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 2awb_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 Q N 1.184 120.973 119.800 -0.019 0.000 2.456 2 Q HA 0.836 5.176 4.340 -0.000 0.000 0.284 2 Q C -1.417 174.534 176.000 -0.082 0.000 1.061 2 Q CA -0.707 55.077 55.803 -0.032 0.000 0.799 2 Q CB 2.998 31.725 28.738 -0.018 0.000 1.445 2 Q HN 1.436 nan 8.270 nan 0.000 0.411 3 V N -1.506 118.356 119.914 -0.085 0.000 3.216 3 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 3 V C 0.437 176.467 176.094 -0.106 0.000 1.286 3 V CA -1.161 61.059 62.300 -0.133 0.000 1.048 3 V CB 1.460 33.162 31.823 -0.202 0.000 1.081 3 V HN 0.924 nan 8.190 nan 0.000 0.442 4 I N 0.335 120.821 120.570 -0.139 0.000 3.363 4 I HA 0.441 4.611 4.170 -0.000 0.000 0.234 4 I C -0.440 175.559 176.117 -0.196 0.000 1.263 4 I CA 0.052 61.237 61.300 -0.191 0.000 0.921 4 I CB 0.030 37.799 38.000 -0.385 0.000 1.614 4 I HN 0.571 nan 8.210 nan 0.000 0.879 5 L N -0.064 121.006 121.223 -0.256 0.000 2.170 5 L HA 0.525 4.865 4.340 -0.000 0.000 0.247 5 L C 0.399 177.132 176.870 -0.229 0.000 1.078 5 L CA -0.520 54.211 54.840 -0.183 0.000 0.936 5 L CB 1.835 43.828 42.059 -0.109 0.000 1.528 5 L HN 0.693 nan 8.230 nan 0.000 0.455 6 L N -0.770 120.364 121.223 -0.148 0.000 4.368 6 L HA 0.210 4.550 4.340 -0.000 0.000 0.430 6 L C -0.980 175.844 176.870 -0.077 0.000 1.098 6 L CA 0.153 54.919 54.840 -0.124 0.000 1.557 6 L CB 1.352 43.341 42.059 -0.115 0.000 1.638 6 L HN 0.554 nan 8.230 nan 0.000 0.622 7 D N -0.825 119.532 120.400 -0.071 0.000 3.309 7 D HA 0.380 5.020 4.640 -0.000 0.000 0.335 7 D C -1.299 174.980 176.300 -0.035 0.000 1.393 7 D CA -0.461 53.510 54.000 -0.049 0.000 0.963 7 D CB 1.507 42.271 40.800 -0.060 0.000 1.431 7 D HN -0.268 nan 8.370 nan 0.000 0.583 8 K N 0.634 121.019 120.400 -0.025 0.000 2.316 8 K HA 0.772 5.092 4.320 -0.000 0.000 0.251 8 K C -1.653 174.941 176.600 -0.011 0.000 0.934 8 K CA -0.732 55.548 56.287 -0.012 0.000 0.802 8 K CB 1.665 34.163 32.500 -0.003 0.000 1.171 8 K HN 0.310 nan 8.250 nan 0.000 0.426 9 V N 0.302 120.216 119.914 0.001 0.000 2.851 9 V HA 0.745 4.865 4.120 -0.000 0.000 0.307 9 V C -0.376 175.734 176.094 0.026 0.000 1.129 9 V CA -1.194 61.115 62.300 0.016 0.000 0.932 9 V CB 1.403 33.235 31.823 0.016 0.000 1.024 9 V HN 0.907 nan 8.190 nan 0.000 0.426 10 A N 4.659 127.501 122.820 0.038 0.000 2.512 10 A HA 0.481 4.801 4.320 -0.000 0.000 0.278 10 A C 0.660 178.263 177.584 0.032 0.000 1.128 10 A CA 1.351 53.408 52.037 0.033 0.000 0.818 10 A CB -1.234 17.789 19.000 0.038 0.000 1.044 10 A HN 2.196 nan 8.150 nan 0.000 0.526 11 N N 1.356 120.071 118.700 0.023 0.000 5.813 11 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 11 N C -1.302 174.217 175.510 0.016 0.000 1.064 11 N CA -0.571 52.492 53.050 0.021 0.000 0.740 11 N CB -0.271 38.232 38.487 0.026 0.000 1.686 11 N HN 0.737 nan 8.380 nan 0.000 0.534 12 L N 1.154 122.385 121.223 0.013 0.000 2.600 12 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 12 L C 0.680 177.555 176.870 0.008 0.000 1.139 12 L CA 0.983 55.830 54.840 0.011 0.000 0.933 12 L CB -0.496 41.569 42.059 0.011 0.000 1.266 12 L HN 0.739 nan 8.230 nan 0.000 0.471 13 G N 3.035 111.838 108.800 0.005 0.000 4.101 13 G HA2 0.198 4.158 3.960 -0.000 0.000 0.262 13 G HA3 0.198 4.158 3.960 -0.000 0.000 0.262 13 G C -0.557 174.339 174.900 -0.006 0.000 1.181 13 G CA -0.345 44.753 45.100 -0.004 0.000 0.640 13 G HN 0.556 nan 8.290 nan 0.000 0.467 14 S N 0.190 115.891 115.700 0.001 0.000 2.632 14 S HA 0.418 4.888 4.470 -0.000 0.000 0.267 14 S C 0.384 174.984 174.600 0.001 0.000 1.276 14 S CA -0.581 57.622 58.200 0.005 0.000 0.998 14 S CB 1.351 64.560 63.200 0.015 0.000 0.953 14 S HN 0.664 nan 8.310 nan 0.000 0.547 15 L N 2.737 123.962 121.223 0.004 0.000 2.700 15 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 15 L C 0.841 177.733 176.870 0.038 0.000 1.176 15 L CA 1.259 56.100 54.840 0.001 0.000 0.961 15 L CB -1.357 40.712 42.059 0.017 0.000 1.249 15 L HN 0.877 nan 8.230 nan 0.000 0.487 16 G N 3.224 112.021 108.800 -0.006 0.000 2.756 16 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.272 16 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.272 16 G C -0.634 174.345 174.900 0.131 0.000 1.128 16 G CA -0.045 45.123 45.100 0.112 0.000 1.145 16 G HN 0.808 nan 8.290 nan 0.000 0.545 17 D N -0.435 119.987 120.400 0.036 0.000 2.947 17 D HA 0.522 5.162 4.640 -0.000 0.000 0.224 17 D C 0.228 176.536 176.300 0.013 0.000 1.230 17 D CA -0.529 53.496 54.000 0.043 0.000 0.871 17 D CB 1.053 41.865 40.800 0.019 0.000 1.671 17 D HN 0.487 nan 8.370 nan 0.000 0.507 18 Q N 0.716 120.534 119.800 0.030 0.000 2.788 18 Q HA 0.654 4.994 4.340 -0.000 0.000 0.285 18 Q C -1.335 174.664 176.000 -0.001 0.000 1.063 18 Q CA -0.608 55.197 55.803 0.004 0.000 0.958 18 Q CB 1.167 29.917 28.738 0.019 0.000 1.211 18 Q HN 0.192 nan 8.270 nan 0.000 0.478 19 V N 2.054 121.964 119.914 -0.006 0.000 3.242 19 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 19 V C -1.207 174.888 176.094 0.001 0.000 1.352 19 V CA -0.619 61.680 62.300 -0.001 0.000 1.052 19 V CB 2.257 34.084 31.823 0.006 0.000 1.101 19 V HN 0.900 nan 8.190 nan 0.000 0.446 20 N N 1.413 120.117 118.700 0.007 0.000 2.650 20 N HA -0.177 4.563 4.740 -0.000 0.000 0.272 20 N C -0.841 174.681 175.510 0.019 0.000 1.058 20 N CA 1.354 54.412 53.050 0.013 0.000 0.765 20 N CB -0.593 37.902 38.487 0.014 0.000 0.902 20 N HN 1.472 nan 8.380 nan 0.000 0.551 21 V N -1.428 118.499 119.914 0.022 0.000 3.103 21 V HA 0.797 4.917 4.120 -0.000 0.000 0.318 21 V C 0.121 176.248 176.094 0.056 0.000 1.114 21 V CA -0.947 61.376 62.300 0.039 0.000 1.020 21 V CB 2.114 33.956 31.823 0.032 0.000 1.085 21 V HN 0.204 nan 8.190 nan 0.000 0.446 22 K N 1.437 121.884 120.400 0.078 0.000 2.185 22 K HA 0.779 5.099 4.320 -0.000 0.000 0.240 22 K C 0.152 176.815 176.600 0.105 0.000 0.983 22 K CA -0.105 56.228 56.287 0.076 0.000 0.873 22 K CB 1.844 34.381 32.500 0.060 0.000 1.118 22 K HN 1.192 nan 8.250 nan 0.000 0.441 23 A N 0.161 123.029 122.820 0.079 0.000 2.536 23 A HA 0.334 4.654 4.320 -0.000 0.000 0.234 23 A C 0.959 178.575 177.584 0.052 0.000 1.076 23 A CA 0.958 53.040 52.037 0.076 0.000 0.769 23 A CB -0.949 18.075 19.000 0.039 0.000 1.020 23 A HN 0.962 nan 8.150 nan 0.000 0.508 24 G N 0.208 109.002 108.800 -0.010 0.000 2.372 24 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.297 24 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.297 24 G C -0.004 174.855 174.900 -0.068 0.000 1.005 24 G CA 0.544 45.571 45.100 -0.120 0.000 1.173 24 G HN 1.987 nan 8.290 nan 0.000 0.511 25 Y N -1.460 118.856 120.300 0.026 0.000 2.854 25 Y HA 0.294 4.844 4.550 -0.000 0.000 0.372 25 Y C 1.472 177.397 175.900 0.042 0.000 1.330 25 Y CA -0.308 57.811 58.100 0.031 0.000 1.765 25 Y CB -0.962 37.509 38.460 0.017 0.000 1.277 25 Y HN 1.707 nan 8.280 nan 0.000 0.498 26 A N 2.905 125.819 122.820 0.156 0.000 5.149 26 A HA -0.517 3.803 4.320 -0.000 0.000 0.344 26 A C 1.833 179.449 177.584 0.052 0.000 1.715 26 A CA 3.393 55.518 52.037 0.147 0.000 0.700 26 A CB -1.716 17.387 19.000 0.171 0.000 1.461 26 A HN 1.343 nan 8.150 nan 0.000 0.399 27 R N -1.598 118.932 120.500 0.050 0.000 4.010 27 R HA -0.262 4.078 4.340 -0.000 0.000 0.409 27 R C 0.223 176.538 176.300 0.024 0.000 1.120 27 R CA 2.102 58.201 56.100 -0.001 0.000 1.244 27 R CB -1.787 28.447 30.300 -0.109 0.000 1.799 27 R HN 1.023 nan 8.270 nan 0.000 0.559 28 N N -1.841 116.903 118.700 0.074 0.000 2.081 28 N HA 0.152 4.892 4.740 -0.000 0.000 0.230 28 N C -0.308 175.345 175.510 0.238 0.000 1.351 28 N CA 0.526 53.635 53.050 0.098 0.000 0.840 28 N CB 0.701 39.217 38.487 0.049 0.000 1.189 28 N HN 0.140 nan 8.380 nan 0.000 0.503 29 F N 0.511 120.463 119.950 0.003 0.000 1.946 29 F HA 0.114 4.641 4.527 -0.000 0.000 0.228 29 F C 0.636 176.447 175.800 0.017 0.000 1.291 29 F CA -0.288 57.718 58.000 0.009 0.000 1.163 29 F CB -0.841 38.164 39.000 0.009 0.000 2.105 29 F HN -0.206 nan 8.300 nan 0.000 0.103 30 L N 1.105 122.264 121.223 -0.107 0.000 2.563 30 L HA -0.017 4.323 4.340 -0.000 0.000 0.230 30 L C 0.678 177.489 176.870 -0.097 0.000 1.162 30 L CA 1.941 56.658 54.840 -0.205 0.000 0.812 30 L CB -1.398 40.644 42.059 -0.029 0.000 0.935 30 L HN 0.175 nan 8.230 nan 0.000 0.451 31 V N -1.532 118.369 119.914 -0.021 0.000 2.840 31 V HA 0.199 4.319 4.120 -0.000 0.000 0.234 31 V C -0.198 175.884 176.094 -0.020 0.000 1.159 31 V CA 0.847 63.150 62.300 0.006 0.000 1.194 31 V CB -0.812 31.065 31.823 0.089 0.000 0.971 31 V HN 0.263 nan 8.190 nan 0.000 0.494 32 P HA -0.053 nan 4.420 nan 0.000 0.211 32 P C 0.339 177.616 177.300 -0.037 0.000 1.191 32 P CA 0.937 64.033 63.100 -0.007 0.000 0.909 32 P CB -0.016 31.697 31.700 0.021 0.000 0.770 33 Q N 0.830 120.601 119.800 -0.048 0.000 2.381 33 Q HA 0.385 4.725 4.340 -0.000 0.000 0.243 33 Q C 0.861 176.738 176.000 -0.205 0.000 1.154 33 Q CA 0.596 56.350 55.803 -0.082 0.000 0.899 33 Q CB -0.222 28.513 28.738 -0.006 0.000 1.396 33 Q HN 0.313 nan 8.270 nan 0.000 0.485 34 G N 3.129 111.844 108.800 -0.143 0.000 2.464 34 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 34 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 34 G C -0.622 174.196 174.900 -0.137 0.000 1.186 34 G CA -0.335 44.667 45.100 -0.163 0.000 1.010 34 G HN 0.582 nan 8.290 nan 0.000 0.585 35 K N 0.382 120.690 120.400 -0.153 0.000 2.185 35 K HA 0.651 4.971 4.320 -0.000 0.000 0.245 35 K C 0.510 177.049 176.600 -0.102 0.000 1.035 35 K CA 0.768 56.984 56.287 -0.119 0.000 0.847 35 K CB 0.086 32.513 32.500 -0.123 0.000 1.056 35 K HN 2.153 nan 8.250 nan 0.000 0.518 36 A N -1.092 121.677 122.820 -0.086 0.000 2.529 36 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 36 A C -0.270 177.269 177.584 -0.074 0.000 1.205 36 A CA -0.456 51.548 52.037 -0.055 0.000 0.671 36 A CB 1.225 20.204 19.000 -0.036 0.000 1.301 36 A HN 0.428 nan 8.150 nan 0.000 0.450 37 V N -1.494 118.391 119.914 -0.049 0.000 3.930 37 V HA 0.209 4.329 4.120 -0.000 0.000 0.172 37 V C -2.115 173.931 176.094 -0.080 0.000 1.399 37 V CA 0.778 63.020 62.300 -0.097 0.000 1.191 37 V CB -0.170 31.566 31.823 -0.145 0.000 1.204 37 V HN 0.698 nan 8.190 nan 0.000 0.584 38 P HA -0.248 nan 4.420 nan 0.000 0.015 38 P C 0.683 177.959 177.300 -0.039 0.000 0.515 38 P CA 1.408 64.505 63.100 -0.005 0.000 1.034 38 P CB -0.875 30.848 31.700 0.039 0.000 1.903 39 A N 1.826 124.587 122.820 -0.098 0.000 1.841 39 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 39 A C 1.413 178.992 177.584 -0.009 0.000 1.199 39 A CA 2.533 54.534 52.037 -0.060 0.000 0.621 39 A CB -1.318 17.623 19.000 -0.099 0.000 0.835 39 A HN 0.673 nan 8.150 nan 0.000 0.445 40 T N -2.108 112.438 114.554 -0.012 0.000 0.541 40 T HA -0.306 4.044 4.350 -0.000 0.000 0.774 40 T C 0.613 175.327 174.700 0.023 0.000 0.992 40 T CA 2.284 64.392 62.100 0.014 0.000 4.077 40 T CB -1.106 67.778 68.868 0.026 0.000 2.303 40 T HN 1.083 nan 8.240 nan 0.000 0.398 41 K N 0.335 120.752 120.400 0.029 0.000 2.276 41 K HA 0.314 4.634 4.320 -0.000 0.000 0.198 41 K C 2.382 179.008 176.600 0.045 0.000 1.052 41 K CA 0.335 56.641 56.287 0.032 0.000 0.984 41 K CB -0.032 32.484 32.500 0.026 0.000 0.836 41 K HN 0.491 nan 8.250 nan 0.000 0.490 42 K N 1.120 121.549 120.400 0.048 0.000 2.211 42 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 42 K C 1.457 178.113 176.600 0.094 0.000 1.052 42 K CA 0.454 56.778 56.287 0.062 0.000 0.973 42 K CB 0.099 32.626 32.500 0.045 0.000 0.766 42 K HN 0.105 nan 8.250 nan 0.000 0.466 43 N N 1.527 120.280 118.700 0.089 0.000 2.396 43 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 43 N C 1.820 177.444 175.510 0.189 0.000 1.028 43 N CA 0.964 54.089 53.050 0.125 0.000 0.893 43 N CB 0.086 38.619 38.487 0.078 0.000 0.967 43 N HN 0.369 nan 8.380 nan 0.000 0.440 44 I N -1.107 119.553 120.570 0.150 0.000 2.852 44 I HA 0.030 4.200 4.170 -0.000 0.000 0.264 44 I C 2.068 178.256 176.117 0.118 0.000 1.179 44 I CA 0.508 61.915 61.300 0.178 0.000 1.480 44 I CB -0.439 37.632 38.000 0.118 0.000 1.111 44 I HN -0.111 nan 8.210 nan 0.000 0.441 45 E N 1.489 121.753 120.200 0.105 0.000 2.219 45 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 45 E C 1.831 178.495 176.600 0.106 0.000 0.998 45 E CA 1.730 58.179 56.400 0.082 0.000 0.818 45 E CB -0.107 29.646 29.700 0.088 0.000 0.741 45 E HN 0.617 nan 8.360 nan 0.000 0.477 46 F N -1.004 118.963 119.950 0.028 0.000 2.480 46 F HA 0.098 4.625 4.527 -0.000 0.000 0.280 46 F C 1.605 177.401 175.800 -0.006 0.000 1.002 46 F CA 0.374 58.383 58.000 0.016 0.000 1.325 46 F CB -0.635 38.391 39.000 0.044 0.000 1.134 46 F HN 0.080 nan 8.300 nan 0.000 0.646 47 F N 1.919 121.877 119.950 0.014 0.000 2.069 47 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 47 F C 2.375 178.081 175.800 -0.157 0.000 1.113 47 F CA 2.180 60.129 58.000 -0.086 0.000 1.214 47 F CB -0.839 38.178 39.000 0.028 0.000 0.978 47 F HN 0.083 nan 8.300 nan 0.000 0.474 48 E N 0.917 120.793 120.200 -0.541 0.000 2.267 48 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 48 E C 2.041 178.347 176.600 -0.490 0.000 0.998 48 E CA 1.139 57.223 56.400 -0.527 0.000 0.830 48 E CB -0.723 28.880 29.700 -0.163 0.000 0.751 48 E HN 0.465 nan 8.360 nan 0.000 0.491 49 A N 0.862 123.404 122.820 -0.463 0.000 2.121 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 49 A C 2.087 179.406 177.584 -0.442 0.000 1.154 49 A CA 1.479 53.278 52.037 -0.397 0.000 0.679 49 A CB -0.595 18.158 19.000 -0.412 0.000 0.795 49 A HN 0.393 nan 8.150 nan 0.000 0.458 50 R N -0.010 120.132 120.500 -0.596 0.000 2.120 50 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 50 R C 2.118 178.224 176.300 -0.323 0.000 1.123 50 R CA 1.500 57.322 56.100 -0.463 0.000 0.975 50 R CB -0.526 29.470 30.300 -0.507 0.000 0.866 50 R HN 0.464 nan 8.270 nan 0.000 0.446 51 R N 0.808 121.100 120.500 -0.346 0.000 2.113 51 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 51 R C 2.331 178.537 176.300 -0.157 0.000 1.129 51 R CA 2.235 58.209 56.100 -0.210 0.000 0.915 51 R CB -0.703 29.486 30.300 -0.184 0.000 0.837 51 R HN 0.372 nan 8.270 nan 0.000 0.430 52 A N 1.026 123.752 122.820 -0.157 0.000 1.859 52 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 52 A C 2.164 179.683 177.584 -0.108 0.000 1.198 52 A CA 1.908 53.875 52.037 -0.117 0.000 0.629 52 A CB -0.945 17.988 19.000 -0.111 0.000 0.830 52 A HN 0.674 nan 8.150 nan 0.000 0.446 53 E N 0.043 120.164 120.200 -0.131 0.000 2.110 53 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 53 E C 2.019 178.567 176.600 -0.086 0.000 0.988 53 E CA 1.181 57.518 56.400 -0.105 0.000 0.804 53 E CB -0.239 29.389 29.700 -0.120 0.000 0.745 53 E HN 0.649 nan 8.360 nan 0.000 0.458 54 L N 0.650 121.814 121.223 -0.098 0.000 2.093 54 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 54 L C 2.673 179.511 176.870 -0.053 0.000 1.085 54 L CA 1.156 55.956 54.840 -0.068 0.000 0.755 54 L CB -0.425 41.593 42.059 -0.069 0.000 0.904 54 L HN 0.185 nan 8.230 nan 0.000 0.435 55 E N 0.147 120.311 120.200 -0.059 0.000 2.267 55 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 55 E C 2.043 178.617 176.600 -0.044 0.000 0.998 55 E CA 0.903 57.275 56.400 -0.047 0.000 0.830 55 E CB 0.151 29.821 29.700 -0.050 0.000 0.751 55 E HN 0.511 nan 8.360 nan 0.000 0.491 56 A N 1.354 124.146 122.820 -0.046 0.000 1.835 56 A HA -0.161 4.159 4.320 -0.000 0.000 0.213 56 A C 1.942 179.502 177.584 -0.039 0.000 1.210 56 A CA 1.399 53.411 52.037 -0.042 0.000 0.605 56 A CB -0.267 18.709 19.000 -0.040 0.000 0.860 56 A HN 0.087 nan 8.150 nan 0.000 0.447 57 K N 0.062 120.441 120.400 -0.035 0.000 2.211 57 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 57 K C 1.436 178.016 176.600 -0.034 0.000 1.047 57 K CA 1.032 57.302 56.287 -0.029 0.000 0.935 57 K CB -0.199 32.289 32.500 -0.020 0.000 0.728 57 K HN 0.279 nan 8.250 nan 0.000 0.452 58 L N -0.050 121.152 121.223 -0.035 0.000 2.446 58 L HA 0.137 4.477 4.340 -0.000 0.000 0.219 58 L C 2.121 178.956 176.870 -0.058 0.000 1.116 58 L CA 1.066 55.885 54.840 -0.036 0.000 0.844 58 L CB -0.991 41.056 42.059 -0.020 0.000 0.970 58 L HN 0.187 nan 8.230 nan 0.000 0.457 59 A N -0.535 122.250 122.820 -0.057 0.000 1.935 59 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 59 A C 2.017 179.549 177.584 -0.086 0.000 1.178 59 A CA 0.572 52.570 52.037 -0.065 0.000 0.640 59 A CB -0.072 18.898 19.000 -0.049 0.000 0.825 59 A HN 0.236 nan 8.150 nan 0.000 0.447 60 E N 0.436 120.591 120.200 -0.075 0.000 2.097 60 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 60 E C 2.217 178.748 176.600 -0.114 0.000 1.000 60 E CA 1.800 58.155 56.400 -0.075 0.000 0.804 60 E CB -1.234 28.434 29.700 -0.053 0.000 0.740 60 E HN 0.648 nan 8.360 nan 0.000 0.454 61 V N -1.292 118.528 119.914 -0.158 0.000 2.688 61 V HA -0.135 3.985 4.120 -0.000 0.000 0.256 61 V C 2.026 177.863 176.094 -0.430 0.000 1.084 61 V CA 1.441 63.580 62.300 -0.269 0.000 1.103 61 V CB -0.596 31.040 31.823 -0.311 0.000 0.688 61 V HN 0.128 nan 8.190 nan 0.000 0.480 62 L N -0.808 120.227 121.223 -0.314 0.000 2.766 62 L HA 0.532 4.872 4.340 -0.000 0.000 0.242 62 L C 2.188 178.987 176.870 -0.119 0.000 1.136 62 L CA 0.578 55.276 54.840 -0.238 0.000 0.933 62 L CB 0.211 42.174 42.059 -0.159 0.000 1.241 62 L HN 0.352 nan 8.230 nan 0.000 0.522 63 A N -0.137 122.620 122.820 -0.105 0.000 1.997 63 A HA 0.277 4.597 4.320 -0.000 0.000 0.214 63 A C 2.270 179.821 177.584 -0.055 0.000 1.458 63 A CA 0.926 52.923 52.037 -0.066 0.000 0.692 63 A CB -0.559 18.408 19.000 -0.056 0.000 1.145 63 A HN 0.205 nan 8.150 nan 0.000 0.515 64 A N -0.290 122.499 122.820 -0.052 0.000 1.897 64 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 64 A C 2.257 179.822 177.584 -0.031 0.000 1.181 64 A CA 1.964 53.979 52.037 -0.035 0.000 0.620 64 A CB -0.767 18.216 19.000 -0.027 0.000 0.821 64 A HN 1.107 nan 8.150 nan 0.000 0.443 65 A N -0.761 122.035 122.820 -0.041 0.000 2.238 65 A HA 0.106 4.426 4.320 -0.000 0.000 0.210 65 A C 1.684 179.252 177.584 -0.026 0.000 1.179 65 A CA 0.966 52.991 52.037 -0.019 0.000 0.827 65 A CB -0.516 18.484 19.000 -0.000 0.000 0.856 65 A HN 0.524 nan 8.150 nan 0.000 0.488 66 N N 1.513 120.182 118.700 -0.051 0.000 2.006 66 N HA -0.117 4.623 4.740 -0.000 0.000 0.196 66 N C 1.547 177.014 175.510 -0.071 0.000 1.070 66 N CA 2.302 55.322 53.050 -0.050 0.000 0.859 66 N CB -0.391 38.064 38.487 -0.053 0.000 1.060 66 N HN 0.284 nan 8.380 nan 0.000 0.424 67 A N 0.016 122.798 122.820 -0.063 0.000 2.259 67 A HA 0.090 4.410 4.320 -0.000 0.000 0.208 67 A C 1.709 179.265 177.584 -0.047 0.000 1.201 67 A CA 0.019 52.016 52.037 -0.067 0.000 0.824 67 A CB -0.389 18.581 19.000 -0.051 0.000 0.838 67 A HN 0.222 nan 8.150 nan 0.000 0.485 68 R N -0.053 120.427 120.500 -0.033 0.000 2.371 68 R HA -0.152 4.188 4.340 -0.000 0.000 0.226 68 R C 1.953 178.253 176.300 0.000 0.000 1.132 68 R CA 0.946 57.040 56.100 -0.010 0.000 1.027 68 R CB -0.730 29.574 30.300 0.007 0.000 0.848 68 R HN 0.580 nan 8.270 nan 0.000 0.479 69 A N 1.446 124.254 122.820 -0.020 0.000 1.903 69 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 69 A C 1.928 179.517 177.584 0.009 0.000 1.191 69 A CA 2.106 54.139 52.037 -0.007 0.000 0.638 69 A CB -0.385 18.586 19.000 -0.049 0.000 0.823 69 A HN 0.501 nan 8.150 nan 0.000 0.451 70 E N 0.613 120.812 120.200 -0.003 0.000 2.065 70 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 70 E C 1.555 178.161 176.600 0.010 0.000 1.016 70 E CA 1.833 58.234 56.400 0.003 0.000 0.818 70 E CB -0.605 29.093 29.700 -0.004 0.000 0.749 70 E HN 0.596 nan 8.360 nan 0.000 0.453 71 K N -0.146 120.260 120.400 0.009 0.000 2.589 71 K HA 0.035 4.355 4.320 -0.000 0.000 0.195 71 K C 0.761 177.372 176.600 0.017 0.000 1.040 71 K CA 0.971 57.265 56.287 0.011 0.000 0.950 71 K CB 0.012 32.518 32.500 0.010 0.000 0.781 71 K HN 0.328 nan 8.250 nan 0.000 0.486 72 I N -2.231 118.354 120.570 0.026 0.000 4.665 72 I HA 0.026 4.196 4.170 -0.000 0.000 0.360 72 I C 0.559 176.700 176.117 0.040 0.000 1.259 72 I CA -0.083 61.237 61.300 0.033 0.000 1.301 72 I CB 0.618 38.651 38.000 0.056 0.000 1.746 72 I HN -0.010 nan 8.210 nan 0.000 0.598 73 N N 1.010 119.731 118.700 0.034 0.000 2.118 73 N HA 0.249 4.989 4.740 -0.000 0.000 0.226 73 N C 1.387 176.911 175.510 0.023 0.000 1.305 73 N CA 0.749 53.820 53.050 0.034 0.000 0.890 73 N CB 0.579 39.089 38.487 0.038 0.000 1.118 73 N HN 0.151 nan 8.380 nan 0.000 0.511 74 A N 0.523 123.353 122.820 0.017 0.000 1.969 74 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 74 A C 0.762 178.353 177.584 0.012 0.000 1.169 74 A CA 0.533 52.577 52.037 0.011 0.000 0.635 74 A CB -0.728 18.277 19.000 0.008 0.000 0.810 74 A HN 0.372 nan 8.150 nan 0.000 0.445 75 L N -2.124 119.108 121.223 0.014 0.000 2.436 75 L HA 0.334 4.674 4.340 -0.000 0.000 0.265 75 L C 0.836 177.717 176.870 0.017 0.000 1.168 75 L CA -0.405 54.444 54.840 0.014 0.000 0.815 75 L CB 0.184 42.251 42.059 0.014 0.000 1.109 75 L HN 0.174 nan 8.230 nan 0.000 0.462 76 E N 0.026 120.235 120.200 0.016 0.000 2.208 76 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 76 E C -0.176 176.437 176.600 0.021 0.000 0.988 76 E CA 1.334 57.744 56.400 0.017 0.000 0.828 76 E CB 0.296 30.003 29.700 0.013 0.000 0.763 76 E HN 0.945 nan 8.360 nan 0.000 0.478 77 T N -3.359 111.208 114.554 0.021 0.000 2.722 77 T HA 0.403 4.753 4.350 -0.000 0.000 0.314 77 T C -0.724 173.989 174.700 0.022 0.000 1.675 77 T CA -1.028 61.087 62.100 0.025 0.000 1.003 77 T CB 1.331 70.214 68.868 0.025 0.000 1.602 77 T HN -0.184 nan 8.240 nan 0.000 0.496 78 V N 0.483 120.412 119.914 0.025 0.000 2.881 78 V HA 0.879 4.999 4.120 -0.000 0.000 0.316 78 V C -0.196 175.911 176.094 0.021 0.000 1.070 78 V CA -0.713 61.598 62.300 0.018 0.000 0.976 78 V CB 2.038 33.869 31.823 0.013 0.000 1.038 78 V HN 1.176 nan 8.190 nan 0.000 0.446 79 T N 3.341 117.904 114.554 0.016 0.000 2.991 79 T HA 0.705 5.055 4.350 -0.000 0.000 0.303 79 T C -0.974 173.735 174.700 0.015 0.000 1.015 79 T CA -0.151 61.961 62.100 0.019 0.000 1.007 79 T CB 1.210 70.088 68.868 0.018 0.000 1.034 79 T HN 0.338 nan 8.240 nan 0.000 0.446 80 I N 2.284 122.864 120.570 0.017 0.000 2.740 80 I HA 0.826 4.996 4.170 -0.000 0.000 0.303 80 I C 0.229 176.358 176.117 0.019 0.000 1.044 80 I CA -0.771 60.538 61.300 0.013 0.000 1.064 80 I CB 1.852 39.856 38.000 0.008 0.000 1.249 80 I HN 0.751 nan 8.210 nan 0.000 0.433 81 A N 2.656 125.487 122.820 0.018 0.000 2.288 81 A HA 0.984 5.304 4.320 -0.000 0.000 0.328 81 A C -0.088 177.513 177.584 0.029 0.000 1.123 81 A CA -0.113 51.938 52.037 0.024 0.000 0.861 81 A CB 1.494 20.506 19.000 0.021 0.000 1.272 81 A HN 0.688 nan 8.150 nan 0.000 0.490 82 S N -1.118 114.606 115.700 0.040 0.000 4.150 82 S HA 0.503 4.973 4.470 -0.000 0.000 0.275 82 S C -1.489 173.161 174.600 0.084 0.000 1.004 82 S CA -0.376 57.858 58.200 0.056 0.000 1.234 82 S CB 0.313 63.550 63.200 0.061 0.000 1.818 82 S HN 0.631 nan 8.310 nan 0.000 0.499 83 K N -0.010 120.475 120.400 0.141 0.000 2.498 83 K HA 0.908 5.228 4.320 -0.000 0.000 0.254 83 K C -0.585 176.180 176.600 0.275 0.000 0.933 83 K CA -0.045 56.385 56.287 0.238 0.000 0.806 83 K CB 1.985 34.652 32.500 0.278 0.000 1.301 83 K HN 0.686 nan 8.250 nan 0.000 0.432 84 A N 0.079 123.024 122.820 0.209 0.000 4.015 84 A HA 0.898 5.218 4.320 -0.000 0.000 0.233 84 A C 0.247 177.778 177.584 -0.089 0.000 0.909 84 A CA 0.220 52.224 52.037 -0.055 0.000 0.683 84 A CB 0.620 19.598 19.000 -0.037 0.000 1.540 84 A HN 0.762 nan 8.150 nan 0.000 0.809 85 G N -1.533 107.195 108.800 -0.120 0.000 4.204 85 G HA2 0.126 4.086 3.960 -0.000 0.000 0.198 85 G HA3 0.126 4.086 3.960 -0.000 0.000 0.198 85 G C -0.068 174.794 174.900 -0.064 0.000 0.964 85 G CA 0.762 45.824 45.100 -0.063 0.000 0.914 85 G HN 0.574 nan 8.290 nan 0.000 0.317 86 D N 1.191 121.526 120.400 -0.109 0.000 2.233 86 D HA 0.136 4.776 4.640 -0.000 0.000 0.281 86 D C 0.598 176.868 176.300 -0.050 0.000 1.175 86 D CA -0.123 53.834 54.000 -0.071 0.000 1.034 86 D CB 0.117 40.866 40.800 -0.085 0.000 1.133 86 D HN 0.330 nan 8.370 nan 0.000 0.519 87 E N -0.207 119.969 120.200 -0.041 0.000 2.428 87 E HA 0.233 4.583 4.350 -0.000 0.000 0.199 87 E C 0.227 176.811 176.600 -0.026 0.000 1.172 87 E CA -0.012 56.372 56.400 -0.027 0.000 0.941 87 E CB -0.401 29.286 29.700 -0.021 0.000 1.001 87 E HN 0.617 nan 8.360 nan 0.000 0.501 88 G N 1.735 110.511 108.800 -0.041 0.000 2.455 88 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.169 88 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.169 88 G C -0.552 174.317 174.900 -0.052 0.000 1.074 88 G CA -0.793 44.286 45.100 -0.034 0.000 0.796 88 G HN -0.012 nan 8.290 nan 0.000 0.489 89 K N 0.157 120.490 120.400 -0.113 0.000 2.234 89 K HA 0.665 4.985 4.320 -0.000 0.000 0.277 89 K C 0.270 176.735 176.600 -0.225 0.000 1.038 89 K CA -0.691 55.508 56.287 -0.147 0.000 0.888 89 K CB 1.272 33.666 32.500 -0.176 0.000 1.091 89 K HN 0.159 nan 8.250 nan 0.000 0.467 90 L N 5.133 126.283 121.223 -0.123 0.000 2.315 90 L HA 0.219 4.559 4.340 -0.000 0.000 0.283 90 L C 0.541 177.373 176.870 -0.063 0.000 1.089 90 L CA 0.371 55.172 54.840 -0.064 0.000 0.833 90 L CB -0.158 41.909 42.059 0.013 0.000 1.170 90 L HN 0.613 nan 8.230 nan 0.000 0.442 91 F N 2.426 122.376 119.950 -0.000 0.000 2.070 91 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 91 F C 2.044 177.842 175.800 -0.004 0.000 1.189 91 F CA 2.084 60.083 58.000 -0.001 0.000 1.223 91 F CB -1.234 37.765 39.000 -0.001 0.000 0.939 91 F HN 0.617 nan 8.300 nan 0.000 0.531 92 G N -1.487 107.451 108.800 0.230 0.000 2.632 92 G HA2 0.293 4.253 3.960 -0.000 0.000 0.183 92 G HA3 0.293 4.253 3.960 -0.000 0.000 0.183 92 G C -0.514 174.424 174.900 0.063 0.000 1.592 92 G CA 0.863 46.029 45.100 0.109 0.000 0.880 92 G HN 0.741 nan 8.290 nan 0.000 0.399 93 S N -1.908 113.818 115.700 0.043 0.000 2.604 93 S HA 0.443 4.913 4.470 -0.000 0.000 0.296 93 S C -1.621 172.981 174.600 0.003 0.000 1.097 93 S CA -0.803 57.404 58.200 0.012 0.000 0.883 93 S CB 1.217 64.415 63.200 -0.004 0.000 1.081 93 S HN 0.377 nan 8.310 nan 0.000 0.448 94 I N 2.653 123.216 120.570 -0.011 0.000 2.404 94 I HA 0.904 5.074 4.170 -0.000 0.000 0.293 94 I C 0.897 176.992 176.117 -0.036 0.000 0.992 94 I CA 0.641 61.932 61.300 -0.015 0.000 1.149 94 I CB 1.440 39.436 38.000 -0.006 0.000 1.315 94 I HN 1.171 nan 8.210 nan 0.000 0.446 95 G N 2.310 111.092 108.800 -0.031 0.000 3.319 95 G HA2 0.134 4.094 3.960 -0.000 0.000 0.158 95 G HA3 0.134 4.094 3.960 -0.000 0.000 0.158 95 G C 0.699 175.579 174.900 -0.033 0.000 1.205 95 G CA 0.539 45.616 45.100 -0.038 0.000 1.252 95 G HN 0.491 nan 8.290 nan 0.000 0.668 96 T N 1.161 115.698 114.554 -0.028 0.000 2.544 96 T HA -0.246 4.104 4.350 -0.000 0.000 0.264 96 T C 2.360 177.035 174.700 -0.042 0.000 1.096 96 T CA 2.767 64.846 62.100 -0.036 0.000 1.181 96 T CB -0.573 68.283 68.868 -0.020 0.000 0.864 96 T HN 0.475 nan 8.240 nan 0.000 0.415 97 R N 1.329 121.812 120.500 -0.028 0.000 2.261 97 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 97 R C 1.671 177.954 176.300 -0.028 0.000 1.141 97 R CA 1.893 57.977 56.100 -0.026 0.000 1.001 97 R CB -0.780 29.511 30.300 -0.016 0.000 0.866 97 R HN 0.610 nan 8.270 nan 0.000 0.468 98 D N 1.391 121.774 120.400 -0.028 0.000 2.584 98 D HA 0.012 4.652 4.640 -0.000 0.000 0.254 98 D C 2.058 178.338 176.300 -0.033 0.000 1.085 98 D CA 0.703 54.688 54.000 -0.025 0.000 0.971 98 D CB -0.277 40.513 40.800 -0.018 0.000 1.103 98 D HN 0.225 nan 8.370 nan 0.000 0.453 99 I N 0.140 120.687 120.570 -0.038 0.000 2.185 99 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 99 I C 2.299 178.377 176.117 -0.066 0.000 1.088 99 I CA 1.653 62.926 61.300 -0.044 0.000 1.347 99 I CB -0.628 37.344 38.000 -0.046 0.000 1.041 99 I HN -0.029 nan 8.210 nan 0.000 0.415 100 A N 1.880 124.649 122.820 -0.085 0.000 1.841 100 A HA -0.320 4.000 4.320 -0.000 0.000 0.216 100 A C 2.292 179.832 177.584 -0.074 0.000 1.199 100 A CA 2.311 54.283 52.037 -0.109 0.000 0.621 100 A CB -1.240 17.691 19.000 -0.114 0.000 0.835 100 A HN 0.716 nan 8.150 nan 0.000 0.445 101 D N 0.292 120.661 120.400 -0.053 0.000 2.116 101 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 101 D C 2.029 178.310 176.300 -0.033 0.000 0.998 101 D CA 1.986 55.964 54.000 -0.037 0.000 0.836 101 D CB -0.286 40.498 40.800 -0.027 0.000 0.951 101 D HN 0.339 nan 8.370 nan 0.000 0.449 102 A N 1.105 123.906 122.820 -0.031 0.000 1.842 102 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 102 A C 2.676 180.244 177.584 -0.026 0.000 1.206 102 A CA 2.305 54.328 52.037 -0.023 0.000 0.630 102 A CB -1.387 17.601 19.000 -0.019 0.000 0.839 102 A HN 0.259 nan 8.150 nan 0.000 0.447 103 V N -0.139 119.754 119.914 -0.035 0.000 2.688 103 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 103 V C 2.454 178.526 176.094 -0.037 0.000 1.084 103 V CA 2.868 65.147 62.300 -0.035 0.000 1.103 103 V CB -0.938 30.856 31.823 -0.049 0.000 0.688 103 V HN 0.683 nan 8.190 nan 0.000 0.480 104 T N 0.376 114.904 114.554 -0.043 0.000 2.737 104 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 104 T C 1.992 176.677 174.700 -0.024 0.000 1.038 104 T CA 1.539 63.616 62.100 -0.037 0.000 1.144 104 T CB -0.447 68.397 68.868 -0.040 0.000 0.866 104 T HN 0.675 nan 8.240 nan 0.000 0.434 105 A N 1.185 123.992 122.820 -0.021 0.000 2.024 105 A HA 0.133 4.453 4.320 -0.000 0.000 0.220 105 A C 2.506 180.083 177.584 -0.012 0.000 1.164 105 A CA 1.792 53.821 52.037 -0.014 0.000 0.643 105 A CB -0.817 18.176 19.000 -0.013 0.000 0.806 105 A HN 0.510 nan 8.150 nan 0.000 0.451 106 A N -1.808 121.003 122.820 -0.014 0.000 1.970 106 A HA 0.398 4.718 4.320 -0.000 0.000 0.216 106 A C 1.597 179.175 177.584 -0.009 0.000 1.170 106 A CA 1.543 53.573 52.037 -0.010 0.000 0.645 106 A CB -0.441 18.553 19.000 -0.010 0.000 0.816 106 A HN 1.786 nan 8.150 nan 0.000 0.447 107 G N -1.983 106.809 108.800 -0.013 0.000 2.325 107 G HA2 0.226 4.186 3.960 -0.000 0.000 0.214 107 G HA3 0.226 4.186 3.960 -0.000 0.000 0.214 107 G C -0.519 174.374 174.900 -0.012 0.000 1.087 107 G CA -0.109 44.986 45.100 -0.010 0.000 0.811 107 G HN 0.941 nan 8.290 nan 0.000 0.486 108 V N 0.277 120.177 119.914 -0.023 0.000 2.675 108 V HA 0.327 4.447 4.120 -0.000 0.000 0.266 108 V C 0.421 176.483 176.094 -0.054 0.000 0.974 108 V CA -0.321 61.959 62.300 -0.034 0.000 0.890 108 V CB 1.479 33.274 31.823 -0.047 0.000 1.055 108 V HN 0.429 nan 8.190 nan 0.000 0.477 109 E N 2.941 123.118 120.200 -0.038 0.000 2.322 109 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 109 E C 0.507 177.067 176.600 -0.066 0.000 1.198 109 E CA 0.058 56.432 56.400 -0.042 0.000 1.132 109 E CB 0.349 30.038 29.700 -0.018 0.000 1.213 109 E HN 0.609 nan 8.360 nan 0.000 0.450 110 V N 0.777 120.614 119.914 -0.127 0.000 2.752 110 V HA 0.107 4.227 4.120 -0.000 0.000 0.306 110 V C 0.155 176.112 176.094 -0.229 0.000 1.099 110 V CA 0.668 62.813 62.300 -0.258 0.000 1.240 110 V CB 0.172 31.671 31.823 -0.539 0.000 0.887 110 V HN 0.427 nan 8.190 nan 0.000 0.499 111 A N 5.427 128.157 122.820 -0.150 0.000 2.320 111 A HA 0.772 5.091 4.320 -0.000 0.000 0.334 111 A C 0.273 177.854 177.584 -0.005 0.000 1.147 111 A CA -0.648 51.367 52.037 -0.036 0.000 0.820 111 A CB 1.115 20.154 19.000 0.065 0.000 1.218 111 A HN 1.067 nan 8.150 nan 0.000 0.482 112 K N 1.046 121.463 120.400 0.028 0.000 3.225 112 K HA 0.134 4.454 4.320 -0.000 0.000 0.282 112 K C 0.661 177.356 176.600 0.158 0.000 1.060 112 K CA 0.632 56.968 56.287 0.081 0.000 1.186 112 K CB -0.813 31.708 32.500 0.034 0.000 1.214 112 K HN 0.518 nan 8.250 nan 0.000 0.428 113 S N 0.672 116.528 115.700 0.260 0.000 2.582 113 S HA -0.013 4.457 4.470 -0.000 0.000 0.159 113 S C 1.374 176.064 174.600 0.151 0.000 0.918 113 S CA -0.412 57.898 58.200 0.184 0.000 1.287 113 S CB -0.503 62.794 63.200 0.161 0.000 0.667 113 S HN 0.365 nan 8.310 nan 0.000 0.462 114 E N 1.444 121.677 120.200 0.055 0.000 2.492 114 E HA -0.005 4.345 4.350 -0.000 0.000 0.204 114 E C 0.496 177.018 176.600 -0.131 0.000 1.073 114 E CA 0.299 56.632 56.400 -0.112 0.000 0.887 114 E CB -0.588 28.954 29.700 -0.263 0.000 0.813 114 E HN 0.323 nan 8.360 nan 0.000 0.562 115 V N 2.219 122.202 119.914 0.114 0.000 2.584 115 V HA -0.146 3.974 4.120 -0.000 0.000 0.303 115 V C 1.420 177.576 176.094 0.103 0.000 1.035 115 V CA 0.626 63.091 62.300 0.275 0.000 1.172 115 V CB 0.851 32.968 31.823 0.489 0.000 0.896 115 V HN 0.202 nan 8.190 nan 0.000 0.486 116 R N 4.463 125.001 120.500 0.063 0.000 2.285 116 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 116 R C 0.946 177.271 176.300 0.042 0.000 1.068 116 R CA 0.231 56.346 56.100 0.024 0.000 1.004 116 R CB -0.176 30.125 30.300 0.001 0.000 0.873 116 R HN 0.719 nan 8.270 nan 0.000 0.467 117 L N 2.995 124.262 121.223 0.072 0.000 2.908 117 L HA -0.061 4.279 4.340 -0.000 0.000 0.288 117 L C -1.911 174.980 176.870 0.034 0.000 1.067 117 L CA 0.016 54.889 54.840 0.056 0.000 1.021 117 L CB 0.764 42.857 42.059 0.056 0.000 1.453 117 L HN 0.075 nan 8.230 nan 0.000 0.448 118 P HA 0.047 nan 4.420 nan 0.000 0.242 118 P C -0.929 176.380 177.300 0.015 0.000 1.197 118 P CA 0.509 63.621 63.100 0.020 0.000 0.765 118 P CB 0.172 31.886 31.700 0.022 0.000 0.936 119 N N -2.387 116.319 118.700 0.009 0.000 3.340 119 N HA 0.252 4.992 4.740 -0.000 0.000 0.234 119 N C -0.695 174.799 175.510 -0.028 0.000 1.196 119 N CA -0.625 52.422 53.050 -0.005 0.000 0.958 119 N CB -0.065 38.422 38.487 -0.001 0.000 1.608 119 N HN -0.167 nan 8.380 nan 0.000 0.515 120 G N 1.633 110.415 108.800 -0.029 0.000 2.469 120 G HA2 0.381 4.341 3.960 -0.000 0.000 0.293 120 G HA3 0.381 4.341 3.960 -0.000 0.000 0.293 120 G C 0.910 175.757 174.900 -0.089 0.000 0.982 120 G CA 0.184 45.256 45.100 -0.046 0.000 1.401 120 G HN 0.816 nan 8.290 nan 0.000 0.453 121 V N 2.837 122.655 119.914 -0.160 0.000 4.057 121 V HA 0.395 4.515 4.120 -0.000 0.000 0.264 121 V C 1.833 177.768 176.094 -0.265 0.000 0.923 121 V CA -0.255 61.848 62.300 -0.327 0.000 0.799 121 V CB -0.076 31.328 31.823 -0.698 0.000 1.166 121 V HN 0.694 nan 8.190 nan 0.000 0.375 122 L N -2.286 118.709 121.223 -0.379 0.000 5.174 122 L HA -0.232 4.108 4.340 -0.000 0.000 0.420 122 L C 2.197 179.031 176.870 -0.060 0.000 0.973 122 L CA 1.821 56.578 54.840 -0.140 0.000 1.381 122 L CB -1.510 40.504 42.059 -0.075 0.000 1.819 122 L HN 1.039 nan 8.230 nan 0.000 0.645 123 R N 0.595 121.049 120.500 -0.076 0.000 2.127 123 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 123 R C 0.979 177.278 176.300 -0.002 0.000 1.134 123 R CA 1.819 57.900 56.100 -0.033 0.000 0.975 123 R CB 0.098 30.380 30.300 -0.030 0.000 0.865 123 R HN 0.480 nan 8.270 nan 0.000 0.447 124 T N 0.029 114.622 114.554 0.065 0.000 2.797 124 T HA 0.239 4.589 4.350 -0.000 0.000 0.279 124 T C -0.201 174.576 174.700 0.128 0.000 0.991 124 T CA -0.640 61.517 62.100 0.096 0.000 0.979 124 T CB 1.581 70.534 68.868 0.141 0.000 0.943 124 T HN 0.263 nan 8.240 nan 0.000 0.444 125 T N 1.837 116.430 114.554 0.065 0.000 2.913 125 T HA 0.671 5.021 4.350 -0.000 0.000 0.297 125 T C 0.938 175.675 174.700 0.062 0.000 1.029 125 T CA 0.191 62.330 62.100 0.064 0.000 1.104 125 T CB 0.640 69.527 68.868 0.032 0.000 0.964 125 T HN 1.660 nan 8.240 nan 0.000 0.532 126 G N 1.545 110.385 108.800 0.067 0.000 2.280 126 G HA2 0.203 4.163 3.960 -0.000 0.000 0.277 126 G HA3 0.203 4.163 3.960 -0.000 0.000 0.277 126 G C -0.775 174.152 174.900 0.046 0.000 1.288 126 G CA -0.297 44.820 45.100 0.030 0.000 1.075 126 G HN 1.064 nan 8.290 nan 0.000 0.480 127 E N 0.237 120.421 120.200 -0.027 0.000 2.342 127 E HA 0.616 4.966 4.350 -0.000 0.000 0.257 127 E C -0.812 175.720 176.600 -0.115 0.000 1.150 127 E CA -0.216 56.171 56.400 -0.022 0.000 0.926 127 E CB 1.456 31.133 29.700 -0.038 0.000 1.074 127 E HN 0.717 nan 8.360 nan 0.000 0.449 128 H N -0.485 118.593 119.070 0.013 0.000 3.298 128 H HA 0.117 4.673 4.556 -0.000 0.000 0.328 128 H C -1.436 173.906 175.328 0.022 0.000 1.278 128 H CA -0.587 55.470 56.048 0.015 0.000 1.609 128 H CB 0.741 30.511 29.762 0.014 0.000 2.082 128 H HN 0.506 nan 8.280 nan 0.000 0.465 129 E N 2.312 122.572 120.200 0.099 0.000 2.161 129 E HA 0.278 4.628 4.350 -0.000 0.000 0.263 129 E C -0.556 176.108 176.600 0.105 0.000 1.185 129 E CA -0.330 56.120 56.400 0.085 0.000 0.938 129 E CB 0.586 30.318 29.700 0.052 0.000 1.023 129 E HN 0.096 nan 8.360 nan 0.000 0.433 130 V N 3.388 123.367 119.914 0.108 0.000 2.313 130 V HA 0.219 4.339 4.120 -0.000 0.000 0.278 130 V C 0.033 176.204 176.094 0.130 0.000 1.017 130 V CA -0.760 61.606 62.300 0.110 0.000 0.823 130 V CB 1.346 33.227 31.823 0.097 0.000 1.010 130 V HN 0.706 nan 8.190 nan 0.000 0.443 131 S N 4.960 120.736 115.700 0.127 0.000 2.537 131 S HA 0.696 5.166 4.470 -0.000 0.000 0.275 131 S C -0.920 173.803 174.600 0.206 0.000 1.272 131 S CA -0.259 58.032 58.200 0.151 0.000 1.050 131 S CB 0.505 63.769 63.200 0.107 0.000 0.961 131 S HN 0.509 nan 8.310 nan 0.000 0.496 132 F N 3.361 123.364 119.950 0.088 0.000 2.577 132 F HA 0.598 5.125 4.527 -0.000 0.000 0.318 132 F C -0.955 174.916 175.800 0.118 0.000 1.065 132 F CA -0.685 57.363 58.000 0.080 0.000 0.929 132 F CB 1.842 40.876 39.000 0.057 0.000 1.237 132 F HN 0.659 nan 8.300 nan 0.000 0.468 133 Q N 3.119 122.135 119.800 -1.307 0.000 2.331 133 Q HA 0.585 4.925 4.340 -0.000 0.000 0.272 133 Q C -1.515 173.947 176.000 -0.897 0.000 1.062 133 Q CA -0.979 54.397 55.803 -0.712 0.000 0.806 133 Q CB 2.485 31.067 28.738 -0.261 0.000 1.312 133 Q HN 0.468 nan 8.270 nan 0.000 0.431 134 V N -0.166 119.594 119.914 -0.256 0.000 2.922 134 V HA 0.054 4.174 4.120 -0.000 0.000 0.242 134 V C 0.119 176.250 176.094 0.062 0.000 1.094 134 V CA 1.291 63.594 62.300 0.005 0.000 1.106 134 V CB 0.017 31.936 31.823 0.159 0.000 0.799 134 V HN 0.887 nan 8.190 nan 0.000 0.474 135 H N -1.460 117.585 119.070 -0.041 0.000 2.771 135 H HA 0.452 5.008 4.556 -0.000 0.000 0.367 135 H C 1.232 176.562 175.328 0.004 0.000 1.172 135 H CA 0.103 56.144 56.048 -0.013 0.000 1.186 135 H CB 1.821 31.580 29.762 -0.005 0.000 1.790 135 H HN -0.086 nan 8.280 nan 0.000 0.556 136 S N 1.100 116.214 115.700 -0.977 0.000 2.414 136 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 136 S C 1.409 175.747 174.600 -0.437 0.000 1.041 136 S CA 2.053 59.857 58.200 -0.659 0.000 1.114 136 S CB -0.356 62.485 63.200 -0.598 0.000 1.064 136 S HN 0.766 nan 8.310 nan 0.000 0.420 137 E N 0.490 120.362 120.200 -0.547 0.000 2.409 137 E HA 0.057 4.407 4.350 -0.000 0.000 0.198 137 E C 0.010 176.691 176.600 0.135 0.000 1.024 137 E CA 0.076 56.487 56.400 0.017 0.000 0.861 137 E CB -0.035 29.753 29.700 0.147 0.000 0.788 137 E HN 0.194 nan 8.360 nan 0.000 0.521 138 V N 1.213 121.191 119.914 0.107 0.000 2.644 138 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 138 V C -0.329 175.818 176.094 0.089 0.000 1.053 138 V CA -0.390 61.915 62.300 0.007 0.000 0.987 138 V CB 0.454 32.337 31.823 0.100 0.000 1.006 138 V HN 0.214 nan 8.190 nan 0.000 0.472 139 F N 1.074 121.000 119.950 -0.041 0.000 2.843 139 F HA 0.796 5.323 4.527 -0.000 0.000 0.323 139 F C -0.817 174.978 175.800 -0.009 0.000 1.142 139 F CA -0.882 57.075 58.000 -0.073 0.000 0.925 139 F CB 0.795 39.741 39.000 -0.090 0.000 1.277 139 F HN 0.767 nan 8.300 nan 0.000 0.446 140 A N 1.816 124.762 122.820 0.210 0.000 2.540 140 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 140 A C -1.833 175.863 177.584 0.186 0.000 1.056 140 A CA -1.067 51.057 52.037 0.145 0.000 0.700 140 A CB 1.792 20.838 19.000 0.076 0.000 1.280 140 A HN 0.797 nan 8.150 nan 0.000 0.398 141 K N 0.913 121.408 120.400 0.158 0.000 2.248 141 K HA 0.602 4.922 4.320 -0.000 0.000 0.281 141 K C -1.064 175.595 176.600 0.100 0.000 1.054 141 K CA -0.002 56.362 56.287 0.128 0.000 0.903 141 K CB 1.353 33.919 32.500 0.109 0.000 1.077 141 K HN 0.453 nan 8.250 nan 0.000 0.474 142 V N 5.613 125.588 119.914 0.101 0.000 2.577 142 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 142 V C -0.128 176.011 176.094 0.076 0.000 1.042 142 V CA -0.912 61.436 62.300 0.080 0.000 0.872 142 V CB 1.549 33.420 31.823 0.081 0.000 0.998 142 V HN 0.674 nan 8.190 nan 0.000 0.423 143 I N 4.323 124.930 120.570 0.061 0.000 2.581 143 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 143 I C -0.214 175.942 176.117 0.064 0.000 1.047 143 I CA -0.266 61.071 61.300 0.062 0.000 1.374 143 I CB 1.626 39.651 38.000 0.042 0.000 1.423 143 I HN 0.332 nan 8.210 nan 0.000 0.549 144 V N 4.595 124.561 119.914 0.087 0.000 2.960 144 V HA 0.478 4.598 4.120 -0.000 0.000 0.315 144 V C -0.307 175.841 176.094 0.091 0.000 1.087 144 V CA -0.883 61.465 62.300 0.079 0.000 0.982 144 V CB 2.042 33.912 31.823 0.078 0.000 1.039 144 V HN 0.709 nan 8.190 nan 0.000 0.437 145 N N 0.723 119.464 118.700 0.069 0.000 2.296 145 N HA 0.534 5.274 4.740 -0.000 0.000 0.294 145 N C -1.450 174.099 175.510 0.065 0.000 1.033 145 N CA -0.186 52.905 53.050 0.067 0.000 0.839 145 N CB 2.314 40.826 38.487 0.041 0.000 1.395 145 N HN 0.432 nan 8.380 nan 0.000 0.479 146 V N 2.613 122.575 119.914 0.080 0.000 2.427 146 V HA 0.587 4.707 4.120 -0.000 0.000 0.286 146 V C 0.205 176.327 176.094 0.045 0.000 1.034 146 V CA -0.586 61.751 62.300 0.062 0.000 0.893 146 V CB 1.424 33.295 31.823 0.080 0.000 0.982 146 V HN 0.384 nan 8.190 nan 0.000 0.452 147 V N 2.410 122.346 119.914 0.036 0.000 3.130 147 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 147 V C -0.009 176.106 176.094 0.034 0.000 1.158 147 V CA -0.801 61.518 62.300 0.031 0.000 1.029 147 V CB 2.284 34.123 31.823 0.025 0.000 1.057 147 V HN 1.002 nan 8.190 nan 0.000 0.436 148 A N 1.269 124.109 122.820 0.034 0.000 2.304 148 A HA 0.713 5.033 4.320 -0.000 0.000 0.323 148 A C -0.052 177.554 177.584 0.036 0.000 1.195 148 A CA -0.465 51.598 52.037 0.043 0.000 0.826 148 A CB 0.379 19.408 19.000 0.048 0.000 1.184 148 A HN 0.884 nan 8.150 nan 0.000 0.496 149 E N 0.000 120.221 120.200 0.036 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.415 56.400 0.025 0.000 0.976 149 E CB 0.000 29.713 29.700 0.021 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440