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 2bj3_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELIRFSISIP SKLLEKFDQI IEEIGYENRS EAIRDLIRDF IIRHEWEVGN DATA SEQUENCE EEVAGTITIV YNHDEGDVVK ALLDLQHEYL DEIISSLHVH MDEHNCLEVI DATA SEQUENCE VVKGEAKKIK MIADKLLSLK GVKHGKLVMT STGKELV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.614 176.600 0.024 0.000 1.382 2 E CA 0.000 56.410 56.400 0.017 0.000 0.976 2 E CB 0.000 29.709 29.700 0.016 0.000 0.812 3 L N 2.982 124.224 121.223 0.031 0.000 2.367 3 L HA 0.329 4.659 4.340 -0.017 0.000 0.275 3 L C 0.314 177.217 176.870 0.055 0.000 1.129 3 L CA -0.056 54.812 54.840 0.046 0.000 0.839 3 L CB 0.610 42.696 42.059 0.045 0.000 1.133 3 L HN 0.076 nan 8.230 nan 0.000 0.453 4 I N 3.815 124.434 120.570 0.082 0.000 2.377 4 I HA 0.356 4.515 4.170 -0.017 0.000 0.293 4 I C 0.125 176.366 176.117 0.206 0.000 0.987 4 I CA -0.388 60.972 61.300 0.101 0.000 1.185 4 I CB 1.658 39.688 38.000 0.050 0.000 1.341 4 I HN 0.661 nan 8.210 nan 0.000 0.455 5 R N 6.882 127.490 120.500 0.180 0.000 2.393 5 R HA 0.652 4.981 4.340 -0.017 0.000 0.310 5 R C -1.520 174.948 176.300 0.280 0.000 0.968 5 R CA -0.282 55.927 56.100 0.182 0.000 0.867 5 R CB 1.069 31.410 30.300 0.068 0.000 1.124 5 R HN 0.460 nan 8.270 nan 0.000 0.450 6 F N 0.178 120.118 119.950 -0.016 0.000 2.643 6 F HA 0.559 5.076 4.527 -0.017 0.000 0.314 6 F C -1.026 174.761 175.800 -0.022 0.000 1.096 6 F CA -1.332 56.655 58.000 -0.020 0.000 0.953 6 F CB 1.504 40.489 39.000 -0.026 0.000 1.345 6 F HN 0.334 nan 8.300 nan 0.000 0.468 7 S N 1.889 117.614 115.700 0.042 0.000 2.489 7 S HA 0.828 5.288 4.470 -0.017 0.000 0.291 7 S C -0.628 173.958 174.600 -0.023 0.000 1.151 7 S CA -0.622 57.545 58.200 -0.054 0.000 1.082 7 S CB 0.290 63.488 63.200 -0.003 0.000 1.019 7 S HN 0.811 nan 8.310 nan 0.000 0.492 8 I N 1.250 121.761 120.570 -0.098 0.000 2.828 8 I HA 0.695 4.855 4.170 -0.017 0.000 0.302 8 I C -0.550 175.533 176.117 -0.057 0.000 1.101 8 I CA -0.770 60.496 61.300 -0.056 0.000 1.031 8 I CB 2.222 40.159 38.000 -0.104 0.000 1.231 8 I HN 0.512 nan 8.210 nan 0.000 0.427 9 S N 6.015 121.691 115.700 -0.040 0.000 2.438 9 S HA 0.680 5.140 4.470 -0.017 0.000 0.316 9 S C -0.698 173.870 174.600 -0.052 0.000 1.084 9 S CA -0.599 57.577 58.200 -0.040 0.000 1.107 9 S CB 0.351 63.535 63.200 -0.026 0.000 0.981 9 S HN 0.471 nan 8.310 nan 0.000 0.466 10 I N 6.179 126.715 120.570 -0.057 0.000 2.545 10 I HA 0.473 4.632 4.170 -0.017 0.000 0.292 10 I C -1.985 174.106 176.117 -0.043 0.000 1.040 10 I CA -2.438 58.823 61.300 -0.066 0.000 1.068 10 I CB 1.484 39.429 38.000 -0.092 0.000 1.251 10 I HN 0.522 nan 8.210 nan 0.000 0.424 11 P HA 0.085 nan 4.420 nan 0.000 0.268 11 P C 0.822 178.114 177.300 -0.014 0.000 1.205 11 P CA 0.031 63.117 63.100 -0.024 0.000 0.771 11 P CB 1.065 32.752 31.700 -0.022 0.000 0.858 12 S N 2.016 117.711 115.700 -0.007 0.000 2.374 12 S HA -0.201 4.258 4.470 -0.017 0.000 0.227 12 S C 1.813 176.419 174.600 0.010 0.000 1.037 12 S CA 1.356 59.557 58.200 0.001 0.000 1.024 12 S CB -0.435 62.766 63.200 0.000 0.000 0.861 12 S HN 0.433 nan 8.310 nan 0.000 0.456 13 K N 0.520 120.925 120.400 0.008 0.000 2.057 13 K HA -0.006 4.304 4.320 -0.017 0.000 0.206 13 K C 2.144 178.759 176.600 0.025 0.000 1.050 13 K CA 1.093 57.389 56.287 0.014 0.000 0.935 13 K CB -0.837 31.668 32.500 0.009 0.000 0.715 13 K HN 0.442 nan 8.250 nan 0.000 0.439 14 L N 1.151 122.384 121.223 0.017 0.000 2.046 14 L HA -0.145 4.185 4.340 -0.017 0.000 0.208 14 L C 2.281 179.192 176.870 0.070 0.000 1.077 14 L CA 1.228 56.083 54.840 0.025 0.000 0.747 14 L CB -0.731 41.318 42.059 -0.017 0.000 0.896 14 L HN 0.124 nan 8.230 nan 0.000 0.432 15 L N -0.307 120.949 121.223 0.055 0.000 2.079 15 L HA -0.221 4.109 4.340 -0.017 0.000 0.210 15 L C 2.383 179.330 176.870 0.128 0.000 1.081 15 L CA 1.774 56.680 54.840 0.110 0.000 0.752 15 L CB -0.721 41.371 42.059 0.056 0.000 0.896 15 L HN 0.442 nan 8.230 nan 0.000 0.433 16 E N -0.867 119.377 120.200 0.073 0.000 2.028 16 E HA -0.275 4.065 4.350 -0.017 0.000 0.191 16 E C 2.112 178.746 176.600 0.056 0.000 0.988 16 E CA 1.232 57.662 56.400 0.050 0.000 0.799 16 E CB -0.198 29.520 29.700 0.030 0.000 0.755 16 E HN 0.221 nan 8.360 nan 0.000 0.447 17 K N 0.788 121.231 120.400 0.072 0.000 2.097 17 K HA -0.155 4.155 4.320 -0.017 0.000 0.206 17 K C 1.737 178.405 176.600 0.113 0.000 1.049 17 K CA 0.893 57.223 56.287 0.073 0.000 0.933 17 K CB -0.360 32.183 32.500 0.072 0.000 0.717 17 K HN 0.062 nan 8.250 nan 0.000 0.442 18 F N 1.677 121.619 119.950 -0.013 0.000 2.084 18 F HA -0.161 4.356 4.527 -0.017 0.000 0.296 18 F C 1.577 177.368 175.800 -0.014 0.000 1.111 18 F CA 1.833 59.821 58.000 -0.020 0.000 1.224 18 F CB -0.491 38.486 39.000 -0.038 0.000 0.991 18 F HN 0.097 nan 8.300 nan 0.000 0.471 19 D N -0.001 120.348 120.400 -0.086 0.000 2.149 19 D HA -0.248 4.382 4.640 -0.017 0.000 0.198 19 D C 2.207 178.422 176.300 -0.141 0.000 0.990 19 D CA 1.434 55.328 54.000 -0.176 0.000 0.839 19 D CB -0.603 40.166 40.800 -0.051 0.000 0.948 19 D HN 0.511 nan 8.370 nan 0.000 0.460 20 Q N 0.236 119.995 119.800 -0.068 0.000 2.030 20 Q HA -0.161 4.168 4.340 -0.017 0.000 0.204 20 Q C 2.202 178.166 176.000 -0.060 0.000 0.986 20 Q CA 1.137 56.913 55.803 -0.045 0.000 0.843 20 Q CB 0.015 28.747 28.738 -0.011 0.000 0.904 20 Q HN 0.167 nan 8.270 nan 0.000 0.420 21 I N 1.123 121.653 120.570 -0.067 0.000 2.226 21 I HA -0.262 3.898 4.170 -0.017 0.000 0.245 21 I C 2.409 178.476 176.117 -0.084 0.000 1.100 21 I CA 0.916 62.185 61.300 -0.051 0.000 1.374 21 I CB -1.133 36.860 38.000 -0.011 0.000 1.057 21 I HN 0.344 nan 8.210 nan 0.000 0.413 22 I N 1.037 121.473 120.570 -0.225 0.000 2.194 22 I HA -0.286 3.874 4.170 -0.017 0.000 0.246 22 I C 2.619 178.709 176.117 -0.045 0.000 1.093 22 I CA 1.532 62.722 61.300 -0.182 0.000 1.355 22 I CB -1.333 36.406 38.000 -0.435 0.000 1.046 22 I HN 0.281 nan 8.210 nan 0.000 0.413 23 E N 1.429 121.587 120.200 -0.071 0.000 2.017 23 E HA -0.273 4.067 4.350 -0.017 0.000 0.193 23 E C 2.108 178.690 176.600 -0.030 0.000 0.997 23 E CA 1.886 58.261 56.400 -0.042 0.000 0.804 23 E CB -0.242 29.432 29.700 -0.042 0.000 0.757 23 E HN 0.388 nan 8.360 nan 0.000 0.448 24 E N 0.207 120.390 120.200 -0.029 0.000 2.049 24 E HA -0.191 4.149 4.350 -0.017 0.000 0.198 24 E C 2.120 178.704 176.600 -0.028 0.000 1.007 24 E CA 2.037 58.423 56.400 -0.024 0.000 0.809 24 E CB -0.430 29.260 29.700 -0.017 0.000 0.749 24 E HN 0.455 nan 8.360 nan 0.000 0.450 25 I N -1.244 119.316 120.570 -0.018 0.000 2.163 25 I HA -0.190 3.970 4.170 -0.017 0.000 0.243 25 I C 1.831 177.879 176.117 -0.116 0.000 1.085 25 I CA 1.530 62.805 61.300 -0.042 0.000 1.347 25 I CB -0.199 37.818 38.000 0.028 0.000 1.044 25 I HN 0.532 nan 8.210 nan 0.000 0.408 26 G N -1.485 107.254 108.800 -0.103 0.000 2.273 26 G HA2 -0.185 3.765 3.960 -0.017 0.000 0.162 26 G HA3 -0.185 3.765 3.960 -0.017 0.000 0.162 26 G C 0.012 174.826 174.900 -0.143 0.000 1.006 26 G CA -0.672 44.348 45.100 -0.133 0.000 0.704 26 G HN 0.192 nan 8.290 nan 0.000 0.487 27 Y N 1.694 121.958 120.300 -0.060 0.000 2.597 27 Y HA 0.273 4.812 4.550 -0.017 0.000 0.336 27 Y C 1.874 177.739 175.900 -0.058 0.000 1.216 27 Y CA 0.423 58.489 58.100 -0.057 0.000 1.463 27 Y CB 0.699 39.111 38.460 -0.081 0.000 1.303 27 Y HN 0.054 nan 8.280 nan 0.000 0.576 28 E N 1.616 121.894 120.200 0.131 0.000 2.076 28 E HA -0.095 4.245 4.350 -0.017 0.000 0.190 28 E C -0.189 176.437 176.600 0.043 0.000 0.979 28 E CA 1.001 57.437 56.400 0.059 0.000 0.807 28 E CB -0.119 29.609 29.700 0.047 0.000 0.761 28 E HN 0.802 nan 8.360 nan 0.000 0.454 29 N N -2.067 116.666 118.700 0.054 0.000 2.934 29 N HA 0.238 4.968 4.740 -0.017 0.000 0.253 29 N C 0.232 175.730 175.510 -0.021 0.000 1.466 29 N CA -0.699 52.356 53.050 0.008 0.000 0.858 29 N CB 0.963 39.455 38.487 0.009 0.000 1.459 29 N HN -0.324 nan 8.380 nan 0.000 0.532 30 R N -0.162 120.328 120.500 -0.017 0.000 2.073 30 R HA -0.041 4.289 4.340 -0.017 0.000 0.234 30 R C 1.494 177.806 176.300 0.021 0.000 1.134 30 R CA 1.939 58.064 56.100 0.042 0.000 0.952 30 R CB -0.593 29.770 30.300 0.105 0.000 0.850 30 R HN 0.590 nan 8.270 nan 0.000 0.433 31 S N 0.851 116.544 115.700 -0.011 0.000 2.368 31 S HA -0.264 4.196 4.470 -0.017 0.000 0.226 31 S C 1.880 176.475 174.600 -0.007 0.000 1.044 31 S CA 1.783 59.969 58.200 -0.022 0.000 1.062 31 S CB -0.287 62.901 63.200 -0.020 0.000 0.931 31 S HN 0.452 nan 8.310 nan 0.000 0.440 32 E N 0.824 121.030 120.200 0.010 0.000 2.160 32 E HA -0.169 4.171 4.350 -0.017 0.000 0.195 32 E C 1.956 178.529 176.600 -0.044 0.000 0.991 32 E CA 1.070 57.500 56.400 0.051 0.000 0.810 32 E CB -0.211 29.572 29.700 0.137 0.000 0.742 32 E HN 0.501 nan 8.360 nan 0.000 0.466 33 A N 0.889 123.541 122.820 -0.280 0.000 1.874 33 A HA -0.028 4.282 4.320 -0.017 0.000 0.214 33 A C 2.145 179.596 177.584 -0.221 0.000 1.189 33 A CA 0.871 52.476 52.037 -0.720 0.000 0.615 33 A CB -0.437 18.087 19.000 -0.794 0.000 0.830 33 A HN 0.303 nan 8.150 nan 0.000 0.443 34 I N -0.675 119.867 120.570 -0.046 0.000 2.361 34 I HA -0.230 3.930 4.170 -0.017 0.000 0.251 34 I C 2.694 178.801 176.117 -0.016 0.000 1.133 34 I CA 1.276 62.557 61.300 -0.032 0.000 1.413 34 I CB -0.313 37.657 38.000 -0.050 0.000 1.073 34 I HN 0.368 nan 8.210 nan 0.000 0.424 35 R N 1.135 121.635 120.500 0.001 0.000 2.073 35 R HA -0.210 4.119 4.340 -0.017 0.000 0.234 35 R C 1.704 178.027 176.300 0.039 0.000 1.134 35 R CA 2.161 58.282 56.100 0.034 0.000 0.952 35 R CB -0.226 30.102 30.300 0.046 0.000 0.850 35 R HN 0.276 nan 8.270 nan 0.000 0.433 36 D N 0.548 120.973 120.400 0.041 0.000 2.144 36 D HA -0.125 4.504 4.640 -0.017 0.000 0.199 36 D C 1.979 178.317 176.300 0.063 0.000 0.984 36 D CA 0.954 55.000 54.000 0.076 0.000 0.834 36 D CB -0.117 40.772 40.800 0.148 0.000 0.955 36 D HN 0.254 nan 8.370 nan 0.000 0.465 37 L N 0.111 121.354 121.223 0.034 0.000 2.056 37 L HA -0.087 4.242 4.340 -0.017 0.000 0.207 37 L C 2.401 179.304 176.870 0.055 0.000 1.078 37 L CA 0.713 55.575 54.840 0.038 0.000 0.749 37 L CB -0.303 41.750 42.059 -0.011 0.000 0.901 37 L HN 0.049 nan 8.230 nan 0.000 0.433 38 I N -0.373 120.215 120.570 0.029 0.000 2.252 38 I HA -0.291 3.869 4.170 -0.017 0.000 0.245 38 I C 2.870 179.052 176.117 0.109 0.000 1.102 38 I CA 1.160 62.490 61.300 0.050 0.000 1.385 38 I CB -0.293 37.720 38.000 0.023 0.000 1.064 38 I HN 0.236 nan 8.210 nan 0.000 0.414 39 R N 0.934 121.474 120.500 0.066 0.000 2.081 39 R HA -0.201 4.129 4.340 -0.017 0.000 0.235 39 R C 1.817 178.127 176.300 0.017 0.000 1.131 39 R CA 1.960 58.083 56.100 0.038 0.000 0.960 39 R CB -0.129 30.189 30.300 0.029 0.000 0.856 39 R HN 0.272 nan 8.270 nan 0.000 0.436 40 D N -0.264 120.162 120.400 0.043 0.000 2.144 40 D HA -0.164 4.466 4.640 -0.017 0.000 0.200 40 D C 1.498 177.812 176.300 0.022 0.000 0.978 40 D CA 0.946 54.954 54.000 0.013 0.000 0.833 40 D CB -0.260 40.573 40.800 0.055 0.000 0.961 40 D HN 0.226 nan 8.370 nan 0.000 0.470 41 F N 1.160 121.078 119.950 -0.054 0.000 2.102 41 F HA -0.134 4.383 4.527 -0.016 0.000 0.298 41 F C 2.122 177.892 175.800 -0.050 0.000 1.105 41 F CA 1.194 59.169 58.000 -0.043 0.000 1.239 41 F CB -0.108 38.867 39.000 -0.040 0.000 0.991 41 F HN -0.137 nan 8.300 nan 0.000 0.474 42 I N 0.208 120.789 120.570 0.019 0.000 2.226 42 I HA -0.315 3.845 4.170 -0.017 0.000 0.245 42 I C 2.309 178.298 176.117 -0.212 0.000 1.100 42 I CA 1.348 62.598 61.300 -0.083 0.000 1.374 42 I CB -0.436 37.568 38.000 0.007 0.000 1.057 42 I HN 0.181 nan 8.210 nan 0.000 0.413 43 I N 0.251 120.646 120.570 -0.292 0.000 2.226 43 I HA -0.270 3.889 4.170 -0.017 0.000 0.245 43 I C 2.699 178.358 176.117 -0.763 0.000 1.100 43 I CA 1.361 62.307 61.300 -0.590 0.000 1.374 43 I CB -0.364 37.254 38.000 -0.638 0.000 1.057 43 I HN 0.154 nan 8.210 nan 0.000 0.413 44 R N -0.629 119.597 120.500 -0.456 0.000 2.073 44 R HA -0.160 4.169 4.340 -0.017 0.000 0.229 44 R C 2.464 178.659 176.300 -0.176 0.000 1.120 44 R CA 1.047 57.000 56.100 -0.245 0.000 0.967 44 R CB -0.500 29.726 30.300 -0.122 0.000 0.862 44 R HN 0.478 nan 8.270 nan 0.000 0.436 45 H N 1.761 120.603 119.070 -0.381 0.000 2.321 45 H HA -0.160 4.386 4.556 -0.016 0.000 0.300 45 H C 1.843 177.068 175.328 -0.171 0.000 1.087 45 H CA 2.171 58.021 56.048 -0.329 0.000 1.319 45 H CB 0.176 29.636 29.762 -0.504 0.000 1.379 45 H HN 0.397 nan 8.280 nan 0.000 0.501 46 E N -0.080 120.023 120.200 -0.162 0.000 2.058 46 E HA -0.219 4.121 4.350 -0.017 0.000 0.194 46 E C 2.149 178.735 176.600 -0.022 0.000 0.997 46 E CA 1.170 57.499 56.400 -0.119 0.000 0.801 46 E CB -0.797 28.841 29.700 -0.102 0.000 0.746 46 E HN 0.411 nan 8.360 nan 0.000 0.450 47 W N 1.944 123.182 121.300 -0.102 0.000 2.325 47 W HA -0.132 4.520 4.660 -0.013 0.000 0.299 47 W C 2.256 178.708 176.519 -0.112 0.000 1.215 47 W CA 1.322 58.616 57.345 -0.086 0.000 1.244 47 W CB -0.709 28.713 29.460 -0.064 0.000 1.140 47 W HN 0.399 nan 8.180 nan 0.000 0.523 48 E N 0.440 120.680 120.200 0.066 0.000 2.028 48 E HA -0.173 4.166 4.350 -0.017 0.000 0.190 48 E C 2.161 178.705 176.600 -0.094 0.000 0.984 48 E CA 2.102 58.480 56.400 -0.037 0.000 0.800 48 E CB -0.246 29.396 29.700 -0.096 0.000 0.758 48 E HN 0.033 nan 8.360 nan 0.000 0.448 49 V N -1.169 118.622 119.914 -0.205 0.000 2.490 49 V HA -0.023 4.087 4.120 -0.017 0.000 0.250 49 V C 2.019 178.072 176.094 -0.068 0.000 1.061 49 V CA 1.869 64.070 62.300 -0.166 0.000 1.064 49 V CB -0.919 30.761 31.823 -0.239 0.000 0.670 49 V HN 0.284 nan 8.190 nan 0.000 0.461 50 G N 0.143 108.923 108.800 -0.033 0.000 3.141 50 G HA2 -0.029 3.920 3.960 -0.017 0.000 0.218 50 G HA3 -0.029 3.920 3.960 -0.017 0.000 0.218 50 G C 0.652 175.557 174.900 0.008 0.000 1.170 50 G CA 0.195 45.298 45.100 0.005 0.000 0.769 50 G HN 0.731 nan 8.290 nan 0.000 0.546 51 N N 0.956 119.654 118.700 -0.002 0.000 2.702 51 N HA -0.195 4.535 4.740 -0.017 0.000 0.261 51 N C 0.269 175.770 175.510 -0.015 0.000 0.965 51 N CA 0.693 53.739 53.050 -0.007 0.000 0.795 51 N CB -0.824 37.658 38.487 -0.009 0.000 0.909 51 N HN 0.616 nan 8.380 nan 0.000 0.546 52 E N -0.080 120.112 120.200 -0.014 0.000 2.371 52 E HA 0.063 4.403 4.350 -0.017 0.000 0.257 52 E C 0.065 176.586 176.600 -0.131 0.000 1.134 52 E CA -0.491 55.872 56.400 -0.061 0.000 0.919 52 E CB 0.440 30.108 29.700 -0.052 0.000 1.025 52 E HN 0.349 nan 8.360 nan 0.000 0.438 53 E N 1.114 121.226 120.200 -0.148 0.000 2.289 53 E HA 0.203 4.542 4.350 -0.017 0.000 0.278 53 E C -1.175 175.265 176.600 -0.268 0.000 1.032 53 E CA -0.404 55.900 56.400 -0.160 0.000 0.854 53 E CB 0.785 30.417 29.700 -0.114 0.000 1.046 53 E HN 0.320 nan 8.360 nan 0.000 0.409 54 V N 0.997 120.757 119.914 -0.256 0.000 3.049 54 V HA 0.966 5.076 4.120 -0.017 0.000 0.309 54 V C -0.652 175.317 176.094 -0.208 0.000 1.148 54 V CA -0.791 61.307 62.300 -0.336 0.000 0.990 54 V CB 1.559 33.105 31.823 -0.461 0.000 1.039 54 V HN 0.749 nan 8.190 nan 0.000 0.430 55 A N 1.112 123.815 122.820 -0.194 0.000 2.356 55 A HA 1.107 5.417 4.320 -0.017 0.000 0.323 55 A C 0.265 177.790 177.584 -0.098 0.000 1.119 55 A CA -0.045 51.923 52.037 -0.116 0.000 0.790 55 A CB 1.554 20.501 19.000 -0.088 0.000 1.273 55 A HN 2.523 nan 8.150 nan 0.000 0.452 56 G N -0.651 108.114 108.800 -0.058 0.000 2.348 56 G HA2 0.666 4.615 3.960 -0.017 0.000 0.296 56 G HA3 0.666 4.615 3.960 -0.017 0.000 0.296 56 G C -0.769 174.121 174.900 -0.016 0.000 1.258 56 G CA 0.325 45.406 45.100 -0.031 0.000 0.868 56 G HN 1.707 nan 8.290 nan 0.000 0.488 57 T N -1.854 112.698 114.554 -0.002 0.000 2.900 57 T HA 0.716 5.056 4.350 -0.017 0.000 0.303 57 T C -0.979 173.724 174.700 0.006 0.000 1.142 57 T CA -0.588 61.515 62.100 0.004 0.000 1.007 57 T CB 1.957 70.833 68.868 0.014 0.000 1.156 57 T HN 0.667 nan 8.240 nan 0.000 0.490 58 I N 1.975 122.548 120.570 0.006 0.000 2.382 58 I HA 0.389 4.549 4.170 -0.017 0.000 0.286 58 I C -0.124 176.006 176.117 0.022 0.000 1.002 58 I CA -0.592 60.711 61.300 0.005 0.000 1.135 58 I CB 1.915 39.910 38.000 -0.008 0.000 1.288 58 I HN 0.674 nan 8.210 nan 0.000 0.448 59 T N 7.638 122.206 114.554 0.024 0.000 2.795 59 T HA 0.673 5.012 4.350 -0.017 0.000 0.282 59 T C -0.235 174.494 174.700 0.049 0.000 0.980 59 T CA -0.342 61.783 62.100 0.043 0.000 1.012 59 T CB 0.921 69.816 68.868 0.045 0.000 0.936 59 T HN 0.500 nan 8.240 nan 0.000 0.457 60 I N 0.026 120.653 120.570 0.095 0.000 2.534 60 I HA 0.741 4.901 4.170 -0.017 0.000 0.288 60 I C -1.083 175.162 176.117 0.213 0.000 1.077 60 I CA -1.254 60.127 61.300 0.137 0.000 1.051 60 I CB 1.717 39.801 38.000 0.139 0.000 1.234 60 I HN 0.211 nan 8.210 nan 0.000 0.425 61 V N 7.139 127.160 119.914 0.179 0.000 2.394 61 V HA 0.570 4.680 4.120 -0.017 0.000 0.282 61 V C -0.605 175.599 176.094 0.183 0.000 1.031 61 V CA -0.230 62.135 62.300 0.108 0.000 0.881 61 V CB 1.190 33.061 31.823 0.079 0.000 0.982 61 V HN 0.793 nan 8.190 nan 0.000 0.451 62 Y N 1.704 122.026 120.300 0.037 0.000 2.655 62 Y HA 0.499 5.039 4.550 -0.017 0.000 0.336 62 Y C -0.546 175.397 175.900 0.072 0.000 1.154 62 Y CA -1.460 56.672 58.100 0.053 0.000 1.055 62 Y CB 1.535 40.032 38.460 0.062 0.000 1.295 62 Y HN 0.484 nan 8.280 nan 0.000 0.465 63 N N 1.688 120.543 118.700 0.258 0.000 2.415 63 N HA 0.033 4.763 4.740 -0.017 0.000 0.246 63 N C 0.588 176.317 175.510 0.365 0.000 1.078 63 N CA -0.415 52.760 53.050 0.209 0.000 0.942 63 N CB 0.309 38.854 38.487 0.097 0.000 1.140 63 N HN 0.898 nan 8.380 nan 0.000 0.501 64 H N 2.601 121.784 119.070 0.189 0.000 2.561 64 H HA -0.014 4.532 4.556 -0.017 0.000 0.278 64 H C -0.069 175.388 175.328 0.215 0.000 1.014 64 H CA 0.722 56.946 56.048 0.294 0.000 1.211 64 H CB 0.347 30.246 29.762 0.228 0.000 1.365 64 H HN 0.594 nan 8.280 nan 0.000 0.594 65 D N 0.462 120.727 120.400 -0.225 0.000 2.348 65 D HA -0.035 4.595 4.640 -0.017 0.000 0.211 65 D C 1.693 177.971 176.300 -0.037 0.000 0.998 65 D CA 0.412 54.290 54.000 -0.204 0.000 0.873 65 D CB 0.873 41.596 40.800 -0.129 0.000 0.925 65 D HN 0.724 nan 8.370 nan 0.000 0.524 66 E N 0.637 120.852 120.200 0.025 0.000 2.357 66 E HA 0.157 4.496 4.350 -0.017 0.000 0.190 66 E C 1.081 177.707 176.600 0.044 0.000 1.022 66 E CA -0.024 56.395 56.400 0.031 0.000 1.068 66 E CB 0.051 29.769 29.700 0.030 0.000 1.465 66 E HN -0.025 nan 8.360 nan 0.000 0.503 67 G N 0.960 109.802 108.800 0.071 0.000 2.707 67 G HA2 -0.140 3.810 3.960 -0.017 0.000 0.231 67 G HA3 -0.140 3.810 3.960 -0.017 0.000 0.231 67 G C -0.014 174.883 174.900 -0.005 0.000 1.246 67 G CA 0.400 45.514 45.100 0.023 0.000 0.852 67 G HN 0.456 nan 8.290 nan 0.000 0.584 68 D N 0.750 121.124 120.400 -0.044 0.000 2.349 68 D HA 0.006 4.636 4.640 -0.017 0.000 0.214 68 D C 2.537 178.783 176.300 -0.091 0.000 1.063 68 D CA -0.110 53.864 54.000 -0.045 0.000 0.847 68 D CB 0.482 41.261 40.800 -0.035 0.000 0.933 68 D HN 0.180 nan 8.370 nan 0.000 0.513 69 V N 1.381 121.186 119.914 -0.181 0.000 2.277 69 V HA -0.404 3.706 4.120 -0.017 0.000 0.261 69 V C 2.725 178.707 176.094 -0.187 0.000 1.091 69 V CA 2.030 64.153 62.300 -0.294 0.000 1.090 69 V CB -1.097 30.261 31.823 -0.774 0.000 0.704 69 V HN 0.125 nan 8.190 nan 0.000 0.455 70 V N -0.221 119.614 119.914 -0.132 0.000 2.250 70 V HA -0.366 3.744 4.120 -0.017 0.000 0.250 70 V C 2.450 178.516 176.094 -0.047 0.000 1.060 70 V CA 2.637 64.902 62.300 -0.059 0.000 1.030 70 V CB -0.950 30.866 31.823 -0.012 0.000 0.643 70 V HN 0.567 nan 8.190 nan 0.000 0.445 71 K N 0.914 121.286 120.400 -0.047 0.000 2.001 71 K HA -0.101 4.208 4.320 -0.017 0.000 0.208 71 K C 2.279 178.851 176.600 -0.047 0.000 1.048 71 K CA 1.834 58.094 56.287 -0.044 0.000 0.932 71 K CB -0.617 31.860 32.500 -0.038 0.000 0.715 71 K HN 0.413 nan 8.250 nan 0.000 0.437 72 A N 1.769 124.558 122.820 -0.052 0.000 1.986 72 A HA -0.159 4.150 4.320 -0.017 0.000 0.220 72 A C 2.409 179.978 177.584 -0.024 0.000 1.171 72 A CA 1.481 53.493 52.037 -0.041 0.000 0.640 72 A CB -0.565 18.402 19.000 -0.055 0.000 0.811 72 A HN 0.353 nan 8.150 nan 0.000 0.451 73 L N -1.582 119.623 121.223 -0.030 0.000 2.027 73 L HA -0.137 4.193 4.340 -0.017 0.000 0.206 73 L C 2.529 179.423 176.870 0.039 0.000 1.074 73 L CA 1.136 55.976 54.840 0.000 0.000 0.745 73 L CB -0.449 41.605 42.059 -0.007 0.000 0.898 73 L HN 0.455 nan 8.230 nan 0.000 0.433 74 L N 0.081 121.317 121.223 0.021 0.000 1.989 74 L HA -0.278 4.052 4.340 -0.017 0.000 0.211 74 L C 2.081 178.958 176.870 0.012 0.000 1.071 74 L CA 1.980 56.846 54.840 0.043 0.000 0.749 74 L CB -0.680 41.364 42.059 -0.024 0.000 0.890 74 L HN 0.239 nan 8.230 nan 0.000 0.431 75 D N -0.442 119.918 120.400 -0.066 0.000 2.106 75 D HA -0.240 4.389 4.640 -0.017 0.000 0.191 75 D C 2.321 178.666 176.300 0.075 0.000 0.997 75 D CA 1.868 55.822 54.000 -0.076 0.000 0.834 75 D CB -0.453 40.320 40.800 -0.044 0.000 0.956 75 D HN 0.357 nan 8.370 nan 0.000 0.448 76 L N 0.142 121.434 121.223 0.114 0.000 2.131 76 L HA -0.170 4.159 4.340 -0.017 0.000 0.210 76 L C 2.178 179.202 176.870 0.255 0.000 1.092 76 L CA 0.716 55.683 54.840 0.212 0.000 0.759 76 L CB -0.209 41.919 42.059 0.114 0.000 0.903 76 L HN -0.007 nan 8.230 nan 0.000 0.435 77 Q N -0.913 119.016 119.800 0.216 0.000 2.515 77 Q HA -0.146 4.184 4.340 -0.017 0.000 0.212 77 Q C 1.400 177.526 176.000 0.210 0.000 0.970 77 Q CA 1.348 57.272 55.803 0.201 0.000 0.941 77 Q CB -0.030 28.810 28.738 0.171 0.000 0.998 77 Q HN 0.511 nan 8.270 nan 0.000 0.518 78 H N -1.235 117.869 119.070 0.057 0.000 2.368 78 H HA 0.180 4.735 4.556 -0.003 0.000 0.311 78 H C 1.453 176.771 175.328 -0.016 0.000 1.042 78 H CA 1.227 57.286 56.048 0.018 0.000 1.377 78 H CB 0.012 29.777 29.762 0.005 0.000 1.473 78 H HN 0.359 nan 8.280 nan 0.000 0.593 79 E N 0.248 120.499 120.200 0.085 0.000 2.110 79 E HA -0.152 4.188 4.350 -0.017 0.000 0.193 79 E C -0.279 176.133 176.600 -0.314 0.000 0.988 79 E CA 0.933 57.225 56.400 -0.180 0.000 0.804 79 E CB 0.172 29.658 29.700 -0.358 0.000 0.745 79 E HN 0.476 nan 8.360 nan 0.000 0.458 80 Y N 0.840 121.158 120.300 0.028 0.000 2.635 80 Y HA 0.179 4.718 4.550 -0.018 0.000 0.373 80 Y C 0.370 176.271 175.900 0.002 0.000 1.000 80 Y CA -0.653 57.453 58.100 0.010 0.000 1.219 80 Y CB 0.455 38.920 38.460 0.008 0.000 1.294 80 Y HN 0.071 nan 8.280 nan 0.000 0.612 81 L N -2.817 118.456 121.223 0.083 0.000 2.599 81 L HA 0.252 4.582 4.340 -0.017 0.000 0.230 81 L C 0.970 177.857 176.870 0.029 0.000 1.141 81 L CA 1.046 55.908 54.840 0.036 0.000 0.877 81 L CB -0.154 41.884 42.059 -0.035 0.000 1.009 81 L HN 0.248 nan 8.230 nan 0.000 0.447 82 D N -0.009 120.420 120.400 0.048 0.000 2.338 82 D HA -0.075 4.555 4.640 -0.017 0.000 0.224 82 D C 1.796 178.120 176.300 0.039 0.000 0.967 82 D CA 0.763 54.782 54.000 0.031 0.000 0.896 82 D CB 0.327 41.142 40.800 0.024 0.000 1.028 82 D HN 0.357 nan 8.370 nan 0.000 0.493 83 E N -0.145 120.098 120.200 0.073 0.000 2.216 83 E HA 0.131 4.471 4.350 -0.017 0.000 0.192 83 E C 0.190 176.802 176.600 0.021 0.000 0.988 83 E CA 0.447 56.874 56.400 0.045 0.000 0.834 83 E CB 0.250 29.987 29.700 0.061 0.000 0.772 83 E HN 0.393 nan 8.360 nan 0.000 0.479 84 I N 1.698 122.293 120.570 0.040 0.000 2.291 84 I HA 0.114 4.274 4.170 -0.017 0.000 0.290 84 I C 0.803 176.932 176.117 0.020 0.000 1.050 84 I CA -0.139 61.175 61.300 0.025 0.000 1.245 84 I CB 0.790 38.815 38.000 0.041 0.000 1.405 84 I HN 0.035 nan 8.210 nan 0.000 0.478 85 I N 3.896 124.472 120.570 0.010 0.000 2.277 85 I HA -0.094 4.066 4.170 -0.017 0.000 0.243 85 I C 0.984 177.108 176.117 0.012 0.000 1.094 85 I CA 0.849 62.154 61.300 0.007 0.000 1.393 85 I CB -0.095 37.906 38.000 0.001 0.000 1.078 85 I HN 0.706 nan 8.210 nan 0.000 0.417 86 S N -1.409 114.301 115.700 0.017 0.000 2.636 86 S HA 0.553 5.013 4.470 -0.017 0.000 0.268 86 S C -0.825 173.796 174.600 0.034 0.000 1.159 86 S CA -0.837 57.378 58.200 0.024 0.000 0.815 86 S CB 2.177 65.390 63.200 0.022 0.000 1.130 86 S HN -0.032 nan 8.310 nan 0.000 0.471 87 S N 0.453 116.181 115.700 0.046 0.000 2.571 87 S HA 0.666 5.126 4.470 -0.017 0.000 0.284 87 S C -1.614 173.035 174.600 0.082 0.000 1.128 87 S CA -0.566 57.673 58.200 0.065 0.000 0.970 87 S CB 1.335 64.580 63.200 0.075 0.000 1.039 87 S HN 0.808 nan 8.310 nan 0.000 0.485 88 L N 3.708 124.983 121.223 0.087 0.000 2.296 88 L HA 0.608 4.938 4.340 -0.017 0.000 0.286 88 L C -0.730 176.222 176.870 0.138 0.000 1.023 88 L CA -0.130 54.765 54.840 0.091 0.000 0.812 88 L CB 0.877 42.967 42.059 0.053 0.000 1.223 88 L HN 0.811 nan 8.230 nan 0.000 0.421 89 H N 3.862 122.968 119.070 0.060 0.000 2.469 89 H HA 0.762 5.307 4.556 -0.017 0.000 0.342 89 H C -1.318 174.041 175.328 0.052 0.000 1.115 89 H CA -0.480 55.614 56.048 0.076 0.000 1.204 89 H CB 1.644 31.466 29.762 0.101 0.000 1.492 89 H HN 0.433 nan 8.280 nan 0.000 0.499 90 V N 2.385 121.950 119.914 -0.582 0.000 2.612 90 V HA 0.320 4.430 4.120 -0.017 0.000 0.301 90 V C -0.812 175.007 176.094 -0.460 0.000 1.059 90 V CA -0.886 61.205 62.300 -0.348 0.000 0.886 90 V CB 1.150 32.866 31.823 -0.178 0.000 1.007 90 V HN 0.901 nan 8.190 nan 0.000 0.426 91 H N 4.792 123.666 119.070 -0.326 0.000 2.782 91 H HA 0.549 5.094 4.556 -0.018 0.000 0.285 91 H C 0.845 176.058 175.328 -0.192 0.000 1.093 91 H CA -0.040 55.850 56.048 -0.263 0.000 1.410 91 H CB 1.654 31.327 29.762 -0.149 0.000 1.439 91 H HN 0.785 nan 8.280 nan 0.000 0.469 92 M N 2.031 121.507 119.600 -0.207 0.000 2.299 92 M HA 0.099 4.569 4.480 -0.017 0.000 0.264 92 M C -0.184 176.075 176.300 -0.068 0.000 1.095 92 M CA 0.863 56.092 55.300 -0.118 0.000 1.165 92 M CB 0.209 32.727 32.600 -0.136 0.000 1.349 92 M HN 0.621 nan 8.290 nan 0.000 0.446 93 D N -2.157 118.189 120.400 -0.090 0.000 2.677 93 D HA 0.152 4.781 4.640 -0.017 0.000 0.298 93 D C 0.240 176.524 176.300 -0.027 0.000 1.250 93 D CA -0.595 53.385 54.000 -0.033 0.000 0.888 93 D CB 0.742 41.527 40.800 -0.025 0.000 1.397 93 D HN -0.087 nan 8.370 nan 0.000 0.461 94 E N -0.577 119.612 120.200 -0.019 0.000 2.181 94 E HA -0.359 3.981 4.350 -0.017 0.000 0.225 94 E C 1.170 177.767 176.600 -0.005 0.000 1.073 94 E CA 2.301 58.671 56.400 -0.051 0.000 0.916 94 E CB -0.193 29.400 29.700 -0.179 0.000 0.793 94 E HN 0.553 nan 8.360 nan 0.000 0.472 95 H N -0.452 118.675 119.070 0.095 0.000 2.297 95 H HA 0.177 4.722 4.556 -0.017 0.000 0.317 95 H C 0.309 175.636 175.328 -0.002 0.000 1.062 95 H CA 0.669 56.804 56.048 0.144 0.000 1.431 95 H CB -0.746 29.061 29.762 0.074 0.000 1.452 95 H HN 0.124 nan 8.280 nan 0.000 0.565 96 N N 1.496 120.220 118.700 0.040 0.000 2.294 96 N HA -0.080 4.650 4.740 -0.017 0.000 0.263 96 N C -0.341 174.912 175.510 -0.428 0.000 1.281 96 N CA 0.524 53.479 53.050 -0.158 0.000 0.846 96 N CB 0.386 38.812 38.487 -0.103 0.000 1.061 96 N HN 0.174 nan 8.380 nan 0.000 0.478 97 C N 2.707 121.644 119.300 -0.605 0.000 2.563 97 C HA 0.598 5.047 4.460 -0.017 0.000 0.314 97 C C 0.225 174.790 174.990 -0.708 0.000 1.199 97 C CA -0.828 57.677 59.018 -0.855 0.000 1.564 97 C CB 1.471 28.480 27.740 -1.218 0.000 2.173 97 C HN 0.636 nan 8.230 nan 0.000 0.485 98 L N 2.565 123.497 121.223 -0.485 0.000 2.365 98 L HA 0.739 5.069 4.340 -0.017 0.000 0.273 98 L C -0.886 175.937 176.870 -0.078 0.000 1.000 98 L CA -0.014 54.703 54.840 -0.206 0.000 0.819 98 L CB 1.652 43.625 42.059 -0.143 0.000 1.284 98 L HN 0.719 nan 8.230 nan 0.000 0.418 99 E N 3.209 123.491 120.200 0.136 0.000 2.234 99 E HA 0.546 4.886 4.350 -0.017 0.000 0.266 99 E C -1.825 174.847 176.600 0.120 0.000 0.877 99 E CA -0.491 56.033 56.400 0.208 0.000 0.758 99 E CB 2.206 32.126 29.700 0.366 0.000 1.170 99 E HN 0.321 nan 8.360 nan 0.000 0.415 100 V N 5.688 125.654 119.914 0.088 0.000 2.407 100 V HA 0.473 4.583 4.120 -0.017 0.000 0.291 100 V C -0.428 175.699 176.094 0.054 0.000 1.018 100 V CA -0.670 61.664 62.300 0.058 0.000 0.842 100 V CB 1.152 32.998 31.823 0.039 0.000 0.996 100 V HN 0.631 nan 8.190 nan 0.000 0.426 101 I N 5.026 125.621 120.570 0.040 0.000 2.330 101 I HA 0.356 4.516 4.170 -0.017 0.000 0.289 101 I C 0.019 176.144 176.117 0.014 0.000 1.001 101 I CA -0.438 60.879 61.300 0.029 0.000 1.193 101 I CB 1.833 39.844 38.000 0.019 0.000 1.345 101 I HN 0.303 nan 8.210 nan 0.000 0.461 102 V N 7.520 127.442 119.914 0.013 0.000 2.427 102 V HA 0.300 4.410 4.120 -0.017 0.000 0.268 102 V C 0.259 176.349 176.094 -0.006 0.000 1.046 102 V CA -0.412 61.889 62.300 0.003 0.000 0.970 102 V CB 0.888 32.714 31.823 0.004 0.000 1.001 102 V HN 0.545 nan 8.190 nan 0.000 0.476 103 V N 2.681 122.584 119.914 -0.019 0.000 2.919 103 V HA 0.869 4.979 4.120 -0.017 0.000 0.316 103 V C -0.569 175.502 176.094 -0.039 0.000 1.077 103 V CA -1.053 61.229 62.300 -0.030 0.000 0.977 103 V CB 1.998 33.794 31.823 -0.046 0.000 1.039 103 V HN 0.834 nan 8.190 nan 0.000 0.441 104 K N 0.887 121.263 120.400 -0.040 0.000 2.587 104 K HA 0.664 4.974 4.320 -0.017 0.000 0.256 104 K C -0.425 176.149 176.600 -0.043 0.000 0.974 104 K CA 0.403 56.660 56.287 -0.051 0.000 0.855 104 K CB 1.517 33.993 32.500 -0.040 0.000 1.292 104 K HN 1.671 nan 8.250 nan 0.000 0.444 105 G N 2.291 111.055 108.800 -0.060 0.000 2.404 105 G HA2 0.053 4.003 3.960 -0.017 0.000 0.253 105 G HA3 0.053 4.003 3.960 -0.017 0.000 0.253 105 G C -1.609 173.255 174.900 -0.060 0.000 1.253 105 G CA -0.911 44.164 45.100 -0.042 0.000 0.917 105 G HN 0.482 nan 8.290 nan 0.000 0.480 106 E N 0.664 120.844 120.200 -0.034 0.000 2.338 106 E HA 0.469 4.809 4.350 -0.017 0.000 0.272 106 E C 1.354 177.927 176.600 -0.044 0.000 1.029 106 E CA 0.091 56.468 56.400 -0.038 0.000 0.872 106 E CB 1.774 31.468 29.700 -0.009 0.000 1.015 106 E HN 0.750 nan 8.360 nan 0.000 0.417 107 A N 4.589 127.374 122.820 -0.057 0.000 1.903 107 A HA -0.305 4.005 4.320 -0.017 0.000 0.219 107 A C 1.781 179.353 177.584 -0.021 0.000 1.191 107 A CA 1.772 53.785 52.037 -0.040 0.000 0.638 107 A CB -0.320 18.678 19.000 -0.004 0.000 0.823 107 A HN 0.606 nan 8.150 nan 0.000 0.451 108 K N -0.443 119.949 120.400 -0.012 0.000 2.097 108 K HA -0.154 4.155 4.320 -0.017 0.000 0.206 108 K C 2.085 178.683 176.600 -0.003 0.000 1.049 108 K CA 1.702 57.985 56.287 -0.006 0.000 0.933 108 K CB -0.171 32.331 32.500 0.003 0.000 0.717 108 K HN 0.496 nan 8.250 nan 0.000 0.442 109 K N 0.379 120.783 120.400 0.007 0.000 2.076 109 K HA 0.003 4.313 4.320 -0.017 0.000 0.204 109 K C 2.051 178.571 176.600 -0.134 0.000 1.051 109 K CA 0.726 57.020 56.287 0.011 0.000 0.949 109 K CB 0.029 32.600 32.500 0.119 0.000 0.726 109 K HN 0.016 nan 8.250 nan 0.000 0.443 110 I N 1.880 122.391 120.570 -0.099 0.000 2.286 110 I HA -0.241 3.918 4.170 -0.017 0.000 0.248 110 I C 2.302 178.350 176.117 -0.114 0.000 1.115 110 I CA 1.423 62.649 61.300 -0.123 0.000 1.392 110 I CB -0.830 37.121 38.000 -0.082 0.000 1.065 110 I HN 0.098 nan 8.210 nan 0.000 0.418 111 K N 1.378 121.735 120.400 -0.072 0.000 2.057 111 K HA -0.116 4.194 4.320 -0.017 0.000 0.207 111 K C 2.144 178.703 176.600 -0.069 0.000 1.049 111 K CA 1.561 57.819 56.287 -0.048 0.000 0.931 111 K CB -0.291 32.196 32.500 -0.021 0.000 0.714 111 K HN 0.168 nan 8.250 nan 0.000 0.440 112 M N -0.138 119.409 119.600 -0.088 0.000 2.086 112 M HA -0.135 4.334 4.480 -0.017 0.000 0.261 112 M C 2.131 178.334 176.300 -0.161 0.000 1.067 112 M CA 1.667 56.913 55.300 -0.089 0.000 1.116 112 M CB -0.380 32.191 32.600 -0.048 0.000 1.348 112 M HN 0.127 nan 8.290 nan 0.000 0.407 113 I N 0.137 120.525 120.570 -0.304 0.000 2.127 113 I HA -0.294 3.866 4.170 -0.017 0.000 0.241 113 I C 2.742 178.763 176.117 -0.161 0.000 1.075 113 I CA 1.412 62.514 61.300 -0.329 0.000 1.334 113 I CB -0.655 37.090 38.000 -0.426 0.000 1.040 113 I HN 0.269 nan 8.210 nan 0.000 0.405 114 A N 0.673 123.420 122.820 -0.121 0.000 1.858 114 A HA -0.250 4.060 4.320 -0.017 0.000 0.216 114 A C 1.981 179.533 177.584 -0.053 0.000 1.190 114 A CA 2.150 54.145 52.037 -0.071 0.000 0.617 114 A CB -0.726 18.244 19.000 -0.050 0.000 0.827 114 A HN 0.374 nan 8.150 nan 0.000 0.443 115 D N -0.478 119.893 120.400 -0.047 0.000 2.158 115 D HA -0.176 4.454 4.640 -0.017 0.000 0.197 115 D C 1.856 178.139 176.300 -0.027 0.000 0.995 115 D CA 1.614 55.597 54.000 -0.028 0.000 0.846 115 D CB -0.238 40.551 40.800 -0.018 0.000 0.941 115 D HN 0.607 nan 8.370 nan 0.000 0.456 116 K N 0.480 120.858 120.400 -0.038 0.000 2.025 116 K HA -0.059 4.250 4.320 -0.017 0.000 0.207 116 K C 2.347 178.927 176.600 -0.033 0.000 1.049 116 K CA 0.557 56.827 56.287 -0.028 0.000 0.933 116 K CB -0.101 32.383 32.500 -0.026 0.000 0.714 116 K HN 0.086 nan 8.250 nan 0.000 0.438 117 L N 1.008 122.204 121.223 -0.046 0.000 2.093 117 L HA -0.177 4.152 4.340 -0.017 0.000 0.208 117 L C 2.357 179.202 176.870 -0.040 0.000 1.085 117 L CA 0.945 55.755 54.840 -0.049 0.000 0.755 117 L CB -0.306 41.723 42.059 -0.050 0.000 0.904 117 L HN 0.223 nan 8.230 nan 0.000 0.435 118 L N -1.388 119.816 121.223 -0.032 0.000 2.095 118 L HA -0.117 4.213 4.340 -0.017 0.000 0.204 118 L C 2.667 179.528 176.870 -0.014 0.000 1.080 118 L CA 1.017 55.843 54.840 -0.024 0.000 0.759 118 L CB -0.560 41.481 42.059 -0.029 0.000 0.914 118 L HN 0.179 nan 8.230 nan 0.000 0.439 119 S N -0.134 115.558 115.700 -0.013 0.000 2.547 119 S HA -0.058 4.402 4.470 -0.017 0.000 0.235 119 S C 0.942 175.538 174.600 -0.006 0.000 0.980 119 S CA 0.012 58.209 58.200 -0.005 0.000 0.941 119 S CB -0.326 62.872 63.200 -0.003 0.000 0.763 119 S HN 0.041 nan 8.310 nan 0.000 0.532 120 L N 1.841 123.055 121.223 -0.015 0.000 2.473 120 L HA 0.302 4.631 4.340 -0.017 0.000 0.265 120 L C 0.243 177.109 176.870 -0.008 0.000 1.243 120 L CA 0.610 55.438 54.840 -0.020 0.000 0.822 120 L CB 0.205 42.237 42.059 -0.046 0.000 1.101 120 L HN 0.019 nan 8.230 nan 0.000 0.507 121 K N 0.520 120.914 120.400 -0.009 0.000 2.143 121 K HA 0.577 4.886 4.320 -0.017 0.000 0.272 121 K C 0.621 177.231 176.600 0.018 0.000 1.001 121 K CA 0.553 56.843 56.287 0.006 0.000 0.915 121 K CB 0.917 33.418 32.500 0.003 0.000 1.047 121 K HN 0.692 nan 8.250 nan 0.000 0.458 122 G N 0.494 109.320 108.800 0.043 0.000 2.258 122 G HA2 -0.243 3.707 3.960 -0.017 0.000 0.233 122 G HA3 -0.243 3.707 3.960 -0.017 0.000 0.233 122 G C -0.218 174.766 174.900 0.141 0.000 1.006 122 G CA -0.037 45.116 45.100 0.088 0.000 0.620 122 G HN 0.437 nan 8.290 nan 0.000 0.511 123 V N 2.514 122.494 119.914 0.109 0.000 2.421 123 V HA 0.194 4.304 4.120 -0.017 0.000 0.271 123 V C 1.639 177.804 176.094 0.118 0.000 1.031 123 V CA 1.268 63.651 62.300 0.138 0.000 1.032 123 V CB 1.060 32.927 31.823 0.073 0.000 1.009 123 V HN 0.482 nan 8.190 nan 0.000 0.477 124 K N 2.925 123.409 120.400 0.140 0.000 2.062 124 K HA 0.036 4.346 4.320 -0.017 0.000 0.205 124 K C 0.526 177.237 176.600 0.186 0.000 1.051 124 K CA 0.988 57.349 56.287 0.123 0.000 0.941 124 K CB 0.107 32.665 32.500 0.097 0.000 0.719 124 K HN 0.789 nan 8.250 nan 0.000 0.440 125 H N -1.820 117.283 119.070 0.056 0.000 3.064 125 H HA 0.484 5.030 4.556 -0.017 0.000 0.352 125 H C -1.303 174.059 175.328 0.057 0.000 1.260 125 H CA -0.255 55.822 56.048 0.048 0.000 1.160 125 H CB 2.170 31.954 29.762 0.036 0.000 1.879 125 H HN 0.189 nan 8.280 nan 0.000 0.544 126 G N 2.247 110.809 108.800 -0.396 0.000 2.519 126 G HA2 0.478 4.428 3.960 -0.017 0.000 0.292 126 G HA3 0.478 4.428 3.960 -0.017 0.000 0.292 126 G C -2.076 172.676 174.900 -0.247 0.000 1.507 126 G CA -0.846 44.129 45.100 -0.209 0.000 0.806 126 G HN 0.586 nan 8.290 nan 0.000 0.523 127 K N -0.196 120.134 120.400 -0.117 0.000 2.568 127 K HA 0.528 4.838 4.320 -0.017 0.000 0.273 127 K C -1.801 174.787 176.600 -0.020 0.000 0.951 127 K CA -0.907 55.335 56.287 -0.074 0.000 0.854 127 K CB 2.466 34.925 32.500 -0.069 0.000 1.424 127 K HN 0.607 nan 8.250 nan 0.000 0.427 128 L N 3.763 124.983 121.223 -0.005 0.000 2.257 128 L HA 0.454 4.783 4.340 -0.017 0.000 0.290 128 L C -1.520 175.372 176.870 0.036 0.000 1.044 128 L CA -0.106 54.739 54.840 0.010 0.000 0.810 128 L CB 1.350 43.413 42.059 0.006 0.000 1.193 128 L HN 0.306 nan 8.230 nan 0.000 0.425 129 V N 7.625 127.563 119.914 0.039 0.000 2.378 129 V HA 0.584 4.694 4.120 -0.017 0.000 0.288 129 V C 0.251 176.381 176.094 0.059 0.000 1.016 129 V CA -0.359 61.978 62.300 0.062 0.000 0.840 129 V CB 1.202 33.059 31.823 0.056 0.000 0.994 129 V HN 0.968 nan 8.190 nan 0.000 0.431 130 M N 3.128 122.789 119.600 0.102 0.000 2.664 130 M HA 0.851 5.321 4.480 -0.017 0.000 0.279 130 M C -0.880 175.471 176.300 0.085 0.000 1.275 130 M CA -0.478 54.850 55.300 0.048 0.000 0.829 130 M CB 2.617 35.206 32.600 -0.018 0.000 1.727 130 M HN 0.427 nan 8.290 nan 0.000 0.459 131 T N -0.916 113.570 114.554 -0.113 0.000 2.900 131 T HA 0.441 4.781 4.350 -0.017 0.000 0.303 131 T C -0.223 174.184 174.700 -0.488 0.000 1.142 131 T CA -0.065 61.946 62.100 -0.148 0.000 1.007 131 T CB 2.291 71.159 68.868 -0.001 0.000 1.156 131 T HN 0.858 nan 8.240 nan 0.000 0.490 132 S N 0.670 116.028 115.700 -0.569 0.000 2.384 132 S HA 0.100 4.559 4.470 -0.017 0.000 0.217 132 S C 1.626 176.098 174.600 -0.213 0.000 1.041 132 S CA 1.455 59.325 58.200 -0.548 0.000 0.948 132 S CB -0.246 62.595 63.200 -0.597 0.000 0.872 132 S HN 0.945 nan 8.310 nan 0.000 0.512 133 T N -3.026 111.482 114.554 -0.077 0.000 3.091 133 T HA 0.519 4.859 4.350 -0.017 0.000 0.277 133 T C 1.150 175.854 174.700 0.007 0.000 0.996 133 T CA 0.749 62.833 62.100 -0.026 0.000 0.897 133 T CB 0.564 69.435 68.868 0.005 0.000 1.109 133 T HN 0.931 nan 8.240 nan 0.000 0.534 134 G N 2.089 110.904 108.800 0.025 0.000 2.176 134 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.232 134 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.232 134 G C 0.818 175.760 174.900 0.069 0.000 0.986 134 G CA 0.295 45.420 45.100 0.042 0.000 0.643 134 G HN 0.533 nan 8.290 nan 0.000 0.522 135 K N -0.185 120.272 120.400 0.096 0.000 2.361 135 K HA 0.171 4.480 4.320 -0.017 0.000 0.196 135 K C 0.291 176.965 176.600 0.123 0.000 1.039 135 K CA 0.636 56.982 56.287 0.098 0.000 1.001 135 K CB 0.297 32.855 32.500 0.097 0.000 0.795 135 K HN 0.387 nan 8.250 nan 0.000 0.495 136 E N 0.694 121.008 120.200 0.189 0.000 2.331 136 E HA 0.277 4.617 4.350 -0.017 0.000 0.275 136 E C -1.615 175.150 176.600 0.275 0.000 0.895 136 E CA -0.806 55.721 56.400 0.211 0.000 0.753 136 E CB 2.340 32.173 29.700 0.222 0.000 1.216 136 E HN -0.129 nan 8.360 nan 0.000 0.434 137 L N 2.684 124.026 121.223 0.199 0.000 2.427 137 L HA 0.400 4.730 4.340 -0.017 0.000 0.264 137 L C -1.351 175.622 176.870 0.171 0.000 0.989 137 L CA -0.513 54.443 54.840 0.194 0.000 0.865 137 L CB 1.286 43.415 42.059 0.117 0.000 1.209 137 L HN 0.336 nan 8.230 nan 0.000 0.430 138 V N 0.000 120.054 119.914 0.234 0.000 2.409 138 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 138 V CA 0.000 62.392 62.300 0.154 0.000 1.235 138 V CB 0.000 31.864 31.823 0.069 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556