230 41.298 42.059 -0.886 0.000 0.927 160 L HN 0.282 nan 8.230 nan 0.000 0.447 161 Y N -2.173 118.021 120.300 -0.176 0.000 2.707 161 Y HA 0.206 4.749 4.550 -0.011 0.000 0.249 161 Y C 1.012 176.577 175.900 -0.558 0.000 1.166 161 Y CA -0.521 57.443 58.100 -0.226 0.000 1.184 161 Y CB 0.582 38.967 38.460 -0.125 0.000 1.240 161 Y HN -0.120 nan 8.280 nan 0.000 0.547 162 S N 0.817 116.241 115.700 -0.461 0.000 2.448 162 S HA 0.088 4.551 4.470 -0.011 0.000 0.279 162 S C 1.461 175.579 174.600 -0.803 0.000 1.195 162 S CA 0.212 58.133 58.200 -0.464 0.000 1.051 162 S CB 0.638 63.677 63.200 -0.268 0.000 0.948 162 S HN 0.482 nan 8.310 nan 0.000 0.493 163 S N 4.114 119.392 115.700 -0.703 0.000 2.419 163 S HA -0.231 4.233 4.470 -0.011 0.000 0.235 163 S C 1.717 176.086 174.600 -0.383 0.000 1.019 163 S CA 1.334 59.152 58.200 -0.638 0.000 0.982 163 S CB -0.541 62.487 63.200 -0.287 0.000 0.789 163 S HN 0.891 nan 8.310 nan 0.000 0.490 164 Q N 0.650 120.279 119.800 -0.286 0.000 2.172 164 Q HA -0.027 4.307 4.340 -0.011 0.000 0.200 164 Q C 1.939 177.832 176.000 -0.179 0.000 0.964 164 Q CA 1.408 57.102 55.803 -0.181 0.000 0.855 164 Q CB -0.158 28.498 28.738 -0.137 0.000 0.918 164 Q HN 0.523 nan 8.270 nan 0.000 0.444 165 V N 0.320 120.100 119.914 -0.223 0.000 2.379 165 V HA -0.220 3.893 4.120 -0.011 0.000 0.245 165 V C 1.947 177.982 176.094 -0.099 0.000 1.044 165 V CA 1.359 63.570 62.300 -0.149 0.000 1.036 165 V CB -0.813 30.923 31.823 -0.145 0.000 0.664 165 V HN 0.415 nan 8.190 nan 0.000 0.453 166 Y N 1.228 121.297 120.300 -0.385 0.000 2.069 166 Y HA -0.263 4.281 4.550 -0.010 0.000 0.278 166 Y C 2.952 178.508 175.900 -0.573 0.000 1.175 166 Y CA 1.468 59.149 58.100 -0.698 0.000 1.134 166 Y CB -1.473 36.189 38.460 -1.330 0.000 0.965 166 Y HN 0.235 nan 8.280 nan 0.000 0.498 167 S N 0.091 115.651 115.700 -0.235 0.000 2.383 167 S HA -0.169 4.295 4.470 -0.011 0.000 0.229 167 S C 2.238 176.851 174.600 0.022 0.000 1.030 167 S CA 1.291 59.481 58.200 -0.017 0.000 1.002 167 S CB -0.608 62.590 63.200 -0.003 0.000 0.829 167 S HN 0.353 nan 8.310 nan 0.000 0.467 168 L N 0.679 121.886 121.223 -0.026 0.000 2.156 168 L HA -0.014 4.320 4.340 -0.011 0.000 0.208 168 L C 2.148 179.018 176.870 0.000 0.000 1.095 168 L CA 0.863 55.695 54.840 -0.014 0.000 0.770 168 L CB -0.487 41.545 42.059 -0.046 0.000 0.914 168 L HN 0.294 nan 8.230 nan 0.000 0.439 169 I N 0.062 120.623 120.570 -0.015 0.000 2.179 169 I HA -0.325 3.839 4.170 -0.011 0.000 0.242 169 I C 2.723 178.814 176.117 -0.043 0.000 1.088 169 I CA 1.360 62.641 61.300 -0.032 0.000 1.357 169 I CB -0.287 37.677 38.000 -0.061 0.000 1.051 169 I HN 0.260 nan 8.210 nan 0.000 0.409 170 K N 1.323 121.722 120.400 -0.001 0.000 2.032 170 K HA -0.250 4.064 4.320 -0.011 0.000 0.209 170 K C 1.943 178.624 176.600 0.134 0.000 1.048 170 K CA 1.832 58.130 56.287 0.018 0.000 0.927 170 K CB -0.092 32.524 32.500 0.194 0.000 0.712 170 K HN 0.320 nan 8.250 nan 0.000 0.441 171 E N -0.560 119.707 120.200 0.112 0.000 2.058 171 E HA -0.179 4.165 4.350 -0.011 0.000 0.194 171 E C 2.050 178.711 176.600 0.102 0.000 0.997 171 E CA 1.245 57.710 56.400 0.110 0.000 0.801 171 E CB -0.282 29.462 29.700 0.072 0.000 0.746 171 E HN 0.595 nan 8.360 nan 0.000 0.450 172 G N 1.314 110.156 108.800 0.070 0.000 2.446 172 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.217 172 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.217 172 G C 1.566 176.519 174.900 0.089 0.000 1.168 172 G CA 0.540 45.677 45.100 0.061 0.000 0.771 172 G HN 0.104 nan 8.290 nan 0.000 0.551 173 L N 0.474 121.762 121.223 0.109 0.000 2.265 173 L HA 0.017 4.350 4.340 -0.011 0.000 0.215 173 L C 1.586 178.647 176.870 0.319 0.000 1.117 173 L CA 0.434 55.398 54.840 0.206 0.000 0.782 173 L CB -0.229 41.949 42.059 0.198 0.000 0.914 173 L HN 0.118 nan 8.230 nan 0.000 0.441 174 N N 0.346 119.223 118.700 0.294 0.000 2.322 174 N HA 0.092 4.826 4.740 -0.011 0.000 0.216 174 N C 1.191 176.789 175.510 0.147 0.000 1.144 174 N CA 0.830 54.034 53.050 0.257 0.000 0.830 174 N CB 0.781 39.426 38.487 0.264 0.000 1.034 174 N HN 0.357 nan 8.380 nan 0.000 0.484 175 G N -0.344 108.528 108.800 0.120 0.000 2.143 175 G HA2 -0.250 3.703 3.960 -0.011 0.000 0.249 175 G HA3 -0.250 3.703 3.960 -0.011 0.000 0.249 175 G C 0.874 175.813 174.900 0.065 0.000 0.981 175 G CA 0.087 45.232 45.100 0.075 0.000 0.665 175 G HN 0.462 nan 8.290 nan 0.000 0.528 176 G N 0.324 109.169 108.800 0.074 0.000 3.234 176 G HA2 0.521 4.474 3.960 -0.011 0.000 0.221 176 G HA3 0.521 4.474 3.960 -0.011 0.000 0.221 176 G C 0.955 175.888 174.900 0.056 0.000 1.229 176 G CA 1.020 46.157 45.100 0.063 0.000 0.909 176 G HN 1.069 nan 8.290 nan 0.000 0.510 177 G N -1.065 107.768 108.800 0.055 0.000 2.509 177 G HA2 0.552 4.506 3.960 -0.011 0.000 0.269 177 G HA3 0.552 4.506 3.960 -0.011 0.000 0.269 177 G C -0.466 174.477 174.900 0.072 0.000 1.416 177 G CA -0.472 44.666 45.100 0.063 0.000 1.052 177 G HN 0.441 nan 8.290 nan 0.000 0.542 178 Q N -1.581 118.280 119.800 0.103 0.000 2.578 178 Q HA 0.371 4.704 4.340 -0.011 0.000 0.284 178 Q C -2.224 173.863 176.000 0.145 0.000 0.960 178 Q CA -0.847 55.015 55.803 0.099 0.000 0.809 178 Q CB 2.037 30.822 28.738 0.078 0.000 1.462 178 Q HN 0.548 nan 8.270 nan 0.000 0.392 179 N N 1.311 120.078 118.700 0.111 0.000 3.151 179 N HA 0.064 4.798 4.740 -0.011 0.000 0.219 179 N C -1.066 174.481 175.510 0.061 0.000 1.434 179 N CA 0.251 53.368 53.050 0.113 0.000 0.767 179 N CB 1.186 39.781 38.487 0.178 0.000 1.564 179 N HN 0.700 nan 8.380 nan 0.000 0.612 180 T N -1.309 113.269 114.554 0.039 0.000 3.312 180 T HA 0.283 4.626 4.350 -0.011 0.000 0.251 180 T C 0.556 175.264 174.700 0.012 0.000 1.012 180 T CA -0.289 61.826 62.100 0.025 0.000 0.925 180 T CB -0.084 68.797 68.868 0.022 0.000 1.049 180 T HN 0.157 nan 8.240 nan 0.000 0.583 181 N N 0.000 118.705 118.700 0.008 0.000 1.763 181 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 181 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 181 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667