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 2esr_1_A DATA FIRST_RESID 28 DATA SEQUENCE VRGAIFNXIG PYFNGGRVLD LFAGSGGLAI EAVSRGXSAA VLVEKNRKAQ DATA SEQUENCE AIIQDNIIXT KAENRFTLLK XEAERAIDCL TGRFDLVFLD PPYAKETIVA DATA SEQUENCE TIEALAAKNL LSEQVXVVCE TDKTVLLPKE IATLGIWKEK IYGISKVTVY DATA SEQUENCE VNEGHHHHHH 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.055 176.094 -0.064 0.000 1.182 28 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 28 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 29 R N 1.322 121.845 120.500 0.038 0.000 2.096 29 R HA -0.057 4.283 4.340 0.000 0.000 0.235 29 R C 2.278 178.740 176.300 0.270 0.000 1.127 29 R CA 1.757 57.971 56.100 0.189 0.000 0.968 29 R CB -0.498 29.952 30.300 0.250 0.000 0.861 29 R HN 0.610 nan 8.270 nan 0.000 0.440 30 G N 0.924 109.806 108.800 0.137 0.000 2.440 30 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 30 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 30 G C 1.548 176.513 174.900 0.109 0.000 1.154 30 G CA 0.914 46.092 45.100 0.129 0.000 0.767 30 G HN 0.419 nan 8.290 nan 0.000 0.552 31 A N 0.770 123.588 122.820 -0.003 0.000 1.877 31 A HA 0.057 4.378 4.320 0.000 0.000 0.216 31 A C 2.422 180.055 177.584 0.083 0.000 1.186 31 A CA 1.323 53.340 52.037 -0.033 0.000 0.620 31 A CB -0.388 18.392 19.000 -0.367 0.000 0.822 31 A HN 0.368 nan 8.150 nan 0.000 0.443 32 I N -1.726 118.883 120.570 0.066 0.000 2.127 32 I HA -0.275 3.895 4.170 0.000 0.000 0.241 32 I C 2.174 178.265 176.117 -0.045 0.000 1.075 32 I CA 1.593 62.906 61.300 0.023 0.000 1.334 32 I CB -0.438 37.495 38.000 -0.111 0.000 1.040 32 I HN 0.298 nan 8.210 nan 0.000 0.405 33 F N 0.781 120.831 119.950 0.166 0.000 2.451 33 F HA -0.064 4.463 4.527 0.000 0.000 0.299 33 F C 1.514 177.375 175.800 0.103 0.000 1.101 33 F CA 0.492 58.603 58.000 0.185 0.000 1.436 33 F CB -0.667 38.441 39.000 0.180 0.000 1.074 33 F HN 0.093 nan 8.300 nan 0.000 0.553 37 G N 2.680 111.572 108.800 0.152 0.000 3.157 37 G HA2 0.428 4.388 3.960 0.000 0.000 0.206 37 G HA3 0.428 4.388 3.960 0.000 0.000 0.206 37 G C -1.618 173.143 174.900 -0.231 0.000 1.903 37 G CA 0.596 45.531 45.100 -0.274 0.000 0.771 37 G HN 0.154 nan 8.290 nan 0.000 0.750 38 P HA 0.155 nan 4.420 nan 0.000 0.249 38 P C -0.811 176.393 177.300 -0.159 0.000 1.229 38 P CA 0.521 63.605 63.100 -0.027 0.000 0.788 38 P CB -0.022 31.754 31.700 0.127 0.000 1.072 39 Y N -1.732 118.354 120.300 -0.357 0.000 2.605 39 Y HA 0.743 5.293 4.550 0.000 0.000 0.343 39 Y C -0.998 174.550 175.900 -0.586 0.000 1.036 39 Y CA -2.137 55.733 58.100 -0.382 0.000 1.065 39 Y CB 0.598 38.980 38.460 -0.129 0.000 1.288 39 Y HN -0.367 nan 8.280 nan 0.000 0.481 40 F N -0.052 120.008 119.950 0.184 0.000 2.588 40 F HA 0.478 5.005 4.527 0.000 0.000 0.314 40 F C -0.490 175.395 175.800 0.142 0.000 1.069 40 F CA -1.235 56.824 58.000 0.098 0.000 0.931 40 F CB 2.059 41.123 39.000 0.106 0.000 1.260 40 F HN 0.477 nan 8.300 nan 0.000 0.465 41 N N 1.100 119.967 118.700 0.278 0.000 2.839 41 N HA 0.507 5.247 4.740 0.000 0.000 0.314 41 N C -0.129 175.455 175.510 0.123 0.000 1.449 41 N CA 0.051 53.207 53.050 0.176 0.000 1.050 41 N CB 0.824 39.385 38.487 0.123 0.000 1.364 41 N HN 0.991 nan 8.380 nan 0.000 0.512 42 G N -0.825 108.055 108.800 0.134 0.000 2.707 42 G HA2 0.379 4.339 3.960 0.000 0.000 0.686 42 G HA3 0.379 4.339 3.960 0.000 0.000 0.686 42 G C -0.131 174.790 174.900 0.034 0.000 1.315 42 G CA -0.611 44.528 45.100 0.065 0.000 0.832 42 G HN 0.758 nan 8.290 nan 0.000 0.573 43 G N -0.715 108.080 108.800 -0.007 0.000 2.347 43 G HA2 0.531 4.491 3.960 0.000 0.000 0.477 43 G HA3 0.531 4.491 3.960 0.000 0.000 0.477 43 G C -0.802 174.074 174.900 -0.040 0.000 1.349 43 G CA -0.082 44.999 45.100 -0.032 0.000 1.000 43 G HN 1.003 nan 8.290 nan 0.000 0.605 44 R N -0.509 119.971 120.500 -0.033 0.000 2.393 44 R HA 0.624 4.964 4.340 0.000 0.000 0.310 44 R C -0.371 176.033 176.300 0.173 0.000 0.968 44 R CA -0.700 55.421 56.100 0.034 0.000 0.867 44 R CB 2.076 32.325 30.300 -0.085 0.000 1.124 44 R HN 0.374 nan 8.270 nan 0.000 0.450 45 V N 4.393 124.415 119.914 0.182 0.000 2.547 45 V HA 0.368 4.489 4.120 0.000 0.000 0.299 45 V C -0.595 175.582 176.094 0.139 0.000 1.040 45 V CA -0.873 61.514 62.300 0.144 0.000 0.913 45 V CB 1.746 33.652 31.823 0.138 0.000 0.992 45 V HN 0.477 nan 8.190 nan 0.000 0.449 46 L N 3.762 124.937 121.223 -0.080 0.000 2.349 46 L HA 0.663 5.003 4.340 0.000 0.000 0.278 46 L C -0.885 175.933 176.870 -0.087 0.000 0.996 46 L CA 0.072 54.700 54.840 -0.354 0.000 0.825 46 L CB 1.628 43.116 42.059 -0.951 0.000 1.243 46 L HN 0.642 nan 8.230 nan 0.000 0.412 47 D N 5.537 125.944 120.400 0.011 0.000 2.464 47 D HA 0.324 4.964 4.640 0.000 0.000 0.243 47 D C -0.883 175.433 176.300 0.028 0.000 1.104 47 D CA -0.131 53.953 54.000 0.140 0.000 0.883 47 D CB 0.651 41.574 40.800 0.205 0.000 1.050 47 D HN 0.527 nan 8.370 nan 0.000 0.524 48 L N 3.363 124.594 121.223 0.015 0.000 2.375 48 L HA 0.360 4.700 4.340 0.000 0.000 0.271 48 L C 0.475 177.365 176.870 0.033 0.000 1.107 48 L CA -0.859 53.884 54.840 -0.162 0.000 0.806 48 L CB 0.451 42.370 42.059 -0.234 0.000 1.146 48 L HN 0.412 nan 8.230 nan 0.000 0.447 49 F N 0.521 120.483 119.950 0.020 0.000 3.027 49 F HA -0.287 4.240 4.527 -0.000 0.000 0.276 49 F C 1.542 177.358 175.800 0.027 0.000 0.967 49 F CA 0.412 58.427 58.000 0.024 0.000 0.929 49 F CB -1.781 37.237 39.000 0.030 0.000 0.873 49 F HN 0.625 nan 8.300 nan 0.000 0.787 50 A N 0.218 123.100 122.820 0.103 0.000 2.032 50 A HA 0.208 4.528 4.320 0.000 0.000 0.221 50 A C 2.506 180.128 177.584 0.063 0.000 1.165 50 A CA 2.208 54.294 52.037 0.081 0.000 0.645 50 A CB -0.971 18.055 19.000 0.044 0.000 0.807 50 A HN 1.973 nan 8.150 nan 0.000 0.453 51 G N -1.424 107.415 108.800 0.066 0.000 2.602 51 G HA2 -0.364 3.596 3.960 0.000 0.000 0.310 51 G HA3 -0.364 3.596 3.960 0.000 0.000 0.310 51 G C 1.096 176.005 174.900 0.015 0.000 1.183 51 G CA 0.846 45.972 45.100 0.042 0.000 0.979 51 G HN 0.939 nan 8.290 nan 0.000 0.545 52 S N 1.629 117.330 115.700 0.002 0.000 2.575 52 S HA 0.391 4.861 4.470 0.000 0.000 0.215 52 S C 1.942 176.523 174.600 -0.031 0.000 0.966 52 S CA 1.405 59.595 58.200 -0.017 0.000 0.911 52 S CB 0.207 63.396 63.200 -0.019 0.000 0.780 52 S HN 2.439 nan 8.310 nan 0.000 0.514 53 G N 1.244 110.032 108.800 -0.018 0.000 2.168 53 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 53 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 53 G C 0.966 175.845 174.900 -0.036 0.000 0.977 53 G CA 0.423 45.510 45.100 -0.022 0.000 0.659 53 G HN 0.620 nan 8.290 nan 0.000 0.533 54 G N 0.366 109.141 108.800 -0.041 0.000 2.469 54 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 54 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 54 G C 1.799 176.681 174.900 -0.030 0.000 1.150 54 G CA 1.335 46.414 45.100 -0.034 0.000 0.763 54 G HN 0.655 nan 8.290 nan 0.000 0.561 55 L N 0.430 121.574 121.223 -0.130 0.000 2.056 55 L HA -0.015 4.325 4.340 0.000 0.000 0.207 55 L C 3.436 180.217 176.870 -0.147 0.000 1.078 55 L CA 0.987 55.633 54.840 -0.323 0.000 0.749 55 L CB -0.486 40.951 42.059 -1.037 0.000 0.901 55 L HN 0.315 nan 8.230 nan 0.000 0.433 56 A N 0.423 123.239 122.820 -0.007 0.000 1.902 56 A HA -0.174 4.146 4.320 0.000 0.000 0.217 56 A C 2.207 179.999 177.584 0.346 0.000 1.181 56 A CA 1.498 53.703 52.037 0.279 0.000 0.623 56 A CB -0.648 18.534 19.000 0.304 0.000 0.818 56 A HN 0.349 nan 8.150 nan 0.000 0.443 57 I N -0.771 119.935 120.570 0.225 0.000 2.226 57 I HA -0.228 3.942 4.170 0.000 0.000 0.245 57 I C 2.557 178.773 176.117 0.164 0.000 1.100 57 I CA 1.800 63.227 61.300 0.210 0.000 1.374 57 I CB -0.306 37.667 38.000 -0.045 0.000 1.057 57 I HN 0.374 nan 8.210 nan 0.000 0.413 58 E N 1.478 121.717 120.200 0.065 0.000 2.106 58 E HA -0.175 4.175 4.350 0.000 0.000 0.192 58 E C 2.097 178.573 176.600 -0.207 0.000 0.984 58 E CA 1.559 57.893 56.400 -0.111 0.000 0.806 58 E CB -0.147 29.444 29.700 -0.181 0.000 0.750 58 E HN 0.409 nan 8.360 nan 0.000 0.458 59 A N -0.039 122.825 122.820 0.073 0.000 1.902 59 A HA -0.127 4.193 4.320 0.000 0.000 0.217 59 A C 2.472 180.172 177.584 0.194 0.000 1.181 59 A CA 1.614 53.812 52.037 0.268 0.000 0.623 59 A CB -0.686 18.644 19.000 0.549 0.000 0.818 59 A HN 0.201 nan 8.150 nan 0.000 0.443 60 V N -0.566 119.455 119.914 0.178 0.000 2.427 60 V HA -0.175 3.945 4.120 0.000 0.000 0.248 60 V C 2.758 178.929 176.094 0.129 0.000 1.051 60 V CA 2.150 64.522 62.300 0.121 0.000 1.048 60 V CB -0.584 31.284 31.823 0.074 0.000 0.666 60 V HN 0.650 nan 8.190 nan 0.000 0.456 61 S N -0.242 115.531 115.700 0.121 0.000 2.399 61 S HA -0.177 4.293 4.470 0.000 0.000 0.231 61 S C 1.970 176.611 174.600 0.069 0.000 1.022 61 S CA 1.382 59.628 58.200 0.077 0.000 0.983 61 S CB -0.244 62.974 63.200 0.029 0.000 0.803 61 S HN 0.595 nan 8.310 nan 0.000 0.480 62 R N 0.258 120.815 120.500 0.094 0.000 2.310 62 R HA 0.329 4.669 4.340 0.000 0.000 0.202 62 R C 0.919 177.400 176.300 0.302 0.000 0.933 62 R CA 0.411 56.599 56.100 0.147 0.000 1.054 62 R CB 0.393 30.739 30.300 0.076 0.000 0.985 62 R HN 0.451 nan 8.270 nan 0.000 0.489 66 A N 0.542 123.282 122.820 -0.132 0.000 2.602 66 A HA 0.973 5.293 4.320 0.000 0.000 0.290 66 A C -1.635 175.865 177.584 -0.139 0.000 1.114 66 A CA -0.111 51.800 52.037 -0.209 0.000 0.683 66 A CB 1.317 20.241 19.000 -0.128 0.000 1.281 66 A HN 1.244 nan 8.150 nan 0.000 0.416 67 A N -0.259 122.464 122.820 -0.161 0.000 2.520 67 A HA 0.691 5.011 4.320 0.000 0.000 0.298 67 A C -1.475 176.186 177.584 0.127 0.000 1.051 67 A CA -0.414 51.651 52.037 0.047 0.000 0.690 67 A CB 1.479 20.564 19.000 0.142 0.000 1.281 67 A HN 1.492 nan 8.150 nan 0.000 0.402 68 V N 2.596 122.599 119.914 0.148 0.000 2.417 68 V HA 0.516 4.636 4.120 0.000 0.000 0.291 68 V C -0.918 175.213 176.094 0.061 0.000 1.024 68 V CA -0.323 62.043 62.300 0.110 0.000 0.861 68 V CB 1.095 32.980 31.823 0.104 0.000 0.985 68 V HN 0.708 nan 8.190 nan 0.000 0.436 69 L N 5.838 127.108 121.223 0.078 0.000 2.346 69 L HA 0.687 5.027 4.340 0.000 0.000 0.276 69 L C -0.334 176.532 176.870 -0.007 0.000 1.006 69 L CA -0.320 54.549 54.840 0.048 0.000 0.817 69 L CB 2.065 44.175 42.059 0.084 0.000 1.272 69 L HN 0.371 nan 8.230 nan 0.000 0.421 70 V N 1.931 121.810 119.914 -0.058 0.000 2.444 70 V HA 0.738 4.858 4.120 0.000 0.000 0.294 70 V C -0.703 175.331 176.094 -0.100 0.000 1.022 70 V CA -0.520 61.719 62.300 -0.101 0.000 0.850 70 V CB 1.661 33.372 31.823 -0.188 0.000 0.992 70 V HN 0.750 nan 8.190 nan 0.000 0.426 71 E N 3.844 124.008 120.200 -0.059 0.000 2.307 71 E HA 0.422 4.772 4.350 0.000 0.000 0.280 71 E C -0.010 176.581 176.600 -0.015 0.000 0.900 71 E CA -0.478 55.906 56.400 -0.026 0.000 0.790 71 E CB 1.833 31.534 29.700 0.003 0.000 1.261 71 E HN 0.277 nan 8.360 nan 0.000 0.405 72 K N 2.254 122.653 120.400 -0.002 0.000 2.243 72 K HA 0.113 4.433 4.320 0.000 0.000 0.201 72 K C 0.343 176.954 176.600 0.018 0.000 1.051 72 K CA 0.186 56.478 56.287 0.007 0.000 0.970 72 K CB 0.006 32.516 32.500 0.018 0.000 0.755 72 K HN 0.555 nan 8.250 nan 0.000 0.465 73 N N 1.624 120.340 118.700 0.027 0.000 2.483 73 N HA -0.021 4.719 4.740 0.000 0.000 0.264 73 N C 0.746 176.265 175.510 0.015 0.000 1.197 73 N CA 0.246 53.311 53.050 0.024 0.000 0.927 73 N CB 0.706 39.211 38.487 0.031 0.000 1.065 73 N HN 0.037 nan 8.380 nan 0.000 0.461 74 R N 3.257 123.764 120.500 0.012 0.000 2.075 74 R HA -0.099 4.241 4.340 0.000 0.000 0.232 74 R C 1.637 177.940 176.300 0.005 0.000 1.126 74 R CA 1.324 57.428 56.100 0.007 0.000 0.963 74 R CB 0.065 30.369 30.300 0.007 0.000 0.858 74 R HN 0.608 nan 8.270 nan 0.000 0.435 75 K N 0.452 120.856 120.400 0.006 0.000 2.097 75 K HA -0.039 4.281 4.320 0.000 0.000 0.205 75 K C 2.176 178.776 176.600 0.001 0.000 1.050 75 K CA 1.212 57.501 56.287 0.003 0.000 0.938 75 K CB -0.087 32.415 32.500 0.004 0.000 0.718 75 K HN 0.130 nan 8.250 nan 0.000 0.442 76 A N 1.320 124.143 122.820 0.005 0.000 1.902 76 A HA -0.193 4.127 4.320 0.000 0.000 0.217 76 A C 2.072 179.654 177.584 -0.003 0.000 1.181 76 A CA 1.230 53.270 52.037 0.004 0.000 0.623 76 A CB -0.334 18.675 19.000 0.015 0.000 0.818 76 A HN 0.181 nan 8.150 nan 0.000 0.443 77 Q N -0.314 119.485 119.800 -0.001 0.000 2.096 77 Q HA -0.178 4.163 4.340 0.000 0.000 0.204 77 Q C 2.431 178.424 176.000 -0.011 0.000 0.982 77 Q CA 1.741 57.541 55.803 -0.005 0.000 0.850 77 Q CB -0.841 27.896 28.738 -0.001 0.000 0.901 77 Q HN 0.665 nan 8.270 nan 0.000 0.422 78 A N 0.827 123.641 122.820 -0.009 0.000 1.877 78 A HA -0.159 4.161 4.320 0.000 0.000 0.216 78 A C 2.204 179.776 177.584 -0.020 0.000 1.186 78 A CA 1.265 53.294 52.037 -0.012 0.000 0.620 78 A CB -0.695 18.300 19.000 -0.008 0.000 0.822 78 A HN 0.327 nan 8.150 nan 0.000 0.443 79 I N -0.339 120.218 120.570 -0.020 0.000 2.179 79 I HA -0.265 3.905 4.170 0.000 0.000 0.242 79 I C 2.333 178.423 176.117 -0.044 0.000 1.088 79 I CA 1.347 62.631 61.300 -0.028 0.000 1.357 79 I CB -0.399 37.588 38.000 -0.022 0.000 1.051 79 I HN 0.311 nan 8.210 nan 0.000 0.409 80 I N 0.439 120.982 120.570 -0.044 0.000 2.163 80 I HA -0.349 3.821 4.170 0.000 0.000 0.243 80 I C 2.663 178.725 176.117 -0.092 0.000 1.085 80 I CA 1.624 62.882 61.300 -0.070 0.000 1.347 80 I CB -0.496 37.474 38.000 -0.050 0.000 1.044 80 I HN 0.313 nan 8.210 nan 0.000 0.408 81 Q N 0.424 120.189 119.800 -0.060 0.000 2.096 81 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 81 Q C 1.827 177.789 176.000 -0.063 0.000 0.982 81 Q CA 1.789 57.559 55.803 -0.055 0.000 0.850 81 Q CB -0.142 28.580 28.738 -0.027 0.000 0.901 81 Q HN 0.503 nan 8.270 nan 0.000 0.422 82 D N 0.094 120.461 120.400 -0.055 0.000 2.097 82 D HA -0.110 4.530 4.640 0.000 0.000 0.197 82 D C 1.565 177.822 176.300 -0.071 0.000 0.984 82 D CA 0.791 54.761 54.000 -0.050 0.000 0.826 82 D CB -0.361 40.416 40.800 -0.037 0.000 0.973 82 D HN 0.185 nan 8.370 nan 0.000 0.460 83 N N 0.680 119.325 118.700 -0.093 0.000 2.166 83 N HA -0.089 4.651 4.740 0.000 0.000 0.186 83 N C 2.050 177.450 175.510 -0.183 0.000 1.019 83 N CA 0.426 53.405 53.050 -0.119 0.000 0.856 83 N CB -0.135 38.277 38.487 -0.125 0.000 0.993 83 N HN 0.298 nan 8.380 nan 0.000 0.426 84 I N 1.084 121.509 120.570 -0.243 0.000 2.361 84 I HA -0.143 4.027 4.170 0.000 0.000 0.251 84 I C 1.186 177.208 176.117 -0.159 0.000 1.133 84 I CA 0.490 61.575 61.300 -0.357 0.000 1.413 84 I CB -0.115 37.681 38.000 -0.341 0.000 1.073 84 I HN -0.002 nan 8.210 nan 0.000 0.424 88 K N 0.784 121.213 120.400 0.049 0.000 3.274 88 K HA -0.186 4.134 4.320 0.000 0.000 0.305 88 K C 0.495 177.141 176.600 0.077 0.000 1.225 88 K CA 0.918 57.235 56.287 0.051 0.000 0.904 88 K CB -1.765 30.758 32.500 0.038 0.000 1.227 88 K HN 0.881 nan 8.250 nan 0.000 0.453 89 A N 0.517 123.413 122.820 0.128 0.000 2.843 89 A HA 0.172 4.492 4.320 0.000 0.000 0.248 89 A C 1.051 178.799 177.584 0.274 0.000 0.904 89 A CA -0.069 52.064 52.037 0.161 0.000 1.091 89 A CB 0.051 19.145 19.000 0.157 0.000 1.208 89 A HN 0.413 nan 8.150 nan 0.000 0.476 90 E N 0.022 120.355 120.200 0.223 0.000 2.267 90 E HA -0.224 4.126 4.350 0.000 0.000 0.197 90 E C 0.881 177.650 176.600 0.281 0.000 0.998 90 E CA 1.602 58.169 56.400 0.278 0.000 0.830 90 E CB -0.560 29.214 29.700 0.122 0.000 0.751 90 E HN 0.748 nan 8.360 nan 0.000 0.491 91 N N 0.582 119.377 118.700 0.158 0.000 2.573 91 N HA -0.041 4.699 4.740 0.000 0.000 0.187 91 N C 1.157 176.689 175.510 0.037 0.000 1.107 91 N CA 0.344 53.448 53.050 0.089 0.000 0.918 91 N CB 0.024 38.540 38.487 0.050 0.000 0.966 91 N HN 0.216 nan 8.380 nan 0.000 0.448 92 R N -0.175 120.316 120.500 -0.015 0.000 2.317 92 R HA 0.141 4.481 4.340 0.000 0.000 0.208 92 R C -0.550 175.439 176.300 -0.518 0.000 0.914 92 R CA 0.261 56.182 56.100 -0.298 0.000 1.060 92 R CB 0.213 30.228 30.300 -0.474 0.000 1.015 92 R HN 0.050 nan 8.270 nan 0.000 0.498 93 F N -0.256 119.717 119.950 0.038 0.000 2.508 93 F HA 0.373 4.900 4.527 -0.000 0.000 0.325 93 F C 0.214 176.036 175.800 0.036 0.000 1.090 93 F CA -0.871 57.154 58.000 0.041 0.000 0.945 93 F CB 2.163 41.185 39.000 0.036 0.000 1.156 93 F HN -0.334 nan 8.300 nan 0.000 0.463 94 T N 4.110 118.789 114.554 0.209 0.000 2.847 94 T HA 0.463 4.813 4.350 0.000 0.000 0.291 94 T C -1.256 173.515 174.700 0.119 0.000 0.998 94 T CA -0.395 61.784 62.100 0.132 0.000 0.967 94 T CB 1.069 69.994 68.868 0.094 0.000 0.954 94 T HN 0.398 nan 8.240 nan 0.000 0.441 95 L N 5.158 126.435 121.223 0.090 0.000 2.282 95 L HA 0.656 4.996 4.340 0.000 0.000 0.288 95 L C -1.306 175.582 176.870 0.031 0.000 1.033 95 L CA -0.513 54.361 54.840 0.056 0.000 0.807 95 L CB 0.592 42.676 42.059 0.041 0.000 1.209 95 L HN 0.588 nan 8.230 nan 0.000 0.423 96 L N 5.433 126.664 121.223 0.012 0.000 2.313 96 L HA 0.543 4.883 4.340 0.000 0.000 0.283 96 L C -0.042 176.819 176.870 -0.015 0.000 1.013 96 L CA -0.630 54.209 54.840 -0.002 0.000 0.816 96 L CB 1.680 43.731 42.059 -0.013 0.000 1.236 96 L HN 0.652 nan 8.230 nan 0.000 0.419 100 A N 2.030 124.718 122.820 -0.220 0.000 1.917 100 A HA -0.245 4.075 4.320 0.000 0.000 0.219 100 A C 1.710 179.205 177.584 -0.149 0.000 1.182 100 A CA 2.273 54.106 52.037 -0.340 0.000 0.633 100 A CB -0.359 18.200 19.000 -0.735 0.000 0.819 100 A HN 0.632 nan 8.150 nan 0.000 0.448 101 E N -0.668 119.497 120.200 -0.058 0.000 2.051 101 E HA -0.210 4.140 4.350 0.000 0.000 0.192 101 E C 2.342 178.925 176.600 -0.029 0.000 0.991 101 E CA 1.449 57.837 56.400 -0.020 0.000 0.799 101 E CB -0.157 29.548 29.700 0.008 0.000 0.748 101 E HN 0.586 nan 8.360 nan 0.000 0.449 102 R N 0.465 120.945 120.500 -0.033 0.000 2.075 102 R HA -0.078 4.262 4.340 0.000 0.000 0.232 102 R C 2.384 178.664 176.300 -0.033 0.000 1.126 102 R CA 1.156 57.240 56.100 -0.026 0.000 0.963 102 R CB -0.367 29.919 30.300 -0.023 0.000 0.858 102 R HN 0.118 nan 8.270 nan 0.000 0.435 103 A N 1.437 124.223 122.820 -0.058 0.000 1.865 103 A HA -0.191 4.129 4.320 0.000 0.000 0.217 103 A C 2.186 179.743 177.584 -0.044 0.000 1.191 103 A CA 1.521 53.521 52.037 -0.062 0.000 0.623 103 A CB -0.692 18.241 19.000 -0.111 0.000 0.826 103 A HN 0.224 nan 8.150 nan 0.000 0.444 104 I N 0.019 120.556 120.570 -0.054 0.000 2.315 104 I HA -0.268 3.902 4.170 0.000 0.000 0.251 104 I C 1.461 177.579 176.117 0.001 0.000 1.125 104 I CA 1.561 62.844 61.300 -0.029 0.000 1.392 104 I CB -0.442 37.541 38.000 -0.029 0.000 1.065 104 I HN 0.322 nan 8.210 nan 0.000 0.424 105 D N -0.107 120.291 120.400 -0.004 0.000 2.312 105 D HA -0.061 4.579 4.640 0.000 0.000 0.211 105 D C 1.862 178.169 176.300 0.011 0.000 0.964 105 D CA 0.948 54.950 54.000 0.004 0.000 0.877 105 D CB 0.139 40.938 40.800 -0.000 0.000 0.924 105 D HN 0.431 nan 8.370 nan 0.000 0.515 106 C N 0.169 119.476 119.300 0.012 0.000 2.912 106 C HA 0.264 4.724 4.460 0.000 0.000 0.274 106 C C 1.202 176.216 174.990 0.040 0.000 1.248 106 C CA -0.618 58.412 59.018 0.019 0.000 1.694 106 C CB -0.263 27.484 27.740 0.011 0.000 2.024 106 C HN 0.145 nan 8.230 nan 0.000 0.605 107 L N 1.748 123.008 121.223 0.062 0.000 2.452 107 L HA 0.269 4.609 4.340 0.000 0.000 0.267 107 L C 1.534 178.469 176.870 0.107 0.000 1.188 107 L CA 0.646 55.563 54.840 0.129 0.000 0.821 107 L CB 0.683 42.865 42.059 0.205 0.000 1.102 107 L HN 0.373 nan 8.230 nan 0.000 0.470 108 T N -2.881 111.728 114.554 0.092 0.000 3.048 108 T HA 0.172 4.522 4.350 0.000 0.000 0.254 108 T C 0.712 175.379 174.700 -0.055 0.000 0.942 108 T CA 0.307 62.418 62.100 0.019 0.000 0.931 108 T CB 0.069 68.935 68.868 -0.004 0.000 1.220 108 T HN 0.598 nan 8.240 nan 0.000 0.503 109 G N 1.914 110.614 108.800 -0.168 0.000 2.507 109 G HA2 0.543 4.503 3.960 0.000 0.000 0.271 109 G HA3 0.543 4.503 3.960 0.000 0.000 0.271 109 G C -0.439 174.152 174.900 -0.515 0.000 1.189 109 G CA -0.798 44.094 45.100 -0.347 0.000 0.859 109 G HN 0.260 nan 8.290 nan 0.000 0.542 110 R N -0.183 120.087 120.500 -0.384 0.000 2.438 110 R HA 0.204 4.544 4.340 0.000 0.000 0.287 110 R C -1.042 174.978 176.300 -0.467 0.000 1.077 110 R CA 0.054 55.989 56.100 -0.275 0.000 1.034 110 R CB 0.665 30.878 30.300 -0.145 0.000 0.993 110 R HN 0.343 nan 8.270 nan 0.000 0.459 111 F N 0.873 120.801 119.950 -0.037 0.000 2.443 111 F HA 0.225 4.752 4.527 -0.000 0.000 0.335 111 F C 1.446 177.211 175.800 -0.058 0.000 1.104 111 F CA -0.498 57.473 58.000 -0.049 0.000 1.013 111 F CB 1.565 40.536 39.000 -0.048 0.000 1.136 111 F HN 0.434 nan 8.300 nan 0.000 0.470 112 D N 1.694 122.146 120.400 0.087 0.000 2.301 112 D HA 0.062 4.702 4.640 0.000 0.000 0.206 112 D C -0.154 176.132 176.300 -0.022 0.000 0.979 112 D CA 0.875 54.884 54.000 0.015 0.000 0.874 112 D CB 0.855 41.643 40.800 -0.021 0.000 0.968 112 D HN 0.162 nan 8.370 nan 0.000 0.510 113 L N 1.110 122.300 121.223 -0.056 0.000 2.476 113 L HA 0.335 4.675 4.340 0.000 0.000 0.269 113 L C -1.523 175.177 176.870 -0.284 0.000 0.965 113 L CA -0.725 53.980 54.840 -0.225 0.000 0.845 113 L CB 2.304 44.152 42.059 -0.352 0.000 1.259 113 L HN -0.357 nan 8.230 nan 0.000 0.403 114 V N 5.252 124.955 119.914 -0.351 0.000 2.540 114 V HA 0.537 4.657 4.120 0.000 0.000 0.302 114 V C -0.813 175.054 176.094 -0.378 0.000 1.035 114 V CA -0.393 61.735 62.300 -0.286 0.000 0.873 114 V CB 1.645 33.386 31.823 -0.137 0.000 0.992 114 V HN 0.527 nan 8.190 nan 0.000 0.428 115 F N 5.008 124.972 119.950 0.024 0.000 2.427 115 F HA 0.698 5.225 4.527 -0.000 0.000 0.346 115 F C -0.047 175.804 175.800 0.085 0.000 1.120 115 F CA -0.780 57.251 58.000 0.052 0.000 1.033 115 F CB 1.536 40.572 39.000 0.060 0.000 1.126 115 F HN 0.159 nan 8.300 nan 0.000 0.462 116 L N 3.685 125.076 121.223 0.279 0.000 2.404 116 L HA 0.435 4.775 4.340 0.000 0.000 0.272 116 L C -1.154 175.810 176.870 0.157 0.000 0.980 116 L CA -0.480 54.505 54.840 0.241 0.000 0.836 116 L CB 1.954 44.112 42.059 0.167 0.000 1.238 116 L HN 0.450 nan 8.230 nan 0.000 0.408 117 D N 4.834 125.311 120.400 0.128 0.000 2.586 117 D HA 0.306 4.946 4.640 0.000 0.000 0.254 117 D C -2.735 173.498 176.300 -0.112 0.000 1.248 117 D CA -0.995 53.016 54.000 0.019 0.000 0.843 117 D CB 1.816 42.653 40.800 0.061 0.000 1.332 117 D HN 0.165 nan 8.370 nan 0.000 0.523 118 P HA 0.576 nan 4.420 nan 0.000 0.288 118 P C -2.803 174.271 177.300 -0.377 0.000 1.297 118 P CA -1.477 61.156 63.100 -0.779 0.000 0.864 118 P CB 1.358 32.029 31.700 -1.715 0.000 1.237 119 P HA 0.129 nan 4.420 nan 0.000 0.276 119 P C -0.549 176.713 177.300 -0.063 0.000 1.252 119 P CA -0.152 62.852 63.100 -0.161 0.000 0.802 119 P CB 0.014 31.691 31.700 -0.038 0.000 1.035 120 Y N -1.367 118.872 120.300 -0.101 0.000 3.037 120 Y HA -0.275 4.275 4.550 0.000 0.000 0.204 120 Y C 1.877 177.712 175.900 -0.109 0.000 1.275 120 Y CA 0.245 58.295 58.100 -0.083 0.000 1.066 120 Y CB -2.566 35.855 38.460 -0.066 0.000 1.305 120 Y HN 0.501 nan 8.280 nan 0.000 0.499 121 A N 0.515 123.305 122.820 -0.050 0.000 1.879 121 A HA -0.405 3.915 4.320 0.000 0.000 0.222 121 A C 2.264 179.829 177.584 -0.031 0.000 1.368 121 A CA 2.615 54.611 52.037 -0.069 0.000 0.707 121 A CB -0.643 18.320 19.000 -0.063 0.000 0.846 121 A HN 0.675 nan 8.150 nan 0.000 0.468 122 K N -1.095 119.303 120.400 -0.003 0.000 2.020 122 K HA -0.239 4.081 4.320 0.000 0.000 0.212 122 K C 2.032 178.635 176.600 0.006 0.000 1.050 122 K CA 1.879 58.171 56.287 0.008 0.000 0.929 122 K CB -0.213 32.296 32.500 0.016 0.000 0.714 122 K HN 0.542 nan 8.250 nan 0.000 0.443 123 E N -0.043 120.171 120.200 0.024 0.000 2.051 123 E HA -0.149 4.201 4.350 0.000 0.000 0.192 123 E C 2.126 178.722 176.600 -0.006 0.000 0.991 123 E CA 1.801 58.209 56.400 0.013 0.000 0.799 123 E CB -0.516 29.199 29.700 0.026 0.000 0.748 123 E HN 0.418 nan 8.360 nan 0.000 0.449 124 T N 1.729 116.276 114.554 -0.010 0.000 2.857 124 T HA -0.009 4.341 4.350 0.000 0.000 0.266 124 T C 2.150 176.826 174.700 -0.040 0.000 1.048 124 T CA 0.549 62.627 62.100 -0.037 0.000 1.139 124 T CB -0.127 68.665 68.868 -0.127 0.000 0.874 124 T HN 0.081 nan 8.240 nan 0.000 0.455 125 I N 0.836 121.371 120.570 -0.057 0.000 2.179 125 I HA -0.164 4.006 4.170 0.000 0.000 0.242 125 I C 2.454 178.529 176.117 -0.069 0.000 1.088 125 I CA 1.001 62.272 61.300 -0.048 0.000 1.357 125 I CB -0.397 37.584 38.000 -0.031 0.000 1.051 125 I HN 0.093 nan 8.210 nan 0.000 0.409 126 V N 1.011 120.885 119.914 -0.065 0.000 2.295 126 V HA -0.300 3.820 4.120 0.000 0.000 0.246 126 V C 2.707 178.766 176.094 -0.058 0.000 1.049 126 V CA 2.057 64.307 62.300 -0.083 0.000 1.024 126 V CB -1.045 30.747 31.823 -0.052 0.000 0.648 126 V HN 0.499 nan 8.190 nan 0.000 0.447 127 A N -0.338 122.465 122.820 -0.028 0.000 1.902 127 A HA -0.227 4.093 4.320 0.000 0.000 0.217 127 A C 2.390 179.975 177.584 0.002 0.000 1.181 127 A CA 2.547 54.577 52.037 -0.011 0.000 0.623 127 A CB -0.949 18.052 19.000 0.001 0.000 0.818 127 A HN 0.518 nan 8.150 nan 0.000 0.443 128 T N 0.216 114.784 114.554 0.025 0.000 2.777 128 T HA -0.040 4.310 4.350 0.000 0.000 0.266 128 T C 1.793 176.494 174.700 0.001 0.000 1.040 128 T CA 1.422 63.553 62.100 0.052 0.000 1.141 128 T CB -0.361 68.596 68.868 0.148 0.000 0.868 128 T HN 0.426 nan 8.240 nan 0.000 0.444 129 I N 0.942 121.485 120.570 -0.046 0.000 2.315 129 I HA -0.117 4.053 4.170 0.000 0.000 0.248 129 I C 2.725 178.802 176.117 -0.067 0.000 1.117 129 I CA 1.048 62.296 61.300 -0.086 0.000 1.404 129 I CB -0.323 37.557 38.000 -0.199 0.000 1.071 129 I HN 0.177 nan 8.210 nan 0.000 0.419 130 E N 1.054 121.218 120.200 -0.060 0.000 2.077 130 E HA -0.205 4.145 4.350 0.000 0.000 0.193 130 E C 2.345 178.932 176.600 -0.022 0.000 0.989 130 E CA 1.508 57.884 56.400 -0.041 0.000 0.800 130 E CB -0.197 29.482 29.700 -0.035 0.000 0.746 130 E HN 0.505 nan 8.360 nan 0.000 0.452 131 A N 1.183 123.995 122.820 -0.013 0.000 1.898 131 A HA -0.114 4.206 4.320 0.000 0.000 0.216 131 A C 2.384 179.967 177.584 -0.001 0.000 1.181 131 A CA 0.935 52.970 52.037 -0.004 0.000 0.620 131 A CB -0.682 18.320 19.000 0.003 0.000 0.819 131 A HN 0.153 nan 8.150 nan 0.000 0.442 132 L N -0.757 120.464 121.223 -0.004 0.000 2.046 132 L HA -0.204 4.136 4.340 0.000 0.000 0.208 132 L C 3.084 179.961 176.870 0.012 0.000 1.077 132 L CA 1.094 55.938 54.840 0.006 0.000 0.747 132 L CB -0.498 41.559 42.059 -0.002 0.000 0.896 132 L HN 0.446 nan 8.230 nan 0.000 0.432 133 A N -0.121 122.697 122.820 -0.003 0.000 1.898 133 A HA -0.115 4.205 4.320 0.000 0.000 0.216 133 A C 2.501 180.086 177.584 0.001 0.000 1.181 133 A CA 1.545 53.581 52.037 -0.003 0.000 0.620 133 A CB -0.655 18.336 19.000 -0.016 0.000 0.819 133 A HN 0.387 nan 8.150 nan 0.000 0.442 134 A N -0.727 122.092 122.820 -0.001 0.000 2.015 134 A HA -0.069 4.251 4.320 0.000 0.000 0.219 134 A C 1.762 179.349 177.584 0.005 0.000 1.163 134 A CA 1.471 53.508 52.037 0.000 0.000 0.646 134 A CB -0.175 18.824 19.000 -0.002 0.000 0.806 134 A HN 0.273 nan 8.150 nan 0.000 0.448 135 K N 0.044 120.450 120.400 0.011 0.000 2.437 135 K HA 0.075 4.395 4.320 0.000 0.000 0.198 135 K C -0.342 176.272 176.600 0.023 0.000 1.024 135 K CA 0.168 56.465 56.287 0.018 0.000 1.148 135 K CB -0.590 31.925 32.500 0.024 0.000 0.860 135 K HN 0.633 nan 8.250 nan 0.000 0.515 136 N N 0.830 119.541 118.700 0.019 0.000 2.714 136 N HA -0.190 4.550 4.740 0.000 0.000 0.252 136 N C 0.078 175.607 175.510 0.031 0.000 1.014 136 N CA 0.307 53.367 53.050 0.017 0.000 0.735 136 N CB -1.563 36.927 38.487 0.006 0.000 0.924 136 N HN 0.214 nan 8.380 nan 0.000 0.540 137 L N -0.982 120.279 121.223 0.063 0.000 2.607 137 L HA 0.241 4.581 4.340 0.000 0.000 0.228 137 L C 0.208 177.174 176.870 0.161 0.000 1.123 137 L CA 0.146 55.065 54.840 0.130 0.000 0.890 137 L CB 0.137 42.315 42.059 0.198 0.000 1.103 137 L HN 0.246 nan 8.230 nan 0.000 0.468 138 L N -0.067 121.206 121.223 0.084 0.000 2.307 138 L HA 0.358 4.698 4.340 0.000 0.000 0.284 138 L C 0.705 177.594 176.870 0.031 0.000 1.023 138 L CA -0.483 54.401 54.840 0.073 0.000 0.810 138 L CB 1.744 43.830 42.059 0.045 0.000 1.231 138 L HN 0.081 nan 8.230 nan 0.000 0.423 139 S N 1.311 117.025 115.700 0.023 0.000 2.589 139 S HA 0.098 4.568 4.470 0.000 0.000 0.265 139 S C 0.947 175.542 174.600 -0.008 0.000 1.342 139 S CA -0.577 57.618 58.200 -0.009 0.000 1.005 139 S CB 1.111 64.300 63.200 -0.018 0.000 0.909 139 S HN 0.624 nan 8.310 nan 0.000 0.555 140 E N 0.740 120.923 120.200 -0.028 0.000 2.085 140 E HA -0.141 4.209 4.350 0.000 0.000 0.194 140 E C 1.178 177.747 176.600 -0.052 0.000 0.994 140 E CA 1.289 57.663 56.400 -0.045 0.000 0.801 140 E CB -0.192 29.468 29.700 -0.066 0.000 0.743 140 E HN 0.665 nan 8.360 nan 0.000 0.453 141 Q N 0.774 120.536 119.800 -0.064 0.000 2.217 141 Q HA 0.138 4.478 4.340 0.000 0.000 0.226 141 Q C 0.606 176.662 176.000 0.093 0.000 0.875 141 Q CA -0.249 55.511 55.803 -0.072 0.000 0.974 141 Q CB 0.025 28.649 28.738 -0.189 0.000 1.079 141 Q HN 0.056 nan 8.270 nan 0.000 0.463 145 V N 3.574 123.481 119.914 -0.012 0.000 2.364 145 V HA 0.408 4.528 4.120 0.000 0.000 0.272 145 V C 0.173 176.367 176.094 0.166 0.000 1.036 145 V CA -0.264 62.084 62.300 0.081 0.000 0.880 145 V CB 1.338 33.214 31.823 0.088 0.000 0.991 145 V HN 0.959 nan 8.190 nan 0.000 0.460 146 C N 4.578 123.970 119.300 0.153 0.000 2.322 146 C HA 0.569 5.029 4.460 0.000 0.000 0.324 146 C C 0.254 175.302 174.990 0.097 0.000 1.284 146 C CA -0.849 58.252 59.018 0.139 0.000 1.606 146 C CB 0.400 28.235 27.740 0.158 0.000 2.251 146 C HN 0.942 nan 8.230 nan 0.000 0.502 147 E N 2.272 122.526 120.200 0.091 0.000 2.158 147 E HA 0.639 4.989 4.350 0.000 0.000 0.271 147 E C -0.126 176.493 176.600 0.031 0.000 0.911 147 E CA 0.007 56.443 56.400 0.061 0.000 0.767 147 E CB 1.156 30.898 29.700 0.070 0.000 1.120 147 E HN 0.889 nan 8.360 nan 0.000 0.405 148 T N 0.643 115.205 114.554 0.013 0.000 2.778 148 T HA 0.330 4.680 4.350 0.000 0.000 0.293 148 T C -0.479 174.216 174.700 -0.009 0.000 1.144 148 T CA -1.044 61.053 62.100 -0.006 0.000 1.010 148 T CB 1.053 69.914 68.868 -0.010 0.000 1.325 148 T HN 0.222 nan 8.240 nan 0.000 0.515 149 D N 0.836 121.225 120.400 -0.019 0.000 2.368 149 D HA 0.175 4.815 4.640 0.000 0.000 0.240 149 D C 1.459 177.746 176.300 -0.021 0.000 1.169 149 D CA -0.354 53.635 54.000 -0.017 0.000 0.906 149 D CB 1.173 41.958 40.800 -0.025 0.000 1.187 149 D HN 0.806 nan 8.370 nan 0.000 0.435 150 K N -0.897 119.492 120.400 -0.020 0.000 2.147 150 K HA -0.165 4.155 4.320 0.000 0.000 0.205 150 K C 1.403 177.982 176.600 -0.034 0.000 1.049 150 K CA 1.523 57.790 56.287 -0.032 0.000 0.936 150 K CB -0.421 32.064 32.500 -0.025 0.000 0.722 150 K HN 0.426 nan 8.250 nan 0.000 0.446 151 T N -0.874 113.664 114.554 -0.026 0.000 3.055 151 T HA 0.075 4.425 4.350 0.000 0.000 0.265 151 T C 0.895 175.581 174.700 -0.022 0.000 1.111 151 T CA -0.077 62.008 62.100 -0.024 0.000 1.118 151 T CB -0.322 68.534 68.868 -0.020 0.000 0.909 151 T HN 0.002 nan 8.240 nan 0.000 0.501 152 V N 2.800 122.701 119.914 -0.023 0.000 2.493 152 V HA 0.193 4.313 4.120 0.000 0.000 0.292 152 V C 0.317 176.403 176.094 -0.013 0.000 1.016 152 V CA -0.038 62.253 62.300 -0.016 0.000 1.097 152 V CB 0.001 31.815 31.823 -0.016 0.000 0.947 152 V HN 0.467 nan 8.190 nan 0.000 0.479 153 L N 6.990 128.210 121.223 -0.005 0.000 2.272 153 L HA 0.537 4.877 4.340 0.000 0.000 0.289 153 L C -0.275 176.606 176.870 0.019 0.000 1.032 153 L CA -0.244 54.595 54.840 -0.002 0.000 0.810 153 L CB 1.163 43.220 42.059 -0.004 0.000 1.205 153 L HN 0.442 nan 8.230 nan 0.000 0.422 154 L N 4.804 126.047 121.223 0.034 0.000 2.334 154 L HA 0.588 4.928 4.340 0.000 0.000 0.272 154 L C -1.885 175.046 176.870 0.101 0.000 1.020 154 L CA -1.893 53.000 54.840 0.089 0.000 0.812 154 L CB 1.664 43.821 42.059 0.163 0.000 1.264 154 L HN 0.427 nan 8.230 nan 0.000 0.439 155 P HA 0.131 nan 4.420 nan 0.000 0.275 155 P C -0.298 177.109 177.300 0.179 0.000 1.228 155 P CA -0.427 62.742 63.100 0.115 0.000 0.786 155 P CB 1.208 32.957 31.700 0.082 0.000 0.927 156 K N 0.581 121.044 120.400 0.105 0.000 2.147 156 K HA -0.064 4.256 4.320 0.000 0.000 0.205 156 K C 0.524 177.231 176.600 0.178 0.000 1.049 156 K CA 1.262 57.603 56.287 0.091 0.000 0.936 156 K CB 0.197 32.720 32.500 0.039 0.000 0.722 156 K HN 0.590 nan 8.250 nan 0.000 0.446 157 E N 0.097 120.397 120.200 0.167 0.000 2.293 157 E HA 0.437 4.787 4.350 0.000 0.000 0.270 157 E C -1.105 175.544 176.600 0.081 0.000 0.879 157 E CA -0.451 56.039 56.400 0.150 0.000 0.756 157 E CB 2.481 32.229 29.700 0.081 0.000 1.208 157 E HN -0.028 nan 8.360 nan 0.000 0.428 158 I N 2.495 123.073 120.570 0.013 0.000 2.534 158 I HA 0.431 4.601 4.170 0.000 0.000 0.286 158 I C 0.406 176.480 176.117 -0.071 0.000 1.094 158 I CA -0.362 60.881 61.300 -0.096 0.000 1.055 158 I CB 1.485 39.303 38.000 -0.304 0.000 1.225 158 I HN 0.860 nan 8.210 nan 0.000 0.435 159 A N 4.907 127.701 122.820 -0.043 0.000 5.382 159 A HA -0.319 4.001 4.320 0.000 0.000 0.307 159 A C 1.344 178.923 177.584 -0.009 0.000 1.937 159 A CA 1.850 53.870 52.037 -0.028 0.000 0.715 159 A CB -1.876 17.100 19.000 -0.040 0.000 1.293 159 A HN 0.990 nan 8.150 nan 0.000 0.374 160 T N -1.731 112.819 114.554 -0.006 0.000 3.107 160 T HA 0.534 4.885 4.350 0.000 0.000 0.249 160 T C 0.341 175.056 174.700 0.025 0.000 1.096 160 T CA 0.945 63.051 62.100 0.009 0.000 1.012 160 T CB -0.513 68.358 68.868 0.005 0.000 0.977 160 T HN 0.734 nan 8.240 nan 0.000 0.527 161 L N 0.985 122.226 121.223 0.029 0.000 2.352 161 L HA 0.824 5.164 4.340 0.000 0.000 0.269 161 L C 0.692 177.668 176.870 0.177 0.000 1.034 161 L CA -0.436 54.455 54.840 0.086 0.000 0.806 161 L CB 1.426 43.529 42.059 0.072 0.000 1.244 161 L HN 0.279 nan 8.230 nan 0.000 0.447 162 G N 0.396 109.338 108.800 0.236 0.000 2.659 162 G HA2 0.611 4.571 3.960 0.000 0.000 0.296 162 G HA3 0.611 4.571 3.960 0.000 0.000 0.296 162 G C -1.081 173.885 174.900 0.110 0.000 1.369 162 G CA -0.713 44.518 45.100 0.218 0.000 0.937 162 G HN 0.441 nan 8.290 nan 0.000 0.485 163 I N 1.167 121.673 120.570 -0.106 0.000 2.587 163 I HA 0.030 4.200 4.170 0.000 0.000 0.284 163 I C 0.820 176.881 176.117 -0.092 0.000 1.134 163 I CA -0.065 61.016 61.300 -0.365 0.000 1.410 163 I CB 0.926 38.681 38.000 -0.409 0.000 1.392 163 I HN 0.766 nan 8.210 nan 0.000 0.545 164 W N 8.012 129.140 121.300 -0.288 0.000 2.644 164 W HA 0.193 4.853 4.660 0.000 0.000 0.279 164 W C 0.040 176.432 176.519 -0.210 0.000 1.164 164 W CA 0.383 57.593 57.345 -0.226 0.000 1.457 164 W CB 0.427 29.718 29.460 -0.280 0.000 1.087 164 W HN 0.217 nan 8.180 nan 0.000 0.573 165 K N 0.939 121.089 120.400 -0.416 0.000 2.508 165 K HA 0.287 4.607 4.320 0.000 0.000 0.260 165 K C -1.310 175.068 176.600 -0.370 0.000 0.949 165 K CA -0.672 55.273 56.287 -0.570 0.000 0.834 165 K CB 2.783 34.748 32.500 -0.892 0.000 1.365 165 K HN -0.003 nan 8.250 nan 0.000 0.437 166 E N 2.066 122.069 120.200 -0.329 0.000 2.311 166 E HA 0.358 4.708 4.350 0.000 0.000 0.281 166 E C -1.661 174.769 176.600 -0.284 0.000 0.905 166 E CA -1.028 55.208 56.400 -0.275 0.000 0.778 166 E CB 2.492 32.052 29.700 -0.232 0.000 1.240 166 E HN 0.362 nan 8.360 nan 0.000 0.410 167 K N 3.977 124.172 120.400 -0.340 0.000 2.468 167 K HA 0.522 4.842 4.320 0.000 0.000 0.252 167 K C -1.441 174.799 176.600 -0.600 0.000 0.932 167 K CA -0.738 55.287 56.287 -0.435 0.000 0.794 167 K CB 1.735 33.948 32.500 -0.478 0.000 1.241 167 K HN 0.619 nan 8.250 nan 0.000 0.428 168 I N 5.601 125.892 120.570 -0.466 0.000 2.378 168 I HA 0.403 4.573 4.170 0.000 0.000 0.291 168 I C -1.117 174.839 176.117 -0.268 0.000 0.992 168 I CA -0.869 60.210 61.300 -0.367 0.000 1.154 168 I CB 1.036 38.933 38.000 -0.171 0.000 1.315 168 I HN 0.622 nan 8.210 nan 0.000 0.448 169 Y N 3.070 123.351 120.300 -0.032 0.000 2.482 169 Y HA 0.709 5.259 4.550 0.000 0.000 0.334 169 Y C 0.538 176.426 175.900 -0.020 0.000 1.091 169 Y CA -0.903 57.182 58.100 -0.025 0.000 1.027 169 Y CB 1.186 39.632 38.460 -0.024 0.000 1.306 169 Y HN 0.798 nan 8.280 nan 0.000 0.446 170 G N 2.804 111.710 108.800 0.176 0.000 2.561 170 G HA2 -0.358 3.602 3.960 0.000 0.000 0.289 170 G HA3 -0.358 3.602 3.960 0.000 0.000 0.289 170 G C 0.201 175.146 174.900 0.076 0.000 1.169 170 G CA 0.605 45.761 45.100 0.093 0.000 0.980 170 G HN 1.556 nan 8.290 nan 0.000 0.550 171 I N -0.437 120.172 120.570 0.065 0.000 3.736 171 I HA 0.649 4.819 4.170 0.000 0.000 0.338 171 I C 0.376 176.520 176.117 0.045 0.000 1.558 171 I CA 0.350 61.673 61.300 0.039 0.000 1.147 171 I CB 0.055 38.067 38.000 0.020 0.000 1.275 171 I HN 0.867 nan 8.210 nan 0.000 0.454 172 S N 0.542 116.291 115.700 0.082 0.000 2.651 172 S HA 0.670 5.140 4.470 0.000 0.000 0.279 172 S C -0.917 173.691 174.600 0.014 0.000 1.148 172 S CA -0.816 57.427 58.200 0.071 0.000 0.837 172 S CB 2.697 65.972 63.200 0.124 0.000 1.138 172 S HN 0.373 nan 8.310 nan 0.000 0.478 173 K N 0.906 121.285 120.400 -0.035 0.000 2.468 173 K HA 0.676 4.996 4.320 0.000 0.000 0.252 173 K C -2.027 174.509 176.600 -0.107 0.000 0.932 173 K CA -0.749 55.454 56.287 -0.141 0.000 0.794 173 K CB 2.130 34.561 32.500 -0.116 0.000 1.241 173 K HN 0.590 nan 8.250 nan 0.000 0.428 174 V N 3.044 122.844 119.914 -0.191 0.000 2.417 174 V HA 0.426 4.546 4.120 0.000 0.000 0.291 174 V C -0.674 175.338 176.094 -0.136 0.000 1.024 174 V CA -0.518 61.724 62.300 -0.097 0.000 0.861 174 V CB 1.789 33.584 31.823 -0.046 0.000 0.985 174 V HN 0.859 nan 8.190 nan 0.000 0.436 175 T N 4.384 118.890 114.554 -0.080 0.000 2.824 175 T HA 0.600 4.950 4.350 0.000 0.000 0.282 175 T C -0.543 174.100 174.700 -0.095 0.000 0.993 175 T CA -0.419 61.595 62.100 -0.143 0.000 0.967 175 T CB 1.711 70.499 68.868 -0.133 0.000 0.960 175 T HN 0.323 nan 8.240 nan 0.000 0.441 176 V N 4.036 123.857 119.914 -0.154 0.000 2.409 176 V HA 0.458 4.578 4.120 0.000 0.000 0.291 176 V C -1.109 174.938 176.094 -0.078 0.000 1.020 176 V CA -0.940 61.353 62.300 -0.012 0.000 0.848 176 V CB 0.800 32.696 31.823 0.121 0.000 0.990 176 V HN 0.801 nan 8.190 nan 0.000 0.430 177 Y N 3.604 123.920 120.300 0.028 0.000 2.387 177 Y HA 0.742 5.292 4.550 0.000 0.000 0.330 177 Y C 0.300 176.165 175.900 -0.059 0.000 1.133 177 Y CA -0.574 57.528 58.100 0.004 0.000 1.152 177 Y CB 2.130 40.586 38.460 -0.007 0.000 1.215 177 Y HN 0.568 nan 8.280 nan 0.000 0.466 178 V N -0.771 119.175 119.914 0.054 0.000 3.159 178 V HA 0.571 4.691 4.120 0.000 0.000 0.308 178 V C -0.914 175.171 176.094 -0.016 0.000 1.190 178 V CA -1.447 60.779 62.300 -0.124 0.000 1.037 178 V CB 1.852 33.313 31.823 -0.604 0.000 1.060 178 V HN 0.811 nan 8.190 nan 0.000 0.437 179 N N 0.955 119.658 118.700 0.005 0.000 2.424 179 N HA 0.191 4.931 4.740 0.000 0.000 0.257 179 N C 1.225 176.747 175.510 0.020 0.000 1.250 179 N CA 0.187 53.250 53.050 0.022 0.000 0.946 179 N CB 0.810 39.306 38.487 0.015 0.000 1.175 179 N HN 0.951 nan 8.380 nan 0.000 0.477 180 E N -0.137 120.074 120.200 0.018 0.000 2.160 180 E HA -0.170 4.180 4.350 0.000 0.000 0.195 180 E C 1.151 177.757 176.600 0.011 0.000 0.991 180 E CA 1.122 57.534 56.400 0.021 0.000 0.810 180 E CB -0.236 29.476 29.700 0.020 0.000 0.742 180 E HN 0.666 nan 8.360 nan 0.000 0.466 181 G N 0.606 109.394 108.800 -0.020 0.000 3.314 181 G HA2 -0.051 3.909 3.960 0.000 0.000 0.238 181 G HA3 -0.051 3.909 3.960 0.000 0.000 0.238 181 G C -0.331 174.456 174.900 -0.187 0.000 1.184 181 G CA -0.440 44.618 45.100 -0.070 0.000 0.806 181 G HN 0.250 nan 8.290 nan 0.000 0.536 182 H N 0.774 119.716 119.070 -0.213 0.000 3.004 182 H HA 0.164 4.720 4.556 0.000 0.000 0.316 182 H C 0.337 175.543 175.328 -0.203 0.000 1.014 182 H CA 0.073 55.950 56.048 -0.284 0.000 1.454 182 H CB 0.121 29.703 29.762 -0.300 0.000 1.472 182 H HN 0.426 nan 8.280 nan 0.000 0.571 183 H N 3.833 122.682 119.070 -0.369 0.000 2.629 183 H HA 0.073 4.629 4.556 0.000 0.000 0.357 183 H C 0.499 175.798 175.328 -0.048 0.000 1.121 183 H CA -0.497 55.460 56.048 -0.151 0.000 1.406 183 H CB 0.475 30.109 29.762 -0.213 0.000 1.456 183 H HN 0.737 nan 8.280 nan 0.000 0.579 184 H N 1.928 121.123 119.070 0.209 0.000 2.929 184 H HA 0.027 4.583 4.556 0.000 0.000 0.358 184 H C -0.555 174.979 175.328 0.344 0.000 1.111 184 H CA 0.158 56.356 56.048 0.249 0.000 1.409 184 H CB 0.318 30.203 29.762 0.204 0.000 1.373 184 H HN 0.681 nan 8.280 nan 0.000 0.610 185 H N 1.239 120.337 119.070 0.046 0.000 2.525 185 H HA 0.134 4.690 4.556 0.000 0.000 0.340 185 H C 0.773 176.107 175.328 0.010 0.000 1.168 185 H CA -0.849 55.168 56.048 -0.051 0.000 1.247 185 H CB 1.240 31.007 29.762 0.007 0.000 1.568 185 H HN 0.759 nan 8.280 nan 0.000 0.536 186 H N 0.401 119.546 119.070 0.125 0.000 2.639 186 H HA 0.123 4.679 4.556 0.000 0.000 0.373 186 H C -0.600 174.846 175.328 0.197 0.000 1.372 186 H CA -0.087 56.073 56.048 0.188 0.000 1.448 186 H CB 0.664 30.495 29.762 0.115 0.000 1.544 186 H HN 0.606 nan 8.280 nan 0.000 0.615 187 H N 0.000 119.192 119.070 0.204 0.000 2.539 187 H HA 0.000 4.556 4.556 0.000 0.000 0.296 187 H CA 0.000 56.130 56.048 0.137 0.000 1.023 187 H CB 0.000 29.838 29.762 0.127 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496