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 3f62_1_B DATA FIRST_RESID 0 DATA SEQUENCE GYFGKLESKL SVIRNLNDQV LFIDQGNRPL FEDXXXXXXX XXAPRTIFII DATA SEQUENCE SMYKDSQPRG MAVTISVKSE KISTLSSENK IISFKEMNPP DNIKDTKSDI DATA SEQUENCE IFFQRSVPGH DNKMQFESSS YEGYFLASEK XXXLFKLILK KEDELGDRSI DATA SEQUENCE MFTVQNE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 0 G C 0.000 174.930 174.900 0.050 0.000 0.946 0 G CA 0.000 45.108 45.100 0.014 0.000 0.502 1 Y N -0.636 119.492 120.300 -0.287 0.000 2.670 1 Y HA 0.854 5.394 4.550 -0.016 0.000 0.334 1 Y C -1.991 173.704 175.900 -0.342 0.000 1.185 1 Y CA -2.951 55.001 58.100 -0.247 0.000 1.053 1 Y CB 0.731 39.158 38.460 -0.054 0.000 1.298 1 Y HN 0.382 nan 8.280 nan 0.000 0.459 2 F N 0.603 120.561 119.950 0.014 0.000 2.546 2 F HA 0.839 5.357 4.527 -0.014 0.000 0.320 2 F C 0.436 176.312 175.800 0.126 0.000 1.076 2 F CA -0.890 57.126 58.000 0.027 0.000 0.928 2 F CB 2.729 41.759 39.000 0.050 0.000 1.189 2 F HN 0.887 nan 8.300 nan 0.000 0.465 3 G N 1.784 110.783 108.800 0.331 0.000 2.643 3 G HA2 0.406 4.357 3.960 -0.016 0.000 0.305 3 G HA3 0.406 4.357 3.960 -0.016 0.000 0.305 3 G C -1.723 173.172 174.900 -0.008 0.000 1.387 3 G CA -0.881 44.329 45.100 0.183 0.000 0.982 3 G HN 0.546 nan 8.290 nan 0.000 0.501 4 K N 2.354 122.592 120.400 -0.270 0.000 2.368 4 K HA 0.416 4.727 4.320 -0.016 0.000 0.282 4 K C -0.062 176.311 176.600 -0.379 0.000 1.035 4 K CA -0.138 55.660 56.287 -0.816 0.000 0.973 4 K CB 0.470 32.608 32.500 -0.605 0.000 0.957 4 K HN 0.401 nan 8.250 nan 0.000 0.474 5 L N 1.962 122.971 121.223 -0.356 0.000 2.777 5 L HA 0.378 4.709 4.340 -0.016 0.000 0.241 5 L C 0.305 177.089 176.870 -0.144 0.000 1.854 5 L CA -1.075 53.667 54.840 -0.163 0.000 2.070 5 L CB 0.289 42.296 42.059 -0.088 0.000 2.441 5 L HN 0.626 nan 8.230 nan 0.000 0.587 6 E N -0.099 120.058 120.200 -0.071 0.000 2.392 6 E HA 0.238 4.579 4.350 -0.016 0.000 0.256 6 E C -1.037 175.548 176.600 -0.025 0.000 1.145 6 E CA -0.158 56.219 56.400 -0.039 0.000 0.929 6 E CB 1.100 30.793 29.700 -0.012 0.000 0.998 6 E HN 0.272 nan 8.360 nan 0.000 0.442 7 S N 0.463 116.160 115.700 -0.006 0.000 2.532 7 S HA 0.388 4.849 4.470 -0.016 0.000 0.301 7 S C -0.893 173.726 174.600 0.033 0.000 1.083 7 S CA -0.899 57.312 58.200 0.019 0.000 1.025 7 S CB 1.122 64.331 63.200 0.015 0.000 1.056 7 S HN 0.247 nan 8.310 nan 0.000 0.494 8 K N 2.012 122.444 120.400 0.053 0.000 2.345 8 K HA 0.470 4.781 4.320 -0.016 0.000 0.255 8 K C -1.159 175.480 176.600 0.065 0.000 0.934 8 K CA -0.605 55.716 56.287 0.057 0.000 0.801 8 K CB 1.745 34.287 32.500 0.070 0.000 1.137 8 K HN 0.450 nan 8.250 nan 0.000 0.424 9 L N 2.029 123.284 121.223 0.053 0.000 2.367 9 L HA 0.253 4.584 4.340 -0.016 0.000 0.275 9 L C -0.096 176.819 176.870 0.076 0.000 1.129 9 L CA 0.006 54.879 54.840 0.056 0.000 0.839 9 L CB 0.923 43.000 42.059 0.031 0.000 1.133 9 L HN 0.593 nan 8.230 nan 0.000 0.453 10 S N 1.930 117.693 115.700 0.106 0.000 2.548 10 S HA 0.518 4.979 4.470 -0.016 0.000 0.276 10 S C -0.638 174.066 174.600 0.172 0.000 1.129 10 S CA -0.613 57.666 58.200 0.131 0.000 0.931 10 S CB 2.363 65.648 63.200 0.140 0.000 1.068 10 S HN 0.210 nan 8.310 nan 0.000 0.480 11 V N 3.645 123.651 119.914 0.153 0.000 2.427 11 V HA 0.523 4.633 4.120 -0.016 0.000 0.286 11 V C -0.522 175.672 176.094 0.167 0.000 1.034 11 V CA -0.484 61.925 62.300 0.182 0.000 0.893 11 V CB 1.199 33.104 31.823 0.137 0.000 0.982 11 V HN 0.760 nan 8.190 nan 0.000 0.452 12 I N 5.770 126.435 120.570 0.159 0.000 2.378 12 I HA 0.573 4.733 4.170 -0.016 0.000 0.291 12 I C 0.055 176.323 176.117 0.252 0.000 0.992 12 I CA -0.495 60.880 61.300 0.124 0.000 1.154 12 I CB 1.468 39.387 38.000 -0.135 0.000 1.315 12 I HN 0.474 nan 8.210 nan 0.000 0.448 13 R N 4.034 124.731 120.500 0.329 0.000 2.670 13 R HA 0.410 4.741 4.340 -0.016 0.000 0.289 13 R C -0.595 175.934 176.300 0.383 0.000 0.965 13 R CA -0.954 55.355 56.100 0.348 0.000 0.899 13 R CB 1.825 32.242 30.300 0.195 0.000 1.173 13 R HN 0.661 nan 8.270 nan 0.000 0.456 14 N N 2.319 121.133 118.700 0.189 0.000 2.374 14 N HA 0.032 4.763 4.740 -0.016 0.000 0.284 14 N C 1.190 176.582 175.510 -0.197 0.000 1.280 14 N CA -0.532 52.400 53.050 -0.197 0.000 0.963 14 N CB 0.167 38.247 38.487 -0.677 0.000 1.141 14 N HN 0.666 nan 8.380 nan 0.000 0.565 15 L N -3.348 117.696 121.223 -0.299 0.000 2.191 15 L HA 0.076 4.406 4.340 -0.016 0.000 0.212 15 L C 0.488 177.270 176.870 -0.146 0.000 1.103 15 L CA 1.443 56.158 54.840 -0.209 0.000 0.769 15 L CB -0.536 41.382 42.059 -0.236 0.000 0.908 15 L HN 0.286 nan 8.230 nan 0.000 0.438 16 N N 0.435 119.036 118.700 -0.166 0.000 2.383 16 N HA -0.064 4.667 4.740 -0.016 0.000 0.192 16 N C 0.173 175.623 175.510 -0.099 0.000 1.141 16 N CA 0.850 53.822 53.050 -0.130 0.000 0.851 16 N CB -0.153 38.233 38.487 -0.168 0.000 0.976 16 N HN 0.425 nan 8.380 nan 0.000 0.465 17 D N 0.228 120.588 120.400 -0.066 0.000 3.076 17 D HA -0.182 4.449 4.640 -0.016 0.000 0.218 17 D C -0.666 175.634 176.300 0.001 0.000 1.156 17 D CA 0.834 54.824 54.000 -0.016 0.000 0.921 17 D CB -1.190 39.599 40.800 -0.017 0.000 1.113 17 D HN 0.387 nan 8.370 nan 0.000 0.418 18 Q N -0.308 119.484 119.800 -0.012 0.000 2.259 18 Q HA 0.543 4.874 4.340 -0.016 0.000 0.246 18 Q C -0.116 176.054 176.000 0.283 0.000 0.920 18 Q CA -0.745 55.095 55.803 0.061 0.000 0.895 18 Q CB 2.063 30.775 28.738 -0.044 0.000 1.220 18 Q HN 0.054 nan 8.270 nan 0.000 0.439 19 V N 3.047 123.129 119.914 0.279 0.000 2.439 19 V HA 0.141 4.251 4.120 -0.016 0.000 0.282 19 V C -0.208 176.096 176.094 0.350 0.000 1.039 19 V CA -0.675 61.806 62.300 0.302 0.000 0.913 19 V CB 1.185 33.114 31.823 0.176 0.000 0.983 19 V HN 0.585 nan 8.190 nan 0.000 0.460 20 L N 7.117 128.447 121.223 0.179 0.000 2.453 20 L HA 0.466 4.797 4.340 -0.016 0.000 0.272 20 L C -0.518 176.533 176.870 0.302 0.000 1.182 20 L CA 0.554 55.241 54.840 -0.255 0.000 0.858 20 L CB 0.085 41.771 42.059 -0.623 0.000 1.120 20 L HN 0.618 nan 8.230 nan 0.000 0.474 21 F N 3.790 123.766 119.950 0.043 0.000 2.686 21 F HA 0.540 5.058 4.527 -0.015 0.000 0.311 21 F C -1.231 174.680 175.800 0.186 0.000 1.128 21 F CA -1.517 56.596 58.000 0.187 0.000 0.946 21 F CB 0.809 39.847 39.000 0.063 0.000 1.336 21 F HN 0.402 nan 8.300 nan 0.000 0.457 22 I N 3.482 124.069 120.570 0.028 0.000 2.321 22 I HA 0.254 4.415 4.170 -0.016 0.000 0.291 22 I C -0.677 175.373 176.117 -0.113 0.000 0.998 22 I CA -0.401 60.809 61.300 -0.151 0.000 1.227 22 I CB 0.432 38.200 38.000 -0.386 0.000 1.368 22 I HN 0.848 nan 8.210 nan 0.000 0.466 23 D N 5.522 125.794 120.400 -0.213 0.000 2.451 23 D HA 0.047 4.677 4.640 -0.016 0.000 0.259 23 D C 0.477 176.792 176.300 0.024 0.000 1.201 23 D CA -0.140 53.853 54.000 -0.012 0.000 1.028 23 D CB 0.792 41.551 40.800 -0.069 0.000 1.095 23 D HN 0.585 nan 8.370 nan 0.000 0.539 24 Q N -0.715 119.126 119.800 0.070 0.000 2.368 24 Q HA -0.044 4.287 4.340 -0.016 0.000 0.210 24 Q C 1.336 177.344 176.000 0.014 0.000 0.982 24 Q CA 1.391 57.216 55.803 0.036 0.000 0.884 24 Q CB -0.180 28.586 28.738 0.047 0.000 0.933 24 Q HN 0.700 nan 8.270 nan 0.000 0.460 25 G N 0.020 108.828 108.800 0.013 0.000 3.523 25 G HA2 -0.001 3.950 3.960 -0.016 0.000 0.270 25 G HA3 -0.001 3.950 3.960 -0.016 0.000 0.270 25 G C -0.137 174.771 174.900 0.012 0.000 1.134 25 G CA -0.466 44.641 45.100 0.011 0.000 0.825 25 G HN 0.244 nan 8.290 nan 0.000 0.534 26 N N 0.132 118.831 118.700 -0.002 0.000 2.721 26 N HA -0.157 4.574 4.740 -0.016 0.000 0.249 26 N C 0.017 175.614 175.510 0.145 0.000 1.072 26 N CA 0.896 53.960 53.050 0.024 0.000 0.710 26 N CB -0.852 37.655 38.487 0.033 0.000 0.993 26 N HN 0.563 nan 8.380 nan 0.000 0.547 27 R N 0.744 121.279 120.500 0.059 0.000 2.407 27 R HA 0.397 4.728 4.340 -0.016 0.000 0.303 27 R C -2.312 173.983 176.300 -0.009 0.000 0.981 27 R CA -1.584 54.538 56.100 0.038 0.000 0.905 27 R CB 1.241 31.526 30.300 -0.026 0.000 1.099 27 R HN -0.049 nan 8.270 nan 0.000 0.459 28 P HA 0.158 nan 4.420 nan 0.000 0.280 28 P C -0.854 176.262 177.300 -0.306 0.000 1.300 28 P CA 0.133 63.150 63.100 -0.137 0.000 0.785 28 P CB 0.686 32.213 31.700 -0.289 0.000 0.874 29 L N 3.583 124.488 121.223 -0.529 0.000 2.309 29 L HA 0.582 4.912 4.340 -0.016 0.000 0.261 29 L C -0.049 176.612 176.870 -0.349 0.000 1.021 29 L CA -1.096 53.514 54.840 -0.383 0.000 0.823 29 L CB 1.416 43.211 42.059 -0.440 0.000 1.366 29 L HN 0.162 nan 8.230 nan 0.000 0.423 30 F N 0.149 120.253 119.950 0.258 0.000 2.480 30 F HA 0.478 4.995 4.527 -0.017 0.000 0.329 30 F C 0.088 176.104 175.800 0.361 0.000 1.091 30 F CA -0.494 57.703 58.000 0.329 0.000 0.972 30 F CB 1.928 41.032 39.000 0.173 0.000 1.150 30 F HN 0.437 nan 8.300 nan 0.000 0.467 31 E N 0.616 121.063 120.200 0.413 0.000 2.393 31 E HA 0.431 4.772 4.350 -0.016 0.000 0.273 31 E C -1.644 174.959 176.600 0.005 0.000 0.918 31 E CA -1.090 55.381 56.400 0.120 0.000 0.773 31 E CB 1.840 31.427 29.700 -0.189 0.000 1.275 31 E HN 0.301 nan 8.360 nan 0.000 0.451 43 P HA -0.067 nan 4.420 nan 0.000 0.222 43 P C 1.053 178.250 177.300 -0.172 0.000 1.153 43 P CA 0.857 63.891 63.100 -0.109 0.000 0.798 43 P CB 0.199 31.842 31.700 -0.095 0.000 0.796 44 R N -0.117 120.305 120.500 -0.131 0.000 2.307 44 R HA 0.027 4.357 4.340 -0.016 0.000 0.199 44 R C 1.781 177.989 176.300 -0.154 0.000 1.000 44 R CA 1.405 57.414 56.100 -0.152 0.000 1.023 44 R CB -0.540 29.759 30.300 -0.001 0.000 0.908 44 R HN 0.300 nan 8.270 nan 0.000 0.473 45 T N -2.314 112.182 114.554 -0.096 0.000 3.069 45 T HA 0.210 4.550 4.350 -0.016 0.000 0.252 45 T C 0.563 175.231 174.700 -0.054 0.000 1.053 45 T CA -0.224 61.891 62.100 0.024 0.000 0.964 45 T CB 0.275 69.204 68.868 0.101 0.000 1.005 45 T HN -0.167 nan 8.240 nan 0.000 0.532 46 I N 2.742 123.162 120.570 -0.251 0.000 2.291 46 I HA 0.434 4.594 4.170 -0.016 0.000 0.290 46 I C -0.650 175.261 176.117 -0.343 0.000 1.050 46 I CA -2.091 59.112 61.300 -0.161 0.000 1.245 46 I CB -0.589 37.344 38.000 -0.112 0.000 1.405 46 I HN 0.143 nan 8.210 nan 0.000 0.478 47 F N 6.220 126.160 119.950 -0.017 0.000 2.399 47 F HA 0.495 5.013 4.527 -0.015 0.000 0.334 47 F C 0.677 176.469 175.800 -0.014 0.000 1.097 47 F CA -0.625 57.358 58.000 -0.028 0.000 1.076 47 F CB 1.300 40.266 39.000 -0.055 0.000 1.162 47 F HN 0.200 nan 8.300 nan 0.000 0.495 48 I N 4.549 125.207 120.570 0.146 0.000 2.307 48 I HA 0.289 4.449 4.170 -0.016 0.000 0.289 48 I C -0.552 175.638 176.117 0.121 0.000 1.021 48 I CA -0.153 61.206 61.300 0.099 0.000 1.224 48 I CB 0.625 38.656 38.000 0.052 0.000 1.376 48 I HN 0.370 nan 8.210 nan 0.000 0.470 49 I N 5.641 126.279 120.570 0.113 0.000 2.307 49 I HA 0.234 4.394 4.170 -0.016 0.000 0.289 49 I C -0.039 176.148 176.117 0.117 0.000 1.021 49 I CA -0.005 61.366 61.300 0.119 0.000 1.224 49 I CB 1.021 39.105 38.000 0.140 0.000 1.376 49 I HN 0.514 nan 8.210 nan 0.000 0.470 50 S N 7.629 123.413 115.700 0.140 0.000 2.442 50 S HA 0.555 5.016 4.470 -0.016 0.000 0.297 50 S C -0.139 174.563 174.600 0.170 0.000 1.131 50 S CA -0.712 57.556 58.200 0.113 0.000 1.092 50 S CB 1.261 64.537 63.200 0.127 0.000 0.998 50 S HN 0.469 nan 8.310 nan 0.000 0.478 51 M N 3.342 122.984 119.600 0.070 0.000 2.277 51 M HA 0.412 4.882 4.480 -0.016 0.000 0.350 51 M C -1.373 174.940 176.300 0.022 0.000 1.180 51 M CA -0.164 55.207 55.300 0.119 0.000 1.103 51 M CB 0.641 33.289 32.600 0.081 0.000 1.577 51 M HN 0.569 nan 8.290 nan 0.000 0.459 52 Y N 1.725 122.065 120.300 0.067 0.000 2.409 52 Y HA 0.370 4.909 4.550 -0.018 0.000 0.343 52 Y C -0.149 175.843 175.900 0.154 0.000 0.973 52 Y CA -1.097 57.063 58.100 0.101 0.000 1.064 52 Y CB 1.493 40.005 38.460 0.088 0.000 1.207 52 Y HN 0.495 nan 8.280 nan 0.000 0.452 53 K N 0.951 121.481 120.400 0.217 0.000 2.168 53 K HA 0.447 4.757 4.320 -0.016 0.000 0.258 53 K C -1.133 175.562 176.600 0.158 0.000 1.010 53 K CA -0.716 55.657 56.287 0.144 0.000 0.929 53 K CB 1.051 33.570 32.500 0.032 0.000 0.998 53 K HN 0.441 nan 8.250 nan 0.000 0.479 54 D N 0.373 120.795 120.400 0.038 0.000 2.787 54 D HA 0.057 4.687 4.640 -0.016 0.000 0.246 54 D C 0.392 176.562 176.300 -0.217 0.000 1.150 54 D CA -0.680 53.220 54.000 -0.166 0.000 0.864 54 D CB 2.038 42.823 40.800 -0.025 0.000 1.481 54 D HN 0.602 nan 8.370 nan 0.000 0.509 55 S N 2.542 118.033 115.700 -0.349 0.000 2.522 55 S HA -0.084 4.376 4.470 -0.016 0.000 0.227 55 S C 0.797 175.323 174.600 -0.124 0.000 0.986 55 S CA 0.324 58.391 58.200 -0.222 0.000 0.929 55 S CB 0.008 63.081 63.200 -0.212 0.000 0.769 55 S HN 0.528 nan 8.310 nan 0.000 0.529 56 Q N 2.017 121.726 119.800 -0.151 0.000 2.721 56 Q HA 0.381 4.712 4.340 -0.016 0.000 0.257 56 Q C -2.982 172.980 176.000 -0.063 0.000 1.070 56 Q CA -2.660 53.089 55.803 -0.090 0.000 0.910 56 Q CB 0.939 29.624 28.738 -0.089 0.000 1.163 56 Q HN 0.206 nan 8.270 nan 0.000 0.501 57 P HA 0.013 nan 4.420 nan 0.000 0.262 57 P C -0.439 176.850 177.300 -0.017 0.000 1.199 57 P CA 0.375 63.472 63.100 -0.003 0.000 0.763 57 P CB 0.741 32.440 31.700 -0.002 0.000 0.790 58 R N 1.765 122.258 120.500 -0.013 0.000 2.507 58 R HA 0.446 4.776 4.340 -0.016 0.000 0.230 58 R C 0.755 176.950 176.300 -0.176 0.000 0.897 58 R CA 0.047 56.060 56.100 -0.145 0.000 1.006 58 R CB 0.990 31.104 30.300 -0.309 0.000 1.341 58 R HN 0.660 nan 8.270 nan 0.000 0.604 59 G N 0.409 109.202 108.800 -0.011 0.000 2.315 59 G HA2 0.095 4.045 3.960 -0.016 0.000 0.294 59 G HA3 0.095 4.045 3.960 -0.016 0.000 0.294 59 G C -1.625 173.455 174.900 0.300 0.000 1.300 59 G CA -0.962 44.187 45.100 0.080 0.000 0.843 59 G HN 0.014 nan 8.290 nan 0.000 0.527 60 M N 1.531 121.297 119.600 0.277 0.000 2.350 60 M HA 0.572 5.043 4.480 -0.016 0.000 0.338 60 M C 0.519 177.033 176.300 0.356 0.000 1.559 60 M CA -0.138 55.328 55.300 0.277 0.000 1.217 60 M CB -0.101 32.611 32.600 0.185 0.000 1.808 60 M HN 0.988 nan 8.290 nan 0.000 0.458 61 A N 5.737 128.754 122.820 0.327 0.000 2.301 61 A HA 0.657 4.967 4.320 -0.016 0.000 0.298 61 A C -0.582 177.064 177.584 0.104 0.000 1.185 61 A CA -0.569 51.524 52.037 0.094 0.000 0.830 61 A CB 0.525 19.607 19.000 0.137 0.000 1.112 61 A HN 0.953 nan 8.150 nan 0.000 0.508 62 V N 0.376 120.305 119.914 0.025 0.000 3.007 62 V HA 0.932 5.043 4.120 -0.016 0.000 0.311 62 V C -0.164 175.964 176.094 0.058 0.000 1.120 62 V CA -0.090 62.302 62.300 0.153 0.000 0.980 62 V CB 1.527 33.493 31.823 0.239 0.000 1.033 62 V HN 1.212 nan 8.190 nan 0.000 0.429 63 T N 0.684 115.319 114.554 0.134 0.000 2.918 63 T HA 0.827 5.168 4.350 -0.016 0.000 0.286 63 T C -0.501 174.264 174.700 0.108 0.000 1.026 63 T CA -0.654 61.501 62.100 0.092 0.000 1.031 63 T CB 1.598 70.517 68.868 0.085 0.000 1.046 63 T HN 0.783 nan 8.240 nan 0.000 0.479 64 I N 2.589 123.195 120.570 0.060 0.000 2.418 64 I HA 0.495 4.656 4.170 -0.016 0.000 0.287 64 I C 0.066 176.281 176.117 0.163 0.000 1.008 64 I CA -0.644 60.671 61.300 0.025 0.000 1.104 64 I CB 1.916 39.770 38.000 -0.244 0.000 1.264 64 I HN 0.980 nan 8.210 nan 0.000 0.438 65 S N 5.254 121.082 115.700 0.214 0.000 2.661 65 S HA 0.857 5.317 4.470 -0.016 0.000 0.285 65 S C -1.102 173.563 174.600 0.109 0.000 1.138 65 S CA -0.832 57.486 58.200 0.196 0.000 0.855 65 S CB 2.643 65.909 63.200 0.109 0.000 1.136 65 S HN 0.414 nan 8.310 nan 0.000 0.484 66 V N 0.582 120.451 119.914 -0.075 0.000 2.891 66 V HA 0.656 4.766 4.120 -0.016 0.000 0.304 66 V C -1.607 174.327 176.094 -0.268 0.000 1.171 66 V CA -0.674 61.433 62.300 -0.322 0.000 0.943 66 V CB 2.033 33.432 31.823 -0.707 0.000 1.037 66 V HN 1.151 nan 8.190 nan 0.000 0.427 67 K N 3.985 124.242 120.400 -0.238 0.000 2.292 67 K HA 0.637 4.947 4.320 -0.016 0.000 0.270 67 K C -0.341 176.151 176.600 -0.181 0.000 1.062 67 K CA 0.207 56.392 56.287 -0.171 0.000 0.916 67 K CB 1.162 33.593 32.500 -0.117 0.000 1.166 67 K HN 0.842 nan 8.250 nan 0.000 0.458 68 S N 3.382 118.977 115.700 -0.175 0.000 2.204 68 S HA 0.227 4.687 4.470 -0.016 0.000 0.147 68 S C -0.128 174.408 174.600 -0.107 0.000 1.711 68 S CA -0.486 57.626 58.200 -0.148 0.000 1.274 68 S CB 0.233 63.325 63.200 -0.181 0.000 1.257 68 S HN 0.919 nan 8.310 nan 0.000 0.404 69 E N -0.068 120.082 120.200 -0.084 0.000 4.174 69 E HA -0.169 4.171 4.350 -0.016 0.000 0.374 69 E C -0.330 176.235 176.600 -0.059 0.000 0.582 69 E CA 1.238 57.600 56.400 -0.063 0.000 1.359 69 E CB -0.685 28.981 29.700 -0.057 0.000 1.820 69 E HN 0.632 nan 8.360 nan 0.000 0.388 70 K N -0.628 119.728 120.400 -0.073 0.000 2.617 70 K HA 0.466 4.776 4.320 -0.016 0.000 0.293 70 K C -1.066 175.485 176.600 -0.081 0.000 1.034 70 K CA -0.720 55.530 56.287 -0.061 0.000 0.884 70 K CB 0.843 33.316 32.500 -0.046 0.000 1.541 70 K HN -0.081 nan 8.250 nan 0.000 0.409 71 I N 1.414 121.947 120.570 -0.061 0.000 2.342 71 I HA 0.188 4.349 4.170 -0.016 0.000 0.291 71 I C -0.151 175.932 176.117 -0.056 0.000 1.010 71 I CA 0.338 61.598 61.300 -0.065 0.000 1.308 71 I CB 1.320 39.301 38.000 -0.032 0.000 1.400 71 I HN 0.310 nan 8.210 nan 0.000 0.488 72 S N 3.643 119.284 115.700 -0.097 0.000 2.503 72 S HA 0.622 5.083 4.470 -0.016 0.000 0.301 72 S C -0.337 174.327 174.600 0.107 0.000 1.087 72 S CA -0.719 57.453 58.200 -0.046 0.000 1.042 72 S CB 1.692 64.746 63.200 -0.243 0.000 1.043 72 S HN 0.551 nan 8.310 nan 0.000 0.489 73 T N 2.867 117.561 114.554 0.232 0.000 2.807 73 T HA 0.398 4.739 4.350 -0.016 0.000 0.279 73 T C -0.341 174.530 174.700 0.285 0.000 0.993 73 T CA -0.502 61.748 62.100 0.249 0.000 0.970 73 T CB 0.951 69.892 68.868 0.121 0.000 0.950 73 T HN 0.386 nan 8.240 nan 0.000 0.441 74 L N 3.289 124.622 121.223 0.183 0.000 2.453 74 L HA 0.455 4.786 4.340 -0.016 0.000 0.272 74 L C 0.358 177.251 176.870 0.037 0.000 1.182 74 L CA 0.726 55.483 54.840 -0.137 0.000 0.858 74 L CB 0.807 42.663 42.059 -0.338 0.000 1.120 74 L HN 0.644 nan 8.230 nan 0.000 0.474 75 S N 1.403 117.093 115.700 -0.017 0.000 2.536 75 S HA 0.536 4.997 4.470 -0.016 0.000 0.287 75 S C 0.226 174.871 174.600 0.075 0.000 1.101 75 S CA -0.089 58.133 58.200 0.036 0.000 0.950 75 S CB 1.502 64.698 63.200 -0.007 0.000 1.056 75 S HN 0.730 nan 8.310 nan 0.000 0.481 76 S N 2.237 117.975 115.700 0.064 0.000 2.574 76 S HA 0.277 4.738 4.470 -0.016 0.000 0.242 76 S C 0.181 174.841 174.600 0.100 0.000 0.982 76 S CA -0.468 57.788 58.200 0.094 0.000 0.977 76 S CB -0.268 63.002 63.200 0.116 0.000 0.814 76 S HN 0.788 nan 8.310 nan 0.000 0.464 77 E N 1.970 122.199 120.200 0.048 0.000 2.465 77 E HA 0.027 4.367 4.350 -0.016 0.000 0.260 77 E C -0.087 176.540 176.600 0.045 0.000 0.980 77 E CA 0.386 56.822 56.400 0.060 0.000 0.927 77 E CB -0.103 29.604 29.700 0.012 0.000 0.934 77 E HN 0.602 nan 8.360 nan 0.000 0.459 78 N N 3.570 122.317 118.700 0.078 0.000 2.741 78 N HA -0.249 4.482 4.740 -0.016 0.000 0.251 78 N C -0.435 174.974 175.510 -0.168 0.000 1.112 78 N CA 0.789 53.830 53.050 -0.015 0.000 0.750 78 N CB -0.545 37.932 38.487 -0.017 0.000 1.119 78 N HN 0.722 nan 8.380 nan 0.000 0.561 79 K N -2.029 118.171 120.400 -0.333 0.000 3.472 79 K HA -0.216 4.095 4.320 -0.016 0.000 0.315 79 K C -0.594 175.884 176.600 -0.204 0.000 1.320 79 K CA 1.173 57.137 56.287 -0.538 0.000 0.962 79 K CB -0.631 31.462 32.500 -0.677 0.000 1.251 79 K HN 0.347 nan 8.250 nan 0.000 0.443 80 I N 1.815 122.321 120.570 -0.107 0.000 2.412 80 I HA 0.268 4.429 4.170 -0.016 0.000 0.296 80 I C 0.752 176.850 176.117 -0.033 0.000 0.987 80 I CA -1.002 60.267 61.300 -0.052 0.000 1.180 80 I CB 1.048 39.024 38.000 -0.041 0.000 1.340 80 I HN -0.092 nan 8.210 nan 0.000 0.455 81 I N 5.121 125.670 120.570 -0.034 0.000 2.416 81 I HA 0.278 4.439 4.170 -0.016 0.000 0.288 81 I C 0.709 176.749 176.117 -0.129 0.000 1.051 81 I CA 0.308 61.562 61.300 -0.076 0.000 1.375 81 I CB 0.398 38.335 38.000 -0.104 0.000 1.407 81 I HN 0.735 nan 8.210 nan 0.000 0.516 82 S N 5.597 121.194 115.700 -0.172 0.000 2.656 82 S HA 0.676 5.137 4.470 -0.016 0.000 0.273 82 S C -1.001 173.441 174.600 -0.264 0.000 1.168 82 S CA -0.832 57.266 58.200 -0.169 0.000 0.817 82 S CB 1.667 64.839 63.200 -0.047 0.000 1.146 82 S HN 0.161 nan 8.310 nan 0.000 0.475 83 F N 1.373 121.310 119.950 -0.023 0.000 2.404 83 F HA 0.577 5.095 4.527 -0.015 0.000 0.339 83 F C 0.744 176.538 175.800 -0.010 0.000 1.105 83 F CA -0.404 57.587 58.000 -0.015 0.000 1.087 83 F CB 1.564 40.552 39.000 -0.020 0.000 1.143 83 F HN 0.447 nan 8.300 nan 0.000 0.491 84 K N 1.651 122.169 120.400 0.197 0.000 2.164 84 K HA 0.226 4.536 4.320 -0.016 0.000 0.258 84 K C -0.576 176.079 176.600 0.092 0.000 0.951 84 K CA -0.851 55.500 56.287 0.107 0.000 0.844 84 K CB 1.770 34.307 32.500 0.062 0.000 1.099 84 K HN 0.574 nan 8.250 nan 0.000 0.435 85 E N 4.998 125.229 120.200 0.051 0.000 1.865 85 E HA 0.101 4.442 4.350 -0.016 0.000 0.269 85 E C -0.817 175.796 176.600 0.021 0.000 1.177 85 E CA 0.024 56.438 56.400 0.024 0.000 0.932 85 E CB 0.102 29.807 29.700 0.008 0.000 1.066 85 E HN 0.427 nan 8.360 nan 0.000 0.405 86 M N 1.083 120.698 119.600 0.026 0.000 2.660 86 M HA 0.331 4.802 4.480 -0.016 0.000 0.281 86 M C -1.655 174.663 176.300 0.031 0.000 1.131 86 M CA -0.900 54.416 55.300 0.026 0.000 0.858 86 M CB 1.154 33.771 32.600 0.029 0.000 1.732 86 M HN -0.101 nan 8.290 nan 0.000 0.516 87 N N 2.246 120.964 118.700 0.030 0.000 2.488 87 N HA 0.492 5.223 4.740 -0.016 0.000 0.274 87 N C -2.580 172.968 175.510 0.062 0.000 1.111 87 N CA -0.813 52.262 53.050 0.041 0.000 0.974 87 N CB 1.020 39.528 38.487 0.034 0.000 1.089 87 N HN 0.409 nan 8.380 nan 0.000 0.465 88 P HA 0.009 nan 4.420 nan 0.000 0.258 88 P C -2.460 174.941 177.300 0.168 0.000 1.187 88 P CA -0.603 62.579 63.100 0.137 0.000 0.767 88 P CB 0.015 31.833 31.700 0.198 0.000 0.770 89 P HA 0.082 nan 4.420 nan 0.000 0.274 89 P C 0.131 177.561 177.300 0.215 0.000 1.237 89 P CA -0.060 63.130 63.100 0.150 0.000 0.793 89 P CB 0.979 32.749 31.700 0.116 0.000 0.977 90 D N 0.034 120.517 120.400 0.138 0.000 2.178 90 D HA -0.068 4.563 4.640 -0.016 0.000 0.201 90 D C 0.041 176.454 176.300 0.188 0.000 0.980 90 D CA 1.658 55.724 54.000 0.111 0.000 0.842 90 D CB -0.154 40.684 40.800 0.064 0.000 0.948 90 D HN 0.466 nan 8.370 nan 0.000 0.472 91 N N -0.888 117.946 118.700 0.223 0.000 2.249 91 N HA 0.466 5.197 4.740 -0.016 0.000 0.296 91 N C -1.069 174.601 175.510 0.267 0.000 1.051 91 N CA -0.469 52.752 53.050 0.286 0.000 0.815 91 N CB 2.692 41.340 38.487 0.268 0.000 1.487 91 N HN -0.188 nan 8.380 nan 0.000 0.475 92 I N 1.891 122.653 120.570 0.321 0.000 2.382 92 I HA 0.249 4.410 4.170 -0.016 0.000 0.285 92 I C 0.820 177.128 176.117 0.318 0.000 1.007 92 I CA -0.450 60.994 61.300 0.239 0.000 1.142 92 I CB 1.611 39.670 38.000 0.097 0.000 1.289 92 I HN 0.465 nan 8.210 nan 0.000 0.453 93 K N 2.795 123.315 120.400 0.201 0.000 2.432 93 K HA 0.040 4.350 4.320 -0.016 0.000 0.196 93 K C -0.150 176.528 176.600 0.130 0.000 1.038 93 K CA 0.338 56.718 56.287 0.155 0.000 0.986 93 K CB 0.045 32.570 32.500 0.043 0.000 0.782 93 K HN 0.570 nan 8.250 nan 0.000 0.485 94 D N 0.411 120.896 120.400 0.142 0.000 2.313 94 D HA 0.012 4.642 4.640 -0.016 0.000 0.247 94 D C 0.889 177.279 176.300 0.149 0.000 1.094 94 D CA 0.102 54.164 54.000 0.103 0.000 0.925 94 D CB 1.564 42.402 40.800 0.063 0.000 1.188 94 D HN -0.147 nan 8.370 nan 0.000 0.430 95 T N 0.853 115.454 114.554 0.078 0.000 2.857 95 T HA -0.069 4.272 4.350 -0.016 0.000 0.266 95 T C 0.766 175.581 174.700 0.191 0.000 1.048 95 T CA 1.020 63.156 62.100 0.059 0.000 1.139 95 T CB 0.155 69.033 68.868 0.016 0.000 0.874 95 T HN 0.195 nan 8.240 nan 0.000 0.455 96 K N 0.973 121.446 120.400 0.121 0.000 2.203 96 K HA 0.620 4.931 4.320 -0.016 0.000 0.251 96 K C -0.871 175.707 176.600 -0.037 0.000 0.944 96 K CA -0.393 55.925 56.287 0.051 0.000 0.829 96 K CB 2.083 34.542 32.500 -0.068 0.000 1.125 96 K HN -0.033 nan 8.250 nan 0.000 0.430 97 S N 0.844 116.431 115.700 -0.189 0.000 2.540 97 S HA 0.167 4.627 4.470 -0.016 0.000 0.275 97 S C -0.200 174.168 174.600 -0.387 0.000 1.123 97 S CA -0.713 57.324 58.200 -0.271 0.000 0.907 97 S CB 1.167 64.164 63.200 -0.338 0.000 1.081 97 S HN 0.591 nan 8.310 nan 0.000 0.476 98 D N 2.582 122.801 120.400 -0.301 0.000 2.309 98 D HA -0.038 4.592 4.640 -0.016 0.000 0.212 98 D C 1.520 177.611 176.300 -0.348 0.000 0.968 98 D CA 1.417 55.245 54.000 -0.287 0.000 0.882 98 D CB -0.049 40.662 40.800 -0.149 0.000 0.918 98 D HN 0.748 nan 8.370 nan 0.000 0.503 99 I N -3.170 117.188 120.570 -0.353 0.000 4.018 99 I HA 0.146 4.306 4.170 -0.016 0.000 0.337 99 I C 0.176 176.043 176.117 -0.417 0.000 1.327 99 I CA -0.192 60.945 61.300 -0.272 0.000 1.100 99 I CB 0.511 38.416 38.000 -0.159 0.000 1.025 99 I HN -0.304 nan 8.210 nan 0.000 0.396 100 I N 2.139 122.284 120.570 -0.708 0.000 2.353 100 I HA 0.375 4.535 4.170 -0.016 0.000 0.293 100 I C -0.805 174.705 176.117 -1.011 0.000 0.992 100 I CA -0.092 60.707 61.300 -0.834 0.000 1.268 100 I CB 0.992 38.284 38.000 -1.180 0.000 1.387 100 I HN -0.003 nan 8.210 nan 0.000 0.478 101 F N 5.356 125.036 119.950 -0.450 0.000 2.546 101 F HA 0.467 4.985 4.527 -0.016 0.000 0.320 101 F C -0.173 175.423 175.800 -0.340 0.000 1.076 101 F CA -0.702 57.123 58.000 -0.292 0.000 0.928 101 F CB 1.525 40.513 39.000 -0.020 0.000 1.189 101 F HN 0.138 nan 8.300 nan 0.000 0.465 102 F N 1.627 121.689 119.950 0.187 0.000 2.404 102 F HA 0.308 4.839 4.527 0.008 0.000 0.358 102 F C 0.295 176.185 175.800 0.149 0.000 1.120 102 F CA -0.615 57.471 58.000 0.145 0.000 1.144 102 F CB 0.915 39.967 39.000 0.087 0.000 1.133 102 F HN 0.372 nan 8.300 nan 0.000 0.495 103 Q N 4.920 124.865 119.800 0.242 0.000 2.256 103 Q HA 0.498 4.828 4.340 -0.016 0.000 0.254 103 Q C -0.694 175.299 176.000 -0.012 0.000 0.916 103 Q CA -0.548 55.221 55.803 -0.057 0.000 0.932 103 Q CB 0.913 29.591 28.738 -0.100 0.000 1.207 103 Q HN 0.692 nan 8.270 nan 0.000 0.426 104 R N 1.779 122.233 120.500 -0.076 0.000 2.795 104 R HA 0.398 4.729 4.340 -0.016 0.000 0.275 104 R C -0.744 175.532 176.300 -0.040 0.000 0.981 104 R CA -0.817 55.283 56.100 0.001 0.000 0.917 104 R CB 2.234 32.582 30.300 0.081 0.000 1.202 104 R HN 0.615 nan 8.270 nan 0.000 0.469 105 S N 0.943 116.641 115.700 -0.004 0.000 2.552 105 S HA 0.033 4.494 4.470 -0.016 0.000 0.289 105 S C 0.138 174.746 174.600 0.014 0.000 1.304 105 S CA -0.357 57.847 58.200 0.007 0.000 1.063 105 S CB 0.591 63.801 63.200 0.018 0.000 0.848 105 S HN 0.223 nan 8.310 nan 0.000 0.499 106 V N 6.927 126.853 119.914 0.020 0.000 2.508 106 V HA 0.167 4.278 4.120 -0.016 0.000 0.281 106 V C -2.028 174.099 176.094 0.056 0.000 1.041 106 V CA -1.753 60.559 62.300 0.020 0.000 1.016 106 V CB 0.371 32.199 31.823 0.009 0.000 0.984 106 V HN 0.659 nan 8.190 nan 0.000 0.478 107 P HA 0.121 nan 4.420 nan 0.000 0.260 107 P C 1.008 178.362 177.300 0.089 0.000 1.185 107 P CA 1.506 64.630 63.100 0.040 0.000 0.763 107 P CB 0.334 32.044 31.700 0.018 0.000 0.776 108 G N 2.756 111.561 108.800 0.009 0.000 2.184 108 G HA2 -0.262 3.689 3.960 -0.016 0.000 0.264 108 G HA3 -0.262 3.689 3.960 -0.016 0.000 0.264 108 G C 0.067 174.732 174.900 -0.391 0.000 0.975 108 G CA 0.016 45.039 45.100 -0.128 0.000 0.642 108 G HN 0.689 nan 8.290 nan 0.000 0.536 109 H N -0.603 118.448 119.070 -0.031 0.000 2.429 109 H HA 0.420 4.966 4.556 -0.017 0.000 0.231 109 H C 0.489 175.806 175.328 -0.019 0.000 1.416 109 H CA -0.262 55.768 56.048 -0.029 0.000 1.443 109 H CB 0.901 30.637 29.762 -0.043 0.000 1.591 109 H HN 0.124 nan 8.280 nan 0.000 0.507 110 D N 0.696 121.112 120.400 0.027 0.000 2.312 110 D HA -0.119 4.512 4.640 -0.016 0.000 0.211 110 D C 1.375 177.696 176.300 0.034 0.000 0.964 110 D CA 0.818 54.832 54.000 0.023 0.000 0.877 110 D CB 0.305 41.103 40.800 -0.002 0.000 0.924 110 D HN 0.555 nan 8.370 nan 0.000 0.515 111 N N -0.473 118.253 118.700 0.044 0.000 2.322 111 N HA -0.029 4.702 4.740 -0.016 0.000 0.194 111 N C -0.197 175.351 175.510 0.064 0.000 1.126 111 N CA 0.110 53.189 53.050 0.049 0.000 0.845 111 N CB 0.227 38.740 38.487 0.043 0.000 0.976 111 N HN -0.123 nan 8.380 nan 0.000 0.475 112 K N 0.323 120.766 120.400 0.071 0.000 2.221 112 K HA 0.438 4.748 4.320 -0.016 0.000 0.243 112 K C -0.026 176.607 176.600 0.055 0.000 0.968 112 K CA -0.484 55.846 56.287 0.071 0.000 0.846 112 K CB 1.538 34.067 32.500 0.048 0.000 1.141 112 K HN 0.001 nan 8.250 nan 0.000 0.434 113 M N 1.387 121.035 119.600 0.080 0.000 2.598 113 M HA 0.368 4.839 4.480 -0.016 0.000 0.317 113 M C -0.124 176.202 176.300 0.043 0.000 1.179 113 M CA -0.711 54.580 55.300 -0.016 0.000 0.936 113 M CB 1.637 34.170 32.600 -0.111 0.000 1.713 113 M HN 0.518 nan 8.290 nan 0.000 0.460 114 Q N 0.657 120.399 119.800 -0.097 0.000 2.423 114 Q HA 0.799 5.129 4.340 -0.016 0.000 0.278 114 Q C -1.937 174.017 176.000 -0.078 0.000 1.097 114 Q CA -0.721 55.158 55.803 0.128 0.000 0.809 114 Q CB 2.361 31.185 28.738 0.142 0.000 1.391 114 Q HN 0.503 nan 8.270 nan 0.000 0.428 115 F N 0.562 120.781 119.950 0.449 0.000 2.500 115 F HA 0.327 4.845 4.527 -0.014 0.000 0.349 115 F C -0.121 175.866 175.800 0.311 0.000 1.127 115 F CA -0.623 57.554 58.000 0.296 0.000 0.998 115 F CB 2.023 41.023 39.000 0.000 0.000 1.237 115 F HN 0.615 nan 8.300 nan 0.000 0.439 116 E N 1.927 122.288 120.200 0.268 0.000 2.227 116 E HA 0.229 4.570 4.350 -0.016 0.000 0.282 116 E C -0.244 176.427 176.600 0.119 0.000 1.015 116 E CA -0.389 55.876 56.400 -0.224 0.000 0.823 116 E CB 1.298 30.787 29.700 -0.351 0.000 1.081 116 E HN 0.505 nan 8.360 nan 0.000 0.396 117 S N 2.324 118.060 115.700 0.060 0.000 2.525 117 S HA -0.051 4.410 4.470 -0.016 0.000 0.285 117 S C 1.314 175.821 174.600 -0.155 0.000 1.283 117 S CA 0.370 58.490 58.200 -0.134 0.000 1.072 117 S CB 0.576 63.792 63.200 0.026 0.000 0.867 117 S HN 0.621 nan 8.310 nan 0.000 0.492 118 S N 3.906 119.375 115.700 -0.385 0.000 2.453 118 S HA -0.045 4.416 4.470 -0.016 0.000 0.231 118 S C 1.786 176.289 174.600 -0.162 0.000 1.005 118 S CA 1.088 59.192 58.200 -0.160 0.000 0.949 118 S CB -0.308 62.628 63.200 -0.440 0.000 0.774 118 S HN 0.604 nan 8.310 nan 0.000 0.510 119 S N 0.099 115.592 115.700 -0.345 0.000 2.414 119 S HA 0.207 4.668 4.470 -0.016 0.000 0.227 119 S C -0.492 173.672 174.600 -0.727 0.000 1.022 119 S CA 0.376 58.237 58.200 -0.565 0.000 0.958 119 S CB -0.198 62.542 63.200 -0.766 0.000 0.797 119 S HN 0.710 nan 8.310 nan 0.000 0.493 120 Y N 1.615 121.823 120.300 -0.154 0.000 2.594 120 Y HA 0.385 4.926 4.550 -0.014 0.000 0.338 120 Y C -0.110 175.805 175.900 0.024 0.000 1.019 120 Y CA -1.280 56.709 58.100 -0.185 0.000 1.306 120 Y CB 0.285 38.421 38.460 -0.540 0.000 1.094 120 Y HN 0.065 nan 8.280 nan 0.000 0.534 121 E N 1.754 122.057 120.200 0.171 0.000 2.529 121 E HA 0.253 4.594 4.350 -0.016 0.000 0.259 121 E C 1.213 177.978 176.600 0.275 0.000 0.966 121 E CA 1.380 57.881 56.400 0.168 0.000 0.937 121 E CB 0.282 30.051 29.700 0.116 0.000 0.923 121 E HN 0.963 nan 8.360 nan 0.000 0.468 122 G N 3.207 112.097 108.800 0.150 0.000 2.159 122 G HA2 -0.297 3.653 3.960 -0.016 0.000 0.256 122 G HA3 -0.297 3.653 3.960 -0.016 0.000 0.256 122 G C -0.567 174.446 174.900 0.189 0.000 0.977 122 G CA 0.389 45.612 45.100 0.205 0.000 0.652 122 G HN 0.499 nan 8.290 nan 0.000 0.531 123 Y N -0.558 119.727 120.300 -0.025 0.000 2.323 123 Y HA 0.727 5.266 4.550 -0.019 0.000 0.331 123 Y C 0.355 176.161 175.900 -0.157 0.000 1.092 123 Y CA -1.134 56.998 58.100 0.053 0.000 1.150 123 Y CB 0.997 39.506 38.460 0.082 0.000 1.200 123 Y HN 0.064 nan 8.280 nan 0.000 0.472 124 F N 2.043 122.173 119.950 0.300 0.000 2.563 124 F HA 0.479 4.995 4.527 -0.019 0.000 0.316 124 F C -0.462 175.508 175.800 0.283 0.000 1.076 124 F CA -1.157 57.020 58.000 0.296 0.000 0.921 124 F CB 1.287 40.420 39.000 0.221 0.000 1.209 124 F HN 0.131 nan 8.300 nan 0.000 0.462 125 L N 2.877 124.364 121.223 0.440 0.000 2.525 125 L HA 0.397 4.728 4.340 -0.016 0.000 0.278 125 L C 0.112 177.290 176.870 0.513 0.000 1.218 125 L CA 0.005 55.030 54.840 0.308 0.000 0.878 125 L CB 0.010 42.071 42.059 0.003 0.000 1.127 125 L HN 0.754 nan 8.230 nan 0.000 0.492 126 A N 2.750 125.821 122.820 0.418 0.000 2.549 126 A HA 0.544 4.855 4.320 -0.016 0.000 0.297 126 A C -0.688 177.090 177.584 0.324 0.000 1.061 126 A CA -0.467 51.775 52.037 0.341 0.000 0.690 126 A CB 1.968 21.078 19.000 0.184 0.000 1.287 126 A HN 0.520 nan 8.150 nan 0.000 0.402 127 S N 0.509 116.285 115.700 0.127 0.000 2.489 127 S HA 0.488 4.948 4.470 -0.016 0.000 0.277 127 S C -0.387 174.228 174.600 0.025 0.000 1.230 127 S CA -0.271 57.927 58.200 -0.004 0.000 1.053 127 S CB 0.381 63.268 63.200 -0.522 0.000 0.955 127 S HN 0.680 nan 8.310 nan 0.000 0.488 128 E N 4.053 124.318 120.200 0.107 0.000 2.256 128 E HA 0.336 4.677 4.350 -0.016 0.000 0.268 128 E C -0.979 175.648 176.600 0.045 0.000 0.877 128 E CA -0.692 55.746 56.400 0.063 0.000 0.757 128 E CB 1.373 31.108 29.700 0.058 0.000 1.183 128 E HN 0.677 nan 8.360 nan 0.000 0.418 134 F N 2.433 122.479 119.950 0.160 0.000 2.375 134 F HA 0.588 5.105 4.527 -0.016 0.000 0.361 134 F C 0.233 176.207 175.800 0.289 0.000 1.117 134 F CA -0.626 57.496 58.000 0.203 0.000 1.037 134 F CB 1.429 40.572 39.000 0.238 0.000 1.192 134 F HN 0.100 nan 8.300 nan 0.000 0.452 135 K N 3.103 123.713 120.400 0.350 0.000 2.164 135 K HA 0.491 4.802 4.320 -0.016 0.000 0.258 135 K C -0.973 175.872 176.600 0.408 0.000 0.951 135 K CA -1.189 55.262 56.287 0.273 0.000 0.844 135 K CB 2.284 34.858 32.500 0.124 0.000 1.099 135 K HN 0.421 nan 8.250 nan 0.000 0.435 136 L N 5.187 126.599 121.223 0.314 0.000 2.418 136 L HA 0.258 4.589 4.340 -0.016 0.000 0.274 136 L C -0.452 176.483 176.870 0.108 0.000 1.135 136 L CA 0.384 55.379 54.840 0.258 0.000 0.870 136 L CB -0.172 41.858 42.059 -0.048 0.000 1.154 136 L HN 0.583 nan 8.230 nan 0.000 0.462 137 I N 2.060 122.717 120.570 0.144 0.000 3.206 137 I HA 0.611 4.771 4.170 -0.016 0.000 0.313 137 I C -1.476 174.715 176.117 0.123 0.000 1.103 137 I CA -1.273 60.085 61.300 0.096 0.000 0.985 137 I CB 1.920 39.976 38.000 0.092 0.000 1.240 137 I HN 0.469 nan 8.210 nan 0.000 0.464 138 L N 2.507 123.804 121.223 0.123 0.000 2.322 138 L HA 0.586 4.917 4.340 -0.016 0.000 0.281 138 L C -0.748 176.264 176.870 0.237 0.000 1.014 138 L CA -0.068 54.888 54.840 0.193 0.000 0.815 138 L CB 1.169 43.324 42.059 0.161 0.000 1.247 138 L HN 0.749 nan 8.230 nan 0.000 0.421 139 K N 4.129 124.696 120.400 0.279 0.000 2.716 139 K HA 0.259 4.570 4.320 -0.016 0.000 0.249 139 K C -0.910 175.726 176.600 0.060 0.000 1.004 139 K CA -0.881 55.501 56.287 0.157 0.000 0.968 139 K CB 1.052 33.634 32.500 0.137 0.000 1.214 139 K HN 0.448 nan 8.250 nan 0.000 0.476 140 K N 2.787 122.948 120.400 -0.399 0.000 2.476 140 K HA -0.171 4.140 4.320 -0.016 0.000 0.273 140 K C -0.499 176.024 176.600 -0.128 0.000 1.056 140 K CA 0.830 56.771 56.287 -0.577 0.000 1.150 140 K CB 0.252 32.279 32.500 -0.788 0.000 0.838 140 K HN 0.536 nan 8.250 nan 0.000 0.486 141 E N 3.776 123.996 120.200 0.033 0.000 2.180 141 E HA -0.008 4.332 4.350 -0.016 0.000 0.283 141 E C -0.490 176.089 176.600 -0.035 0.000 1.061 141 E CA -0.204 56.194 56.400 -0.003 0.000 0.861 141 E CB 0.605 30.253 29.700 -0.087 0.000 1.056 141 E HN 0.597 nan 8.360 nan 0.000 0.407 142 D N 3.596 123.965 120.400 -0.053 0.000 2.479 142 D HA 0.063 4.694 4.640 -0.016 0.000 0.216 142 D C -0.359 175.917 176.300 -0.041 0.000 1.110 142 D CA 0.315 54.288 54.000 -0.045 0.000 0.841 142 D CB 0.823 41.594 40.800 -0.047 0.000 1.040 142 D HN 0.508 nan 8.370 nan 0.000 0.505 143 E N 0.683 120.851 120.200 -0.054 0.000 2.343 143 E HA 0.237 4.578 4.350 -0.016 0.000 0.278 143 E C -1.452 175.107 176.600 -0.068 0.000 0.910 143 E CA -0.745 55.623 56.400 -0.053 0.000 0.757 143 E CB 2.013 31.682 29.700 -0.051 0.000 1.218 143 E HN -0.204 nan 8.360 nan 0.000 0.435 144 L N 3.158 124.349 121.223 -0.054 0.000 2.416 144 L HA 0.398 4.728 4.340 -0.016 0.000 0.272 144 L C 1.098 177.933 176.870 -0.059 0.000 1.161 144 L CA 1.929 56.736 54.840 -0.055 0.000 0.845 144 L CB 0.753 42.792 42.059 -0.032 0.000 1.119 144 L HN 0.854 nan 8.230 nan 0.000 0.464 145 G N 2.622 111.377 108.800 -0.074 0.000 2.198 145 G HA2 -0.258 3.693 3.960 -0.016 0.000 0.257 145 G HA3 -0.258 3.693 3.960 -0.016 0.000 0.257 145 G C 0.120 174.941 174.900 -0.132 0.000 1.042 145 G CA 0.229 45.281 45.100 -0.080 0.000 0.791 145 G HN 0.788 nan 8.290 nan 0.000 0.502 146 D N -0.236 120.072 120.400 -0.153 0.000 2.342 146 D HA 0.269 4.900 4.640 -0.016 0.000 0.260 146 D C 1.662 177.831 176.300 -0.218 0.000 1.278 146 D CA -0.432 53.472 54.000 -0.159 0.000 0.910 146 D CB 0.306 41.020 40.800 -0.144 0.000 1.079 146 D HN 0.423 nan 8.370 nan 0.000 0.496 147 R N 1.584 121.953 120.500 -0.218 0.000 2.189 147 R HA -0.086 4.245 4.340 -0.016 0.000 0.218 147 R C 2.144 178.261 176.300 -0.305 0.000 1.074 147 R CA 1.075 57.008 56.100 -0.279 0.000 0.991 147 R CB 0.045 30.204 30.300 -0.234 0.000 0.883 147 R HN 0.500 nan 8.270 nan 0.000 0.457 148 S N 1.144 116.699 115.700 -0.242 0.000 2.447 148 S HA -0.113 4.347 4.470 -0.016 0.000 0.233 148 S C 1.836 176.249 174.600 -0.312 0.000 1.006 148 S CA 0.965 59.014 58.200 -0.253 0.000 0.957 148 S CB -0.432 62.686 63.200 -0.136 0.000 0.773 148 S HN 0.526 nan 8.310 nan 0.000 0.507 149 I N -1.885 118.534 120.570 -0.252 0.000 3.812 149 I HA 0.400 4.561 4.170 -0.016 0.000 0.320 149 I C 0.318 176.271 176.117 -0.273 0.000 1.276 149 I CA -0.309 60.907 61.300 -0.140 0.000 1.164 149 I CB -0.302 37.659 38.000 -0.065 0.000 1.009 149 I HN 0.139 nan 8.210 nan 0.000 0.431 150 M N 1.225 120.499 119.600 -0.544 0.000 2.300 150 M HA 0.504 4.975 4.480 -0.016 0.000 0.348 150 M C -1.314 174.569 176.300 -0.695 0.000 1.151 150 M CA -0.248 54.797 55.300 -0.426 0.000 1.046 150 M CB 1.575 33.957 32.600 -0.363 0.000 1.647 150 M HN -0.046 nan 8.290 nan 0.000 0.451 151 F N -0.304 119.676 119.950 0.050 0.000 2.576 151 F HA 0.433 4.949 4.527 -0.017 0.000 0.313 151 F C 0.130 175.986 175.800 0.093 0.000 1.078 151 F CA -0.831 57.232 58.000 0.105 0.000 0.921 151 F CB 2.138 41.285 39.000 0.244 0.000 1.232 151 F HN 0.343 nan 8.300 nan 0.000 0.459 152 T N 2.615 117.330 114.554 0.270 0.000 2.743 152 T HA 0.476 4.817 4.350 -0.016 0.000 0.293 152 T C -0.493 174.345 174.700 0.230 0.000 0.945 152 T CA -0.433 61.784 62.100 0.194 0.000 1.030 152 T CB 0.840 69.784 68.868 0.127 0.000 0.912 152 T HN 0.281 nan 8.240 nan 0.000 0.483 153 V N 5.381 125.414 119.914 0.198 0.000 2.293 153 V HA 0.285 4.396 4.120 -0.016 0.000 0.275 153 V C 0.069 176.246 176.094 0.138 0.000 1.021 153 V CA -0.743 61.669 62.300 0.187 0.000 0.815 153 V CB 0.887 32.842 31.823 0.220 0.000 1.025 153 V HN 0.824 nan 8.190 nan 0.000 0.448 154 Q N 3.110 122.986 119.800 0.125 0.000 2.241 154 Q HA 0.374 4.705 4.340 -0.016 0.000 0.254 154 Q C -0.145 175.909 176.000 0.090 0.000 0.917 154 Q CA -0.504 55.358 55.803 0.098 0.000 0.919 154 Q CB 1.606 30.398 28.738 0.090 0.000 1.237 154 Q HN 0.586 nan 8.270 nan 0.000 0.434 155 N N 2.675 121.419 118.700 0.074 0.000 2.470 155 N HA 0.030 4.761 4.740 -0.016 0.000 0.268 155 N C -0.506 175.038 175.510 0.055 0.000 1.136 155 N CA 0.229 53.318 53.050 0.065 0.000 0.961 155 N CB 0.845 39.365 38.487 0.054 0.000 1.067 155 N HN 0.477 nan 8.380 nan 0.000 0.468 156 E N 0.000 120.232 120.200 0.053 0.000 2.725 156 E HA 0.000 4.341 4.350 -0.016 0.000 0.291 156 E CA 0.000 56.424 56.400 0.040 0.000 0.976 156 E CB 0.000 29.723 29.700 0.038 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440