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 3emj_1_K DATA FIRST_RESID 5 DATA SEQUENCE KIKAKANNNE INVIIEIPMN SGPIKYEFDK ESGALFVDRF MQTTMSYPCN DATA SEQUENCE YGFIPDTLSN DGDPVDVLVV AHHPVVPGSV IKCRAIGVLM MEDESGLDEK DATA SEQUENCE IIAVPTSKLD ITFDHIKELD DLCEMLKKRI VHFFEHYKDL EKGKWVKVTG DATA SEQUENCE WGDKVKAETL IKEGIDRN 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.575 176.600 -0.042 0.000 0.988 5 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 5 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 6 I N 3.093 123.631 120.570 -0.053 0.000 2.307 6 I HA 0.207 4.377 4.170 0.000 0.000 0.289 6 I C 0.192 176.279 176.117 -0.050 0.000 1.021 6 I CA -0.630 60.631 61.300 -0.066 0.000 1.224 6 I CB 1.197 39.133 38.000 -0.107 0.000 1.376 6 I HN -0.066 nan 8.210 nan 0.000 0.470 7 K N 3.599 123.973 120.400 -0.042 0.000 2.559 7 K HA -0.000 4.320 4.320 0.000 0.000 0.279 7 K C 1.160 177.739 176.600 -0.036 0.000 0.967 7 K CA 0.326 56.594 56.287 -0.032 0.000 1.000 7 K CB 0.856 33.338 32.500 -0.029 0.000 0.890 7 K HN 0.785 nan 8.250 nan 0.000 0.501 8 A N 4.498 127.305 122.820 -0.023 0.000 1.898 8 A HA -0.097 4.223 4.320 0.000 0.000 0.216 8 A C 0.214 177.780 177.584 -0.029 0.000 1.181 8 A CA 1.357 53.382 52.037 -0.020 0.000 0.620 8 A CB 0.045 19.043 19.000 -0.005 0.000 0.819 8 A HN 0.648 nan 8.150 nan 0.000 0.442 9 K N -1.184 119.201 120.400 -0.024 0.000 2.323 9 K HA 0.577 4.898 4.320 0.000 0.000 0.259 9 K C 0.429 177.014 176.600 -0.026 0.000 0.947 9 K CA 0.154 56.426 56.287 -0.024 0.000 0.819 9 K CB 1.826 34.317 32.500 -0.016 0.000 1.109 9 K HN 0.147 nan 8.250 nan 0.000 0.429 10 A N 3.362 126.164 122.820 -0.029 0.000 2.072 10 A HA -0.033 4.287 4.320 0.000 0.000 0.216 10 A C 0.542 178.113 177.584 -0.020 0.000 1.156 10 A CA 1.091 53.111 52.037 -0.028 0.000 0.701 10 A CB -0.428 18.552 19.000 -0.033 0.000 0.816 10 A HN 0.978 nan 8.150 nan 0.000 0.458 11 N N -3.171 115.519 118.700 -0.017 0.000 3.505 11 N HA 0.028 4.768 4.740 0.000 0.000 0.349 11 N C -0.035 175.468 175.510 -0.010 0.000 1.491 11 N CA -0.177 52.866 53.050 -0.012 0.000 0.859 11 N CB -0.315 38.166 38.487 -0.010 0.000 2.068 11 N HN -0.063 nan 8.380 nan 0.000 0.500 12 N N 0.283 118.979 118.700 -0.007 0.000 2.069 12 N HA -0.137 4.603 4.740 0.000 0.000 0.191 12 N C 1.162 176.669 175.510 -0.005 0.000 1.031 12 N CA 1.544 54.591 53.050 -0.005 0.000 0.852 12 N CB -0.193 38.292 38.487 -0.003 0.000 1.018 12 N HN 0.458 nan 8.380 nan 0.000 0.423 13 N N 0.208 118.905 118.700 -0.005 0.000 2.422 13 N HA -0.019 4.721 4.740 0.000 0.000 0.181 13 N C -0.816 174.688 175.510 -0.010 0.000 1.080 13 N CA 0.410 53.457 53.050 -0.005 0.000 0.893 13 N CB 0.446 38.932 38.487 -0.002 0.000 0.973 13 N HN 0.318 nan 8.380 nan 0.000 0.456 14 E N 0.451 120.642 120.200 -0.014 0.000 2.317 14 E HA 0.396 4.747 4.350 0.000 0.000 0.270 14 E C -0.867 175.717 176.600 -0.028 0.000 0.885 14 E CA -0.731 55.656 56.400 -0.022 0.000 0.760 14 E CB 2.521 32.208 29.700 -0.022 0.000 1.227 14 E HN 0.194 nan 8.360 nan 0.000 0.434 15 I N -1.100 119.448 120.570 -0.037 0.000 2.693 15 I HA 0.565 4.735 4.170 0.000 0.000 0.303 15 I C -0.588 175.492 176.117 -0.062 0.000 1.025 15 I CA -1.114 60.160 61.300 -0.044 0.000 1.086 15 I CB 1.560 39.536 38.000 -0.041 0.000 1.268 15 I HN 0.193 nan 8.210 nan 0.000 0.440 16 N N 3.696 122.352 118.700 -0.074 0.000 2.438 16 N HA 0.505 5.245 4.740 0.000 0.000 0.282 16 N C -1.030 174.395 175.510 -0.141 0.000 1.037 16 N CA -0.370 52.618 53.050 -0.104 0.000 0.942 16 N CB 2.406 40.830 38.487 -0.105 0.000 1.136 16 N HN 0.448 nan 8.380 nan 0.000 0.481 17 V N 3.581 123.392 119.914 -0.171 0.000 2.443 17 V HA 0.397 4.517 4.120 0.000 0.000 0.293 17 V C 0.360 176.275 176.094 -0.297 0.000 1.021 17 V CA -0.770 61.391 62.300 -0.231 0.000 0.848 17 V CB 1.380 33.102 31.823 -0.169 0.000 0.998 17 V HN 0.483 nan 8.190 nan 0.000 0.424 18 I N 5.570 125.839 120.570 -0.503 0.000 2.452 18 I HA 0.238 4.408 4.170 0.000 0.000 0.287 18 I C -0.199 175.701 176.117 -0.362 0.000 1.079 18 I CA -0.216 60.766 61.300 -0.530 0.000 1.387 18 I CB 0.686 38.130 38.000 -0.926 0.000 1.404 18 I HN 0.346 nan 8.210 nan 0.000 0.522 19 I N 6.823 127.302 120.570 -0.152 0.000 2.395 19 I HA 0.119 4.289 4.170 0.000 0.000 0.289 19 I C 1.153 177.334 176.117 0.106 0.000 1.023 19 I CA 0.281 61.556 61.300 -0.043 0.000 1.350 19 I CB 0.981 38.964 38.000 -0.028 0.000 1.409 19 I HN 0.713 nan 8.210 nan 0.000 0.507 20 E N 5.269 125.551 120.200 0.137 0.000 2.206 20 E HA 0.282 4.632 4.350 0.000 0.000 0.195 20 E C -0.134 176.538 176.600 0.121 0.000 0.935 20 E CA 0.609 57.119 56.400 0.183 0.000 0.875 20 E CB 0.639 30.513 29.700 0.290 0.000 0.841 20 E HN 0.468 nan 8.360 nan 0.000 0.477 21 I N 2.342 122.967 120.570 0.092 0.000 2.478 21 I HA 0.305 4.475 4.170 0.000 0.000 0.287 21 I C -2.653 173.456 176.117 -0.014 0.000 1.042 21 I CA -2.679 58.616 61.300 -0.010 0.000 1.067 21 I CB 1.982 39.748 38.000 -0.390 0.000 1.233 21 I HN -0.237 nan 8.210 nan 0.000 0.431 22 P HA 0.180 nan 4.420 nan 0.000 0.275 22 P C -0.286 177.037 177.300 0.039 0.000 1.228 22 P CA -0.585 62.537 63.100 0.037 0.000 0.786 22 P CB 0.537 32.267 31.700 0.051 0.000 0.927 23 M N 0.646 120.273 119.600 0.046 0.000 2.235 23 M HA 0.027 4.507 4.480 0.000 0.000 0.336 23 M C 0.127 176.450 176.300 0.038 0.000 1.146 23 M CA 0.642 55.965 55.300 0.038 0.000 1.018 23 M CB -0.535 32.083 32.600 0.030 0.000 1.694 23 M HN 0.272 nan 8.290 nan 0.000 0.451 24 N N 0.055 118.768 118.700 0.021 0.000 2.741 24 N HA -0.163 4.577 4.740 0.000 0.000 0.251 24 N C 0.481 176.021 175.510 0.049 0.000 1.112 24 N CA 1.360 54.427 53.050 0.028 0.000 0.750 24 N CB -1.601 36.907 38.487 0.034 0.000 1.119 24 N HN 0.985 nan 8.380 nan 0.000 0.561 25 S N -1.385 114.350 115.700 0.059 0.000 2.593 25 S HA 0.459 4.929 4.470 0.000 0.000 0.217 25 S C 1.229 175.870 174.600 0.068 0.000 0.966 25 S CA 0.849 59.089 58.200 0.067 0.000 0.914 25 S CB 0.772 64.015 63.200 0.072 0.000 0.776 25 S HN 1.058 nan 8.310 nan 0.000 0.523 26 G N 2.346 111.191 108.800 0.075 0.000 2.416 26 G HA2 -0.076 3.884 3.960 0.000 0.000 0.203 26 G HA3 -0.076 3.884 3.960 0.000 0.000 0.203 26 G C -2.558 172.391 174.900 0.082 0.000 1.227 26 G CA -0.243 44.901 45.100 0.075 0.000 1.041 26 G HN 0.223 nan 8.290 nan 0.000 0.546 27 P HA 0.304 nan 4.420 nan 0.000 0.261 27 P C 0.526 177.809 177.300 -0.028 0.000 1.268 27 P CA 0.118 63.263 63.100 0.076 0.000 0.833 27 P CB 0.273 32.045 31.700 0.119 0.000 1.231 28 I N 1.351 121.825 120.570 -0.159 0.000 2.436 28 I HA 0.163 4.333 4.170 0.000 0.000 0.289 28 I C 0.789 176.602 176.117 -0.506 0.000 1.083 28 I CA -0.561 60.442 61.300 -0.495 0.000 1.372 28 I CB -0.045 37.475 38.000 -0.800 0.000 1.408 28 I HN -0.096 nan 8.210 nan 0.000 0.516 29 K N 7.267 127.413 120.400 -0.424 0.000 2.299 29 K HA 0.311 4.632 4.320 0.000 0.000 0.268 29 K C -1.183 175.253 176.600 -0.273 0.000 1.075 29 K CA -0.417 55.729 56.287 -0.234 0.000 0.936 29 K CB 0.454 32.950 32.500 -0.006 0.000 1.228 29 K HN 0.275 nan 8.250 nan 0.000 0.454 30 Y N 1.706 121.950 120.300 -0.094 0.000 2.354 30 Y HA 0.321 4.871 4.550 0.000 0.000 0.322 30 Y C 0.082 175.961 175.900 -0.034 0.000 1.253 30 Y CA -0.561 57.476 58.100 -0.105 0.000 1.272 30 Y CB 1.418 39.773 38.460 -0.175 0.000 1.255 30 Y HN 0.529 nan 8.280 nan 0.000 0.500 31 E N 1.521 121.807 120.200 0.142 0.000 2.343 31 E HA 0.306 4.657 4.350 0.000 0.000 0.288 31 E C -1.854 174.809 176.600 0.105 0.000 0.907 31 E CA -0.593 55.893 56.400 0.144 0.000 0.792 31 E CB 0.932 30.717 29.700 0.141 0.000 1.275 31 E HN 0.434 nan 8.360 nan 0.000 0.402 32 F N 2.310 122.393 119.950 0.222 0.000 2.529 32 F HA 0.114 4.641 4.527 0.000 0.000 0.365 32 F C 0.787 176.660 175.800 0.122 0.000 1.102 32 F CA 0.365 58.492 58.000 0.212 0.000 1.271 32 F CB 0.650 39.823 39.000 0.288 0.000 1.120 32 F HN 0.450 nan 8.300 nan 0.000 0.579 33 D N 2.505 123.137 120.400 0.386 0.000 2.359 33 D HA 0.210 4.850 4.640 0.000 0.000 0.230 33 D C 0.695 177.105 176.300 0.184 0.000 1.118 33 D CA -0.404 53.707 54.000 0.184 0.000 0.844 33 D CB 0.931 41.791 40.800 0.100 0.000 1.059 33 D HN 0.267 nan 8.370 nan 0.000 0.493 34 K N 2.121 122.565 120.400 0.075 0.000 2.103 34 K HA -0.154 4.166 4.320 0.000 0.000 0.207 34 K C 1.473 178.102 176.600 0.048 0.000 1.048 34 K CA 1.042 57.353 56.287 0.040 0.000 0.930 34 K CB -0.008 32.471 32.500 -0.035 0.000 0.716 34 K HN 0.405 nan 8.250 nan 0.000 0.444 35 E N -0.059 120.164 120.200 0.038 0.000 2.072 35 E HA -0.072 4.278 4.350 0.000 0.000 0.190 35 E C 1.661 178.300 176.600 0.065 0.000 0.982 35 E CA 1.563 57.984 56.400 0.034 0.000 0.803 35 E CB -0.014 29.695 29.700 0.014 0.000 0.755 35 E HN 0.316 nan 8.360 nan 0.000 0.453 36 S N -1.861 113.904 115.700 0.108 0.000 2.456 36 S HA 0.208 4.678 4.470 0.000 0.000 0.224 36 S C 1.774 176.465 174.600 0.151 0.000 1.035 36 S CA 0.450 58.735 58.200 0.142 0.000 0.940 36 S CB 0.170 63.504 63.200 0.223 0.000 0.799 36 S HN 0.449 nan 8.310 nan 0.000 0.508 37 G N 1.270 110.182 108.800 0.186 0.000 2.143 37 G HA2 -0.058 3.902 3.960 0.000 0.000 0.249 37 G HA3 -0.058 3.902 3.960 0.000 0.000 0.249 37 G C 0.134 175.249 174.900 0.358 0.000 0.981 37 G CA 0.023 45.246 45.100 0.205 0.000 0.665 37 G HN 1.218 nan 8.290 nan 0.000 0.528 38 A N -0.516 122.537 122.820 0.388 0.000 2.304 38 A HA 0.801 5.121 4.320 0.000 0.000 0.301 38 A C 0.107 177.873 177.584 0.303 0.000 1.132 38 A CA -0.486 51.737 52.037 0.310 0.000 0.819 38 A CB 1.176 20.306 19.000 0.217 0.000 1.094 38 A HN 1.278 nan 8.150 nan 0.000 0.492 39 L N 2.533 123.717 121.223 -0.064 0.000 2.295 39 L HA 0.500 4.840 4.340 0.000 0.000 0.288 39 L C -1.257 175.452 176.870 -0.269 0.000 1.079 39 L CA 0.284 54.856 54.840 -0.447 0.000 0.830 39 L CB -0.651 40.983 42.059 -0.708 0.000 1.200 39 L HN 0.525 nan 8.230 nan 0.000 0.438 40 F N 3.711 123.589 119.950 -0.120 0.000 2.425 40 F HA 0.419 4.946 4.527 0.000 0.000 0.331 40 F C 0.244 176.069 175.800 0.041 0.000 1.085 40 F CA -0.580 57.411 58.000 -0.015 0.000 1.028 40 F CB 1.558 40.557 39.000 -0.002 0.000 1.177 40 F HN 0.005 nan 8.300 nan 0.000 0.487 41 V N 2.972 122.981 119.914 0.158 0.000 2.427 41 V HA -0.007 4.113 4.120 0.000 0.000 0.268 41 V C 0.499 176.604 176.094 0.019 0.000 1.046 41 V CA 0.091 62.377 62.300 -0.023 0.000 0.970 41 V CB 1.016 32.725 31.823 -0.191 0.000 1.001 41 V HN 0.850 nan 8.190 nan 0.000 0.476 42 D N 3.963 124.344 120.400 -0.032 0.000 2.162 42 D HA 0.024 4.664 4.640 0.000 0.000 0.205 42 D C 0.948 177.233 176.300 -0.025 0.000 0.964 42 D CA 0.661 54.664 54.000 0.006 0.000 0.847 42 D CB 0.438 41.254 40.800 0.026 0.000 0.988 42 D HN 0.503 nan 8.370 nan 0.000 0.480 43 R N -1.070 119.363 120.500 -0.112 0.000 2.579 43 R HA 0.292 4.632 4.340 0.000 0.000 0.260 43 R C -1.939 174.247 176.300 -0.191 0.000 1.103 43 R CA -0.482 55.583 56.100 -0.057 0.000 0.942 43 R CB 0.392 30.685 30.300 -0.012 0.000 1.251 43 R HN -0.121 nan 8.270 nan 0.000 0.450 44 F N 4.872 124.804 119.950 -0.030 0.000 2.404 44 F HA 0.394 4.922 4.527 0.000 0.000 0.359 44 F C 0.802 176.596 175.800 -0.009 0.000 1.134 44 F CA -0.342 57.639 58.000 -0.030 0.000 1.160 44 F CB 0.978 39.965 39.000 -0.023 0.000 1.186 44 F HN 0.234 nan 8.300 nan 0.000 0.526 45 M N 3.042 122.714 119.600 0.120 0.000 2.245 45 M HA 0.051 4.531 4.480 0.000 0.000 0.330 45 M C 1.057 177.418 176.300 0.101 0.000 1.098 45 M CA 0.175 55.535 55.300 0.099 0.000 1.172 45 M CB 0.763 33.438 32.600 0.125 0.000 1.467 45 M HN 0.573 nan 8.290 nan 0.000 0.454 46 Q N 0.164 120.001 119.800 0.062 0.000 2.350 46 Q HA 0.096 4.436 4.340 0.000 0.000 0.225 46 Q C 0.836 176.861 176.000 0.042 0.000 0.878 46 Q CA 0.471 56.302 55.803 0.048 0.000 0.935 46 Q CB 0.413 29.165 28.738 0.023 0.000 1.099 46 Q HN 0.907 nan 8.270 nan 0.000 0.527 47 T N -1.026 113.554 114.554 0.044 0.000 2.810 47 T HA 0.188 4.538 4.350 0.000 0.000 0.277 47 T C 1.148 175.893 174.700 0.074 0.000 0.973 47 T CA 0.117 62.246 62.100 0.049 0.000 0.949 47 T CB 1.182 70.076 68.868 0.043 0.000 1.075 47 T HN 0.132 nan 8.240 nan 0.000 0.537 48 T N -1.031 113.567 114.554 0.074 0.000 3.235 48 T HA 0.331 4.681 4.350 0.000 0.000 0.251 48 T C 0.609 175.372 174.700 0.104 0.000 1.060 48 T CA -0.464 61.684 62.100 0.078 0.000 0.949 48 T CB -0.653 68.251 68.868 0.060 0.000 1.020 48 T HN 0.566 nan 8.240 nan 0.000 0.564 49 M N 1.996 121.680 119.600 0.141 0.000 2.233 49 M HA 0.462 4.942 4.480 0.000 0.000 0.355 49 M C -0.304 176.138 176.300 0.236 0.000 1.191 49 M CA -0.408 55.018 55.300 0.210 0.000 1.101 49 M CB 1.501 34.267 32.600 0.276 0.000 1.592 49 M HN 0.047 nan 8.290 nan 0.000 0.461 50 S N 0.761 116.545 115.700 0.141 0.000 2.704 50 S HA 0.555 5.025 4.470 0.000 0.000 0.305 50 S C -0.958 173.455 174.600 -0.312 0.000 1.107 50 S CA -0.766 57.469 58.200 0.058 0.000 0.993 50 S CB 0.865 64.090 63.200 0.042 0.000 1.110 50 S HN 0.421 nan 8.310 nan 0.000 0.534 51 Y N 2.808 122.817 120.300 -0.485 0.000 2.425 51 Y HA 0.188 4.738 4.550 0.000 0.000 0.331 51 Y C -1.264 174.266 175.900 -0.617 0.000 1.157 51 Y CA -1.344 56.209 58.100 -0.912 0.000 1.372 51 Y CB 0.464 38.638 38.460 -0.476 0.000 1.253 51 Y HN 0.478 nan 8.280 nan 0.000 0.536 52 P HA 0.027 nan 4.420 nan 0.000 0.231 52 P C -0.413 176.842 177.300 -0.076 0.000 1.168 52 P CA 0.784 63.734 63.100 -0.251 0.000 0.779 52 P CB 0.349 31.925 31.700 -0.206 0.000 0.844 53 C N -1.115 118.168 119.300 -0.028 0.000 3.236 53 C HA 0.386 4.846 4.460 0.000 0.000 0.312 53 C C -0.113 174.938 174.990 0.101 0.000 1.374 53 C CA -0.990 58.064 59.018 0.060 0.000 1.455 53 C CB 1.277 29.092 27.740 0.124 0.000 1.834 53 C HN 0.061 nan 8.230 nan 0.000 0.460 54 N N 1.165 119.910 118.700 0.075 0.000 2.483 54 N HA 0.222 4.962 4.740 0.000 0.000 0.264 54 N C -1.090 174.506 175.510 0.145 0.000 1.197 54 N CA 0.376 53.471 53.050 0.074 0.000 0.927 54 N CB 0.341 38.840 38.487 0.020 0.000 1.065 54 N HN 0.758 nan 8.380 nan 0.000 0.461 55 Y N 0.572 120.876 120.300 0.007 0.000 2.406 55 Y HA 0.623 5.174 4.550 0.000 0.000 0.340 55 Y C 0.190 176.121 175.900 0.053 0.000 0.975 55 Y CA -0.382 57.753 58.100 0.059 0.000 1.056 55 Y CB 1.153 39.663 38.460 0.084 0.000 1.210 55 Y HN 0.600 nan 8.280 nan 0.000 0.448 56 G N 3.771 112.163 108.800 -0.681 0.000 2.619 56 G HA2 0.426 4.387 3.960 0.000 0.000 0.146 56 G HA3 0.426 4.387 3.960 0.000 0.000 0.146 56 G C -1.703 173.010 174.900 -0.311 0.000 1.192 56 G CA -0.107 44.734 45.100 -0.430 0.000 1.063 56 G HN 0.981 nan 8.290 nan 0.000 0.538 57 F N -0.975 118.837 119.950 -0.230 0.000 2.693 57 F HA 0.775 5.302 4.527 0.000 0.000 0.309 57 F C -1.405 174.330 175.800 -0.110 0.000 1.129 57 F CA -1.586 56.318 58.000 -0.160 0.000 0.948 57 F CB 0.927 39.864 39.000 -0.104 0.000 1.315 57 F HN 0.421 nan 8.300 nan 0.000 0.447 58 I N 4.374 125.026 120.570 0.138 0.000 2.322 58 I HA 0.316 4.486 4.170 0.000 0.000 0.292 58 I C -2.118 174.133 176.117 0.223 0.000 1.060 58 I CA -1.941 59.389 61.300 0.049 0.000 1.309 58 I CB 0.898 38.919 38.000 0.035 0.000 1.415 58 I HN 0.334 nan 8.210 nan 0.000 0.492 59 P HA -0.006 nan 4.420 nan 0.000 0.269 59 P C -0.256 177.103 177.300 0.098 0.000 1.215 59 P CA 0.202 63.415 63.100 0.189 0.000 0.780 59 P CB 0.600 32.319 31.700 0.032 0.000 0.898 60 D N -1.487 118.964 120.400 0.085 0.000 2.907 60 D HA -0.113 4.527 4.640 0.000 0.000 0.226 60 D C -0.207 176.111 176.300 0.031 0.000 1.141 60 D CA 1.685 55.708 54.000 0.038 0.000 0.779 60 D CB -1.644 39.168 40.800 0.019 0.000 1.095 60 D HN 0.633 nan 8.370 nan 0.000 0.430 61 T N -2.702 111.878 114.554 0.044 0.000 2.924 61 T HA 0.733 5.083 4.350 0.000 0.000 0.291 61 T C -0.660 174.044 174.700 0.007 0.000 1.045 61 T CA -1.057 61.058 62.100 0.026 0.000 1.015 61 T CB 2.608 71.499 68.868 0.038 0.000 1.103 61 T HN 0.079 nan 8.240 nan 0.000 0.496 62 L N 1.660 122.881 121.223 -0.003 0.000 2.476 62 L HA 0.648 4.988 4.340 0.000 0.000 0.269 62 L C -0.124 176.739 176.870 -0.013 0.000 0.965 62 L CA -0.136 54.694 54.840 -0.016 0.000 0.845 62 L CB 2.148 44.196 42.059 -0.018 0.000 1.259 62 L HN 0.976 nan 8.230 nan 0.000 0.403 63 S N 2.791 118.480 115.700 -0.017 0.000 2.652 63 S HA 0.306 4.777 4.470 0.000 0.000 0.267 63 S C 1.071 175.661 174.600 -0.018 0.000 1.201 63 S CA -0.626 57.566 58.200 -0.014 0.000 0.996 63 S CB 0.536 63.727 63.200 -0.015 0.000 1.054 63 S HN 0.719 nan 8.310 nan 0.000 0.561 64 N N 1.595 120.285 118.700 -0.017 0.000 2.309 64 N HA -0.119 4.621 4.740 0.000 0.000 0.182 64 N C 1.046 176.542 175.510 -0.022 0.000 1.018 64 N CA 0.975 54.014 53.050 -0.018 0.000 0.876 64 N CB -0.236 38.241 38.487 -0.016 0.000 0.972 64 N HN 0.698 nan 8.380 nan 0.000 0.434 65 D N -0.233 120.152 120.400 -0.025 0.000 2.378 65 D HA -0.033 4.607 4.640 0.000 0.000 0.227 65 D C 1.123 177.403 176.300 -0.033 0.000 1.012 65 D CA 0.789 54.771 54.000 -0.030 0.000 0.905 65 D CB -0.355 40.426 40.800 -0.032 0.000 0.895 65 D HN 0.239 nan 8.370 nan 0.000 0.532 66 G N 0.132 108.913 108.800 -0.032 0.000 2.162 66 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 66 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 66 G C -0.236 174.635 174.900 -0.050 0.000 0.976 66 G CA 0.367 45.445 45.100 -0.037 0.000 0.655 66 G HN 0.475 nan 8.290 nan 0.000 0.533 67 D N 0.292 120.661 120.400 -0.052 0.000 2.374 67 D HA 0.563 5.203 4.640 0.000 0.000 0.239 67 D C -2.296 173.956 176.300 -0.079 0.000 0.991 67 D CA -1.424 52.530 54.000 -0.077 0.000 0.960 67 D CB 2.036 42.797 40.800 -0.066 0.000 1.284 67 D HN 0.035 nan 8.370 nan 0.000 0.512 68 P HA 0.076 nan 4.420 nan 0.000 0.274 68 P C -0.187 177.102 177.300 -0.018 0.000 1.246 68 P CA -0.441 62.607 63.100 -0.087 0.000 0.795 68 P CB 0.566 32.155 31.700 -0.185 0.000 1.006 69 V N 2.430 122.365 119.914 0.035 0.000 2.572 69 V HA 0.086 4.206 4.120 0.000 0.000 0.291 69 V C 0.605 176.747 176.094 0.080 0.000 1.039 69 V CA 0.444 62.771 62.300 0.045 0.000 1.055 69 V CB -0.154 31.691 31.823 0.036 0.000 0.969 69 V HN 0.664 nan 8.190 nan 0.000 0.482 70 D N 4.446 124.882 120.400 0.060 0.000 2.269 70 D HA 0.635 5.276 4.640 0.000 0.000 0.244 70 D C -0.814 175.489 176.300 0.005 0.000 0.992 70 D CA -0.674 53.345 54.000 0.032 0.000 0.894 70 D CB 2.168 43.009 40.800 0.069 0.000 1.248 70 D HN 0.217 nan 8.370 nan 0.000 0.468 71 V N 0.679 120.528 119.914 -0.109 0.000 2.686 71 V HA 0.310 4.430 4.120 0.000 0.000 0.306 71 V C -0.323 175.771 176.094 -0.000 0.000 1.065 71 V CA -0.874 61.401 62.300 -0.041 0.000 0.894 71 V CB 1.655 33.440 31.823 -0.064 0.000 1.004 71 V HN 0.478 nan 8.190 nan 0.000 0.424 72 L N 4.702 126.016 121.223 0.151 0.000 2.255 72 L HA 0.530 4.870 4.340 0.000 0.000 0.289 72 L C -0.347 176.580 176.870 0.094 0.000 1.046 72 L CA -0.466 54.507 54.840 0.222 0.000 0.816 72 L CB 1.481 43.729 42.059 0.315 0.000 1.197 72 L HN 0.408 nan 8.230 nan 0.000 0.427 73 V N 4.850 124.790 119.914 0.043 0.000 2.333 73 V HA 0.200 4.320 4.120 0.000 0.000 0.274 73 V C 0.291 176.346 176.094 -0.065 0.000 1.028 73 V CA -0.649 61.623 62.300 -0.047 0.000 0.851 73 V CB 1.622 33.392 31.823 -0.088 0.000 1.000 73 V HN 0.394 nan 8.190 nan 0.000 0.456 74 V N 5.478 125.327 119.914 -0.109 0.000 2.439 74 V HA 0.658 4.778 4.120 0.000 0.000 0.271 74 V C 0.601 176.500 176.094 -0.326 0.000 1.040 74 V CA 0.296 62.530 62.300 -0.110 0.000 1.002 74 V CB 0.630 32.439 31.823 -0.023 0.000 1.000 74 V HN 1.008 nan 8.190 nan 0.000 0.477 75 A N 2.929 125.634 122.820 -0.191 0.000 2.532 75 A HA 0.670 4.990 4.320 0.000 0.000 0.290 75 A C 0.203 177.737 177.584 -0.082 0.000 1.143 75 A CA -0.554 51.346 52.037 -0.229 0.000 0.728 75 A CB 0.881 19.791 19.000 -0.150 0.000 1.317 75 A HN 0.855 nan 8.150 nan 0.000 0.414 76 H N -0.730 118.405 119.070 0.108 0.000 2.502 76 H HA 0.123 4.679 4.556 0.000 0.000 0.283 76 H C -0.195 174.758 175.328 -0.625 0.000 1.015 76 H CA 1.609 57.509 56.048 -0.246 0.000 1.298 76 H CB 0.081 29.641 29.762 -0.336 0.000 1.411 76 H HN 0.719 nan 8.280 nan 0.000 0.556 77 H N -1.437 117.741 119.070 0.180 0.000 2.928 77 H HA 0.257 4.814 4.556 0.000 0.000 0.371 77 H C -2.376 172.992 175.328 0.066 0.000 1.186 77 H CA -2.387 53.727 56.048 0.111 0.000 1.134 77 H CB 1.556 31.378 29.762 0.101 0.000 1.824 77 H HN -0.039 nan 8.280 nan 0.000 0.554 78 P HA 0.161 nan 4.420 nan 0.000 0.274 78 P C -0.705 176.651 177.300 0.093 0.000 1.246 78 P CA -0.294 62.868 63.100 0.104 0.000 0.795 78 P CB 1.382 33.136 31.700 0.090 0.000 1.006 79 V N 0.666 120.613 119.914 0.055 0.000 3.078 79 V HA 0.288 4.408 4.120 0.000 0.000 0.311 79 V C 0.015 176.120 176.094 0.019 0.000 1.138 79 V CA -1.047 61.274 62.300 0.034 0.000 1.007 79 V CB 2.629 34.465 31.823 0.021 0.000 1.045 79 V HN 0.470 nan 8.190 nan 0.000 0.432 80 V N 2.107 122.025 119.914 0.006 0.000 2.775 80 V HA 0.489 4.609 4.120 0.000 0.000 0.299 80 V C -2.423 173.660 176.094 -0.018 0.000 1.062 80 V CA -1.969 60.325 62.300 -0.009 0.000 1.063 80 V CB 0.288 32.100 31.823 -0.018 0.000 0.994 80 V HN 0.765 nan 8.190 nan 0.000 0.483 81 P HA 0.229 nan 4.420 nan 0.000 0.261 81 P C 1.017 178.326 177.300 0.015 0.000 1.173 81 P CA 1.960 65.014 63.100 -0.077 0.000 0.760 81 P CB 0.473 31.980 31.700 -0.322 0.000 0.783 82 G N 1.693 110.593 108.800 0.168 0.000 2.213 82 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 82 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 82 G C 0.379 175.294 174.900 0.024 0.000 0.991 82 G CA 0.229 45.479 45.100 0.250 0.000 0.629 82 G HN 0.802 nan 8.290 nan 0.000 0.517 83 S N -0.650 115.049 115.700 -0.001 0.000 2.632 83 S HA 0.716 5.186 4.470 0.000 0.000 0.267 83 S C 0.009 174.559 174.600 -0.083 0.000 1.276 83 S CA -0.089 58.085 58.200 -0.043 0.000 0.998 83 S CB 2.414 65.597 63.200 -0.028 0.000 0.953 83 S HN 1.083 nan 8.310 nan 0.000 0.547 84 V N 2.272 122.130 119.914 -0.094 0.000 2.409 84 V HA 0.420 4.540 4.120 0.000 0.000 0.291 84 V C -0.318 175.719 176.094 -0.095 0.000 1.020 84 V CA -0.667 61.560 62.300 -0.123 0.000 0.848 84 V CB 0.877 32.618 31.823 -0.135 0.000 0.990 84 V HN 0.827 nan 8.190 nan 0.000 0.430 85 I N 4.484 124.991 120.570 -0.105 0.000 2.321 85 I HA 0.403 4.573 4.170 0.000 0.000 0.291 85 I C 0.221 176.280 176.117 -0.096 0.000 0.998 85 I CA -0.639 60.606 61.300 -0.091 0.000 1.227 85 I CB 1.191 39.135 38.000 -0.094 0.000 1.368 85 I HN 0.489 nan 8.210 nan 0.000 0.466 86 K N 6.183 126.536 120.400 -0.077 0.000 2.349 86 K HA 0.449 4.769 4.320 0.000 0.000 0.288 86 K C -0.628 175.928 176.600 -0.074 0.000 1.058 86 K CA -0.355 55.891 56.287 -0.070 0.000 0.953 86 K CB 0.617 33.087 32.500 -0.051 0.000 0.997 86 K HN 0.725 nan 8.250 nan 0.000 0.477 87 C N 1.024 120.277 119.300 -0.078 0.000 3.336 87 C HA 0.698 5.158 4.460 0.000 0.000 0.352 87 C C -1.019 173.933 174.990 -0.063 0.000 1.567 87 C CA -1.492 57.474 59.018 -0.087 0.000 1.328 87 C CB 1.234 28.900 27.740 -0.123 0.000 1.922 87 C HN 0.984 nan 8.230 nan 0.000 0.439 88 R N 0.585 121.048 120.500 -0.062 0.000 2.561 88 R HA 0.761 5.101 4.340 0.000 0.000 0.297 88 R C -0.671 175.609 176.300 -0.035 0.000 0.969 88 R CA -0.202 55.875 56.100 -0.038 0.000 0.879 88 R CB 1.542 31.829 30.300 -0.021 0.000 1.178 88 R HN 1.122 nan 8.270 nan 0.000 0.445 89 A N 4.401 127.210 122.820 -0.019 0.000 2.440 89 A HA 0.300 4.620 4.320 0.000 0.000 0.251 89 A C 0.885 178.471 177.584 0.003 0.000 1.089 89 A CA -0.606 51.428 52.037 -0.006 0.000 0.779 89 A CB -0.035 18.967 19.000 0.002 0.000 1.022 89 A HN 0.964 nan 8.150 nan 0.000 0.492 90 I N -0.296 120.281 120.570 0.012 0.000 4.442 90 I HA 0.541 4.711 4.170 0.000 0.000 0.331 90 I C 0.293 176.430 176.117 0.034 0.000 1.364 90 I CA 0.458 61.766 61.300 0.014 0.000 1.207 90 I CB 0.151 38.151 38.000 0.000 0.000 1.298 90 I HN 0.727 nan 8.210 nan 0.000 0.463 91 G N 1.029 109.866 108.800 0.060 0.000 2.466 91 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 91 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 91 G C -1.935 173.046 174.900 0.135 0.000 1.460 91 G CA -0.386 44.781 45.100 0.111 0.000 0.791 91 G HN -0.030 nan 8.290 nan 0.000 0.505 92 V N 0.268 120.289 119.914 0.180 0.000 2.638 92 V HA 0.667 4.788 4.120 0.000 0.000 0.306 92 V C -0.675 175.499 176.094 0.133 0.000 1.052 92 V CA -0.801 61.573 62.300 0.123 0.000 0.885 92 V CB 1.581 33.439 31.823 0.059 0.000 0.999 92 V HN 0.900 nan 8.190 nan 0.000 0.424 93 L N 5.323 126.522 121.223 -0.039 0.000 2.282 93 L HA 0.756 5.096 4.340 0.000 0.000 0.288 93 L C -0.454 176.230 176.870 -0.309 0.000 1.033 93 L CA 0.026 54.633 54.840 -0.387 0.000 0.807 93 L CB 1.320 43.049 42.059 -0.551 0.000 1.209 93 L HN 0.715 nan 8.230 nan 0.000 0.423 94 M N 6.448 125.849 119.600 -0.333 0.000 2.243 94 M HA 0.605 5.085 4.480 0.000 0.000 0.324 94 M C -0.722 175.445 176.300 -0.222 0.000 1.031 94 M CA 0.082 55.259 55.300 -0.206 0.000 0.949 94 M CB 1.884 34.412 32.600 -0.119 0.000 1.615 94 M HN 0.615 nan 8.290 nan 0.000 0.430 95 M N 1.101 120.594 119.600 -0.180 0.000 2.704 95 M HA 0.558 5.039 4.480 0.000 0.000 0.284 95 M C -1.100 175.145 176.300 -0.092 0.000 1.275 95 M CA -0.735 54.477 55.300 -0.147 0.000 0.811 95 M CB 2.833 35.316 32.600 -0.196 0.000 1.741 95 M HN 0.530 nan 8.290 nan 0.000 0.458 96 E N 1.183 121.353 120.200 -0.049 0.000 2.275 96 E HA 0.364 4.714 4.350 0.000 0.000 0.270 96 E C -2.009 174.473 176.600 -0.197 0.000 0.882 96 E CA -0.577 55.789 56.400 -0.056 0.000 0.758 96 E CB 1.832 31.583 29.700 0.085 0.000 1.195 96 E HN 0.682 nan 8.360 nan 0.000 0.419 97 D N 2.208 122.328 120.400 -0.467 0.000 2.616 97 D HA 0.063 4.703 4.640 0.000 0.000 0.260 97 D C 1.022 176.446 176.300 -1.461 0.000 1.158 97 D CA -0.488 52.939 54.000 -0.955 0.000 1.085 97 D CB 0.275 40.743 40.800 -0.552 0.000 1.222 97 D HN 0.438 nan 8.370 nan 0.000 0.626 98 E N -0.305 118.926 120.200 -1.614 0.000 2.333 98 E HA -0.125 4.225 4.350 0.000 0.000 0.198 98 E C 0.866 177.223 176.600 -0.405 0.000 1.007 98 E CA 0.918 56.691 56.400 -1.044 0.000 0.845 98 E CB -0.356 28.931 29.700 -0.688 0.000 0.766 98 E HN 0.242 nan 8.360 nan 0.000 0.507 99 S N -0.348 115.123 115.700 -0.381 0.000 2.535 99 S HA 0.401 4.871 4.470 0.000 0.000 0.214 99 S C 0.652 175.159 174.600 -0.155 0.000 0.980 99 S CA 0.479 58.558 58.200 -0.203 0.000 0.907 99 S CB 0.242 63.338 63.200 -0.173 0.000 0.790 99 S HN 0.771 nan 8.310 nan 0.000 0.510 100 G N 0.903 109.585 108.800 -0.197 0.000 2.378 100 G HA2 -0.090 3.870 3.960 0.000 0.000 0.198 100 G HA3 -0.090 3.870 3.960 0.000 0.000 0.198 100 G C -1.274 173.556 174.900 -0.118 0.000 1.223 100 G CA -0.952 44.080 45.100 -0.112 0.000 1.088 100 G HN 0.180 nan 8.290 nan 0.000 0.530 101 L N 1.488 122.669 121.223 -0.070 0.000 2.417 101 L HA 0.685 5.025 4.340 0.000 0.000 0.268 101 L C 0.124 176.950 176.870 -0.073 0.000 1.158 101 L CA 0.575 55.378 54.840 -0.062 0.000 0.819 101 L CB 1.310 43.347 42.059 -0.038 0.000 1.112 101 L HN 0.823 nan 8.230 nan 0.000 0.458 102 D N 1.062 121.413 120.400 -0.081 0.000 2.937 102 D HA 0.416 5.056 4.640 0.000 0.000 0.215 102 D C -1.569 174.671 176.300 -0.100 0.000 1.274 102 D CA -0.463 53.486 54.000 -0.085 0.000 0.869 102 D CB 1.310 42.049 40.800 -0.101 0.000 1.675 102 D HN 0.517 nan 8.370 nan 0.000 0.538 103 E N 2.212 122.366 120.200 -0.077 0.000 2.272 103 E HA 0.525 4.875 4.350 0.000 0.000 0.269 103 E C -0.772 175.791 176.600 -0.063 0.000 0.877 103 E CA -0.992 55.358 56.400 -0.084 0.000 0.755 103 E CB 2.472 32.142 29.700 -0.050 0.000 1.192 103 E HN 0.130 nan 8.360 nan 0.000 0.422 104 K N 2.594 122.939 120.400 -0.092 0.000 2.376 104 K HA 0.453 4.773 4.320 0.000 0.000 0.257 104 K C -0.408 176.193 176.600 0.003 0.000 0.939 104 K CA -0.705 55.566 56.287 -0.028 0.000 0.809 104 K CB 1.966 34.439 32.500 -0.045 0.000 1.121 104 K HN 0.403 nan 8.250 nan 0.000 0.425 105 I N 3.556 124.145 120.570 0.033 0.000 2.648 105 I HA -0.004 4.166 4.170 0.000 0.000 0.284 105 I C 0.154 176.315 176.117 0.075 0.000 1.153 105 I CA -0.136 61.192 61.300 0.048 0.000 1.426 105 I CB 0.345 38.362 38.000 0.029 0.000 1.381 105 I HN 0.313 nan 8.210 nan 0.000 0.571 106 I N 6.135 126.763 120.570 0.097 0.000 2.330 106 I HA 0.519 4.689 4.170 0.000 0.000 0.289 106 I C 0.344 176.490 176.117 0.049 0.000 1.001 106 I CA -0.243 61.124 61.300 0.112 0.000 1.193 106 I CB 0.698 38.811 38.000 0.188 0.000 1.345 106 I HN 0.566 nan 8.210 nan 0.000 0.461 107 A N 6.636 129.461 122.820 0.008 0.000 2.423 107 A HA 0.924 5.244 4.320 0.000 0.000 0.304 107 A C -0.537 176.977 177.584 -0.116 0.000 1.104 107 A CA -0.534 51.476 52.037 -0.045 0.000 0.757 107 A CB 2.228 21.195 19.000 -0.054 0.000 1.313 107 A HN 0.559 nan 8.150 nan 0.000 0.423 108 V N -2.124 117.688 119.914 -0.170 0.000 3.001 108 V HA 0.823 4.943 4.120 0.000 0.000 0.314 108 V C -3.105 172.782 176.094 -0.345 0.000 1.099 108 V CA -2.836 59.237 62.300 -0.379 0.000 0.989 108 V CB 1.564 33.183 31.823 -0.340 0.000 1.040 108 V HN 0.650 nan 8.190 nan 0.000 0.434 109 P HA 0.254 nan 4.420 nan 0.000 0.272 109 P C 0.234 177.466 177.300 -0.113 0.000 1.223 109 P CA 0.185 63.129 63.100 -0.261 0.000 0.784 109 P CB 0.227 31.774 31.700 -0.255 0.000 0.923 110 T N -1.518 113.005 114.554 -0.051 0.000 2.748 110 T HA 0.063 4.413 4.350 0.000 0.000 0.304 110 T C 1.273 176.001 174.700 0.047 0.000 1.041 110 T CA -0.061 62.039 62.100 -0.000 0.000 1.033 110 T CB -0.143 68.723 68.868 -0.004 0.000 0.995 110 T HN 0.170 nan 8.240 nan 0.000 0.536 111 S N 0.552 116.290 115.700 0.063 0.000 2.453 111 S HA -0.022 4.449 4.470 0.000 0.000 0.231 111 S C 1.840 176.482 174.600 0.070 0.000 1.005 111 S CA 0.626 58.879 58.200 0.089 0.000 0.949 111 S CB -0.301 62.949 63.200 0.084 0.000 0.774 111 S HN 0.770 nan 8.310 nan 0.000 0.510 112 K N 1.551 121.979 120.400 0.046 0.000 2.211 112 K HA 0.120 4.440 4.320 0.000 0.000 0.203 112 K C 1.584 178.211 176.600 0.045 0.000 1.050 112 K CA 0.750 57.060 56.287 0.038 0.000 0.945 112 K CB -0.234 32.279 32.500 0.022 0.000 0.732 112 K HN 0.283 nan 8.250 nan 0.000 0.451 113 L N -0.096 121.155 121.223 0.047 0.000 2.127 113 L HA 0.042 4.382 4.340 0.000 0.000 0.203 113 L C 0.153 177.085 176.870 0.103 0.000 1.080 113 L CA 0.699 55.571 54.840 0.053 0.000 0.768 113 L CB 0.106 42.178 42.059 0.023 0.000 0.924 113 L HN 0.228 nan 8.230 nan 0.000 0.444 114 D N -0.872 119.617 120.400 0.148 0.000 2.319 114 D HA 0.124 4.764 4.640 0.000 0.000 0.237 114 D C 0.340 176.800 176.300 0.265 0.000 1.353 114 D CA -0.213 53.935 54.000 0.246 0.000 0.992 114 D CB 1.320 42.365 40.800 0.409 0.000 1.368 114 D HN -0.027 nan 8.370 nan 0.000 0.564 115 I N 2.305 122.978 120.570 0.170 0.000 2.657 115 I HA -0.216 3.954 4.170 0.000 0.000 0.261 115 I C 2.013 178.218 176.117 0.146 0.000 1.212 115 I CA 1.790 63.170 61.300 0.135 0.000 1.453 115 I CB 0.265 38.311 38.000 0.078 0.000 1.092 115 I HN 0.485 nan 8.210 nan 0.000 0.452 116 T N -2.924 111.724 114.554 0.156 0.000 3.113 116 T HA -0.072 4.278 4.350 0.000 0.000 0.263 116 T C 1.278 175.991 174.700 0.022 0.000 1.143 116 T CA 0.766 62.900 62.100 0.057 0.000 1.090 116 T CB -0.565 68.324 68.868 0.035 0.000 0.922 116 T HN 0.296 nan 8.240 nan 0.000 0.521 117 F N 1.006 121.074 119.950 0.198 0.000 2.731 117 F HA 0.278 4.805 4.527 0.000 0.000 0.298 117 F C 2.004 177.887 175.800 0.140 0.000 1.106 117 F CA -0.659 57.424 58.000 0.139 0.000 1.329 117 F CB -0.078 38.933 39.000 0.019 0.000 1.100 117 F HN 0.051 nan 8.300 nan 0.000 0.592 118 D N 0.974 121.558 120.400 0.305 0.000 2.339 118 D HA -0.303 4.337 4.640 0.000 0.000 0.189 118 D C 1.555 177.973 176.300 0.198 0.000 1.022 118 D CA 2.160 56.286 54.000 0.209 0.000 0.884 118 D CB -0.277 40.618 40.800 0.159 0.000 0.916 118 D HN 0.598 nan 8.370 nan 0.000 0.453 119 H N -1.892 117.203 119.070 0.042 0.000 2.533 119 H HA 0.374 4.931 4.556 0.000 0.000 0.271 119 H C 0.422 175.768 175.328 0.030 0.000 1.000 119 H CA -0.426 55.636 56.048 0.023 0.000 1.149 119 H CB -0.150 29.612 29.762 -0.000 0.000 1.375 119 H HN 0.038 nan 8.280 nan 0.000 0.582 120 I N 2.262 122.664 120.570 -0.279 0.000 2.307 120 I HA 0.129 4.299 4.170 0.000 0.000 0.289 120 I C 0.242 176.319 176.117 -0.066 0.000 1.021 120 I CA -0.392 60.764 61.300 -0.239 0.000 1.224 120 I CB 1.426 39.329 38.000 -0.161 0.000 1.376 120 I HN 0.222 nan 8.210 nan 0.000 0.470 121 K N 4.458 124.821 120.400 -0.061 0.000 2.424 121 K HA 0.344 4.664 4.320 0.000 0.000 0.198 121 K C 0.194 176.781 176.600 -0.022 0.000 1.190 121 K CA 0.427 56.700 56.287 -0.023 0.000 0.935 121 K CB 0.943 33.435 32.500 -0.014 0.000 1.087 121 K HN 0.472 nan 8.250 nan 0.000 0.524 122 E N 0.245 120.422 120.200 -0.038 0.000 2.449 122 E HA 0.161 4.511 4.350 0.000 0.000 0.278 122 E C 0.649 177.210 176.600 -0.065 0.000 0.992 122 E CA -0.687 55.691 56.400 -0.037 0.000 0.807 122 E CB 1.078 30.760 29.700 -0.031 0.000 1.350 122 E HN -0.253 nan 8.360 nan 0.000 0.462 123 L N 1.118 122.293 121.223 -0.080 0.000 2.129 123 L HA -0.172 4.168 4.340 0.000 0.000 0.212 123 L C 1.408 178.167 176.870 -0.186 0.000 1.087 123 L CA 1.825 56.573 54.840 -0.154 0.000 0.757 123 L CB -0.998 40.924 42.059 -0.228 0.000 0.896 123 L HN 0.546 nan 8.230 nan 0.000 0.434 124 D N -0.569 119.746 120.400 -0.143 0.000 2.264 124 D HA -0.138 4.502 4.640 0.000 0.000 0.208 124 D C 1.610 177.850 176.300 -0.100 0.000 0.966 124 D CA 0.632 54.557 54.000 -0.125 0.000 0.864 124 D CB -0.012 40.737 40.800 -0.086 0.000 0.933 124 D HN 0.302 nan 8.370 nan 0.000 0.499 125 D N -0.292 120.051 120.400 -0.096 0.000 2.312 125 D HA -0.019 4.621 4.640 0.000 0.000 0.211 125 D C 0.603 176.841 176.300 -0.102 0.000 0.964 125 D CA 0.279 54.219 54.000 -0.100 0.000 0.877 125 D CB 0.210 40.934 40.800 -0.126 0.000 0.924 125 D HN 0.264 nan 8.370 nan 0.000 0.515 126 L N 0.494 121.659 121.223 -0.098 0.000 2.375 126 L HA 0.143 4.484 4.340 0.000 0.000 0.271 126 L C 0.695 177.527 176.870 -0.062 0.000 1.107 126 L CA -0.832 53.966 54.840 -0.069 0.000 0.806 126 L CB 1.486 43.501 42.059 -0.074 0.000 1.146 126 L HN 0.011 nan 8.230 nan 0.000 0.447 127 C N 3.192 122.476 119.300 -0.026 0.000 2.334 127 C HA -0.073 4.387 4.460 0.000 0.000 0.395 127 C C 1.966 176.941 174.990 -0.024 0.000 1.507 127 C CA -0.413 58.598 59.018 -0.012 0.000 1.494 127 C CB -0.423 27.325 27.740 0.013 0.000 2.509 127 C HN 0.848 nan 8.230 nan 0.000 0.599 128 E N 3.651 123.836 120.200 -0.025 0.000 2.058 128 E HA -0.229 4.121 4.350 0.000 0.000 0.194 128 E C 1.798 178.404 176.600 0.009 0.000 0.997 128 E CA 1.629 58.013 56.400 -0.026 0.000 0.801 128 E CB -0.396 29.294 29.700 -0.017 0.000 0.746 128 E HN 0.932 nan 8.360 nan 0.000 0.450 129 M N 0.684 120.295 119.600 0.019 0.000 2.175 129 M HA -0.102 4.378 4.480 0.000 0.000 0.264 129 M C 2.079 178.411 176.300 0.055 0.000 1.063 129 M CA 0.856 56.178 55.300 0.035 0.000 1.119 129 M CB -0.282 32.332 32.600 0.023 0.000 1.377 129 M HN 0.150 nan 8.290 nan 0.000 0.415 130 L N 0.076 121.329 121.223 0.050 0.000 2.046 130 L HA -0.186 4.155 4.340 0.000 0.000 0.208 130 L C 1.963 178.904 176.870 0.119 0.000 1.077 130 L CA 1.981 56.865 54.840 0.072 0.000 0.747 130 L CB -0.724 41.371 42.059 0.060 0.000 0.896 130 L HN 0.279 nan 8.230 nan 0.000 0.432 131 K N -0.441 120.017 120.400 0.097 0.000 2.097 131 K HA -0.153 4.168 4.320 0.000 0.000 0.205 131 K C 2.121 178.908 176.600 0.312 0.000 1.050 131 K CA 1.560 57.948 56.287 0.170 0.000 0.938 131 K CB -0.112 32.326 32.500 -0.103 0.000 0.718 131 K HN 0.298 nan 8.250 nan 0.000 0.442 132 K N 0.657 121.181 120.400 0.207 0.000 2.097 132 K HA -0.150 4.170 4.320 0.000 0.000 0.206 132 K C 2.146 178.890 176.600 0.240 0.000 1.049 132 K CA 1.131 57.552 56.287 0.224 0.000 0.933 132 K CB -0.045 32.541 32.500 0.144 0.000 0.717 132 K HN 0.047 nan 8.250 nan 0.000 0.442 133 R N 1.100 121.712 120.500 0.187 0.000 2.081 133 R HA -0.083 4.257 4.340 0.000 0.000 0.235 133 R C 2.059 178.507 176.300 0.248 0.000 1.131 133 R CA 1.289 57.493 56.100 0.174 0.000 0.960 133 R CB -0.190 30.167 30.300 0.096 0.000 0.856 133 R HN 0.114 nan 8.270 nan 0.000 0.436 134 I N 0.047 120.779 120.570 0.269 0.000 2.142 134 I HA -0.289 3.881 4.170 0.000 0.000 0.240 134 I C 2.268 178.634 176.117 0.416 0.000 1.078 134 I CA 1.223 62.723 61.300 0.333 0.000 1.343 134 I CB -0.364 37.883 38.000 0.411 0.000 1.046 134 I HN 0.041 nan 8.210 nan 0.000 0.405 135 V N 0.756 120.890 119.914 0.367 0.000 2.252 135 V HA -0.386 3.734 4.120 0.000 0.000 0.249 135 V C 2.595 178.837 176.094 0.246 0.000 1.056 135 V CA 2.453 64.910 62.300 0.262 0.000 1.022 135 V CB -1.065 30.915 31.823 0.261 0.000 0.641 135 V HN 0.546 nan 8.190 nan 0.000 0.445 136 H N -0.987 118.211 119.070 0.214 0.000 2.387 136 H HA -0.230 4.326 4.556 0.000 0.000 0.299 136 H C 2.209 177.674 175.328 0.228 0.000 1.099 136 H CA 2.402 58.595 56.048 0.242 0.000 1.315 136 H CB -0.133 29.757 29.762 0.212 0.000 1.380 136 H HN 0.481 nan 8.280 nan 0.000 0.513 137 F N 0.484 120.478 119.950 0.073 0.000 2.098 137 F HA -0.109 4.418 4.527 0.000 0.000 0.294 137 F C 2.013 177.654 175.800 -0.265 0.000 1.107 137 F CA 1.165 59.068 58.000 -0.160 0.000 1.234 137 F CB -0.996 37.752 39.000 -0.420 0.000 1.002 137 F HN -0.015 nan 8.300 nan 0.000 0.472 138 F N 1.351 121.148 119.950 -0.255 0.000 2.216 138 F HA -0.126 4.401 4.527 0.000 0.000 0.300 138 F C 2.377 178.087 175.800 -0.151 0.000 1.085 138 F CA 1.710 59.519 58.000 -0.319 0.000 1.326 138 F CB -0.742 38.162 39.000 -0.160 0.000 1.027 138 F HN 0.121 nan 8.300 nan 0.000 0.497 139 E N -1.514 118.640 120.200 -0.076 0.000 2.358 139 E HA -0.107 4.244 4.350 0.000 0.000 0.195 139 E C 1.154 177.373 176.600 -0.635 0.000 1.010 139 E CA 0.727 56.936 56.400 -0.318 0.000 0.856 139 E CB -0.036 29.411 29.700 -0.422 0.000 0.795 139 E HN 0.546 nan 8.360 nan 0.000 0.504 140 H N -1.680 117.280 119.070 -0.183 0.000 3.170 140 H HA 0.004 4.560 4.556 0.000 0.000 0.264 140 H C 1.331 176.538 175.328 -0.202 0.000 1.113 140 H CA 0.102 56.027 56.048 -0.204 0.000 1.194 140 H CB 0.294 29.880 29.762 -0.293 0.000 1.553 140 H HN 0.267 nan 8.280 nan 0.000 0.538 141 Y N 1.799 121.807 120.300 -0.487 0.000 2.574 141 Y HA 0.089 4.639 4.550 0.000 0.000 0.294 141 Y C 1.028 176.756 175.900 -0.286 0.000 1.142 141 Y CA 0.392 58.156 58.100 -0.560 0.000 1.314 141 Y CB -0.164 37.531 38.460 -1.275 0.000 0.991 141 Y HN -0.142 nan 8.280 nan 0.000 0.555 142 K N 0.080 120.177 120.400 -0.504 0.000 2.414 142 K HA 0.064 4.384 4.320 0.000 0.000 0.204 142 K C 0.484 176.965 176.600 -0.198 0.000 1.026 142 K CA 0.122 56.137 56.287 -0.453 0.000 1.108 142 K CB 0.306 32.464 32.500 -0.571 0.000 0.855 142 K HN 0.109 nan 8.250 nan 0.000 0.517 143 D N 1.120 121.453 120.400 -0.111 0.000 2.265 143 D HA -0.120 4.520 4.640 0.000 0.000 0.208 143 D C 1.131 177.415 176.300 -0.027 0.000 0.977 143 D CA 1.099 55.084 54.000 -0.027 0.000 0.871 143 D CB 0.325 41.145 40.800 0.034 0.000 0.925 143 D HN 0.243 nan 8.370 nan 0.000 0.485 144 L N 0.025 121.220 121.223 -0.047 0.000 2.728 144 L HA 0.240 4.580 4.340 0.000 0.000 0.238 144 L C 0.506 177.354 176.870 -0.036 0.000 1.143 144 L CA -0.076 54.747 54.840 -0.029 0.000 0.937 144 L CB 0.437 42.485 42.059 -0.018 0.000 1.225 144 L HN -0.172 nan 8.230 nan 0.000 0.507 145 E N 1.628 121.793 120.200 -0.058 0.000 2.151 145 E HA 0.186 4.536 4.350 0.000 0.000 0.275 145 E C -0.384 176.193 176.600 -0.038 0.000 0.936 145 E CA -0.556 55.809 56.400 -0.058 0.000 0.777 145 E CB 1.410 31.050 29.700 -0.101 0.000 1.108 145 E HN -0.050 nan 8.360 nan 0.000 0.401 146 K N 2.363 122.750 120.400 -0.022 0.000 2.401 146 K HA 0.132 4.452 4.320 0.000 0.000 0.278 146 K C 0.743 177.344 176.600 0.001 0.000 1.018 146 K CA 1.232 57.516 56.287 -0.005 0.000 0.981 146 K CB 0.349 32.847 32.500 -0.003 0.000 0.933 146 K HN 0.783 nan 8.250 nan 0.000 0.477 147 G N 2.878 111.698 108.800 0.033 0.000 2.189 147 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 147 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 147 G C -0.343 174.602 174.900 0.075 0.000 0.975 147 G CA 0.260 45.400 45.100 0.066 0.000 0.644 147 G HN 0.516 nan 8.290 nan 0.000 0.537 148 K N 0.615 121.030 120.400 0.024 0.000 2.183 148 K HA 0.550 4.870 4.320 0.000 0.000 0.274 148 K C 0.312 176.943 176.600 0.051 0.000 1.009 148 K CA -0.266 55.981 56.287 -0.066 0.000 0.888 148 K CB 1.447 33.862 32.500 -0.141 0.000 1.078 148 K HN 0.656 nan 8.250 nan 0.000 0.459 149 W N -0.002 121.235 121.300 -0.105 0.000 3.074 149 W HA 0.617 5.277 4.660 0.000 0.000 0.332 149 W C -1.686 174.775 176.519 -0.097 0.000 1.253 149 W CA -1.015 56.264 57.345 -0.109 0.000 1.180 149 W CB 0.536 29.943 29.460 -0.088 0.000 1.445 149 W HN 0.062 nan 8.180 nan 0.000 0.573 150 V N 2.224 122.312 119.914 0.290 0.000 2.711 150 V HA 0.414 4.534 4.120 0.000 0.000 0.304 150 V C -0.504 175.734 176.094 0.240 0.000 1.097 150 V CA -0.926 61.469 62.300 0.159 0.000 0.906 150 V CB 1.729 33.587 31.823 0.059 0.000 1.015 150 V HN 0.456 nan 8.190 nan 0.000 0.427 151 K N 2.806 123.358 120.400 0.254 0.000 2.413 151 K HA 0.615 4.935 4.320 0.000 0.000 0.257 151 K C -1.080 175.536 176.600 0.028 0.000 0.946 151 K CA -0.551 55.817 56.287 0.135 0.000 0.823 151 K CB 2.288 34.894 32.500 0.177 0.000 1.109 151 K HN 0.510 nan 8.250 nan 0.000 0.427 152 V N 3.563 123.457 119.914 -0.033 0.000 2.488 152 V HA 0.085 4.205 4.120 0.000 0.000 0.277 152 V C 1.525 177.568 176.094 -0.085 0.000 1.046 152 V CA 0.092 62.323 62.300 -0.114 0.000 0.986 152 V CB 1.084 32.810 31.823 -0.161 0.000 0.989 152 V HN 0.924 nan 8.190 nan 0.000 0.475 153 T N 0.736 115.226 114.554 -0.107 0.000 3.023 153 T HA 0.535 4.885 4.350 0.000 0.000 0.249 153 T C 0.738 175.409 174.700 -0.049 0.000 1.050 153 T CA 0.475 62.543 62.100 -0.053 0.000 1.088 153 T CB 0.694 69.543 68.868 -0.031 0.000 0.946 153 T HN 1.203 nan 8.240 nan 0.000 0.480 154 G N -0.398 108.326 108.800 -0.127 0.000 2.327 154 G HA2 0.405 4.365 3.960 0.000 0.000 0.291 154 G HA3 0.405 4.365 3.960 0.000 0.000 0.291 154 G C -2.291 172.492 174.900 -0.194 0.000 1.290 154 G CA -1.192 43.877 45.100 -0.051 0.000 0.857 154 G HN 0.245 nan 8.290 nan 0.000 0.520 155 W N -0.319 120.989 121.300 0.012 0.000 2.706 155 W HA 0.697 5.358 4.660 0.000 0.000 0.346 155 W C 0.510 177.033 176.519 0.007 0.000 1.071 155 W CA -0.006 57.344 57.345 0.009 0.000 1.206 155 W CB 2.257 31.727 29.460 0.015 0.000 1.413 155 W HN 0.874 nan 8.180 nan 0.000 0.542 156 G N 0.804 109.751 108.800 0.245 0.000 2.471 156 G HA2 0.515 4.475 3.960 0.000 0.000 0.332 156 G HA3 0.515 4.475 3.960 0.000 0.000 0.332 156 G C -0.930 174.057 174.900 0.145 0.000 1.176 156 G CA -0.606 44.583 45.100 0.149 0.000 0.949 156 G HN 0.450 nan 8.290 nan 0.000 0.488 157 D N -0.994 119.460 120.400 0.089 0.000 2.539 157 D HA 0.183 4.823 4.640 0.000 0.000 0.276 157 D C 1.308 177.637 176.300 0.049 0.000 1.206 157 D CA -0.749 53.287 54.000 0.062 0.000 1.081 157 D CB 1.140 41.964 40.800 0.040 0.000 1.142 157 D HN 0.353 nan 8.370 nan 0.000 0.595 158 K N -0.638 119.782 120.400 0.032 0.000 1.985 158 K HA -0.113 4.207 4.320 0.000 0.000 0.210 158 K C 1.996 178.610 176.600 0.023 0.000 1.047 158 K CA 1.292 57.594 56.287 0.025 0.000 0.932 158 K CB -0.392 32.117 32.500 0.015 0.000 0.716 158 K HN 0.282 nan 8.250 nan 0.000 0.439 159 V N 1.993 121.919 119.914 0.020 0.000 2.250 159 V HA -0.336 3.784 4.120 0.000 0.000 0.250 159 V C 2.441 178.547 176.094 0.019 0.000 1.060 159 V CA 2.364 64.674 62.300 0.017 0.000 1.030 159 V CB -0.624 31.209 31.823 0.016 0.000 0.643 159 V HN 0.417 nan 8.190 nan 0.000 0.445 160 K N 0.793 121.208 120.400 0.025 0.000 2.034 160 K HA -0.223 4.098 4.320 0.000 0.000 0.214 160 K C 2.067 178.682 176.600 0.025 0.000 1.051 160 K CA 2.165 58.468 56.287 0.027 0.000 0.931 160 K CB -0.996 31.526 32.500 0.037 0.000 0.715 160 K HN 0.434 nan 8.250 nan 0.000 0.446 161 A N 0.604 123.442 122.820 0.030 0.000 1.883 161 A HA -0.221 4.100 4.320 0.000 0.000 0.217 161 A C 2.082 179.676 177.584 0.017 0.000 1.186 161 A CA 2.111 54.164 52.037 0.027 0.000 0.624 161 A CB -0.704 18.316 19.000 0.033 0.000 0.822 161 A HN 0.561 nan 8.150 nan 0.000 0.444 162 E N -1.044 119.165 120.200 0.015 0.000 2.153 162 E HA -0.117 4.233 4.350 0.000 0.000 0.194 162 E C 2.073 178.678 176.600 0.008 0.000 0.988 162 E CA 1.500 57.905 56.400 0.009 0.000 0.811 162 E CB -0.244 29.461 29.700 0.008 0.000 0.746 162 E HN 0.627 nan 8.360 nan 0.000 0.466 163 T N 1.302 115.862 114.554 0.010 0.000 2.746 163 T HA -0.136 4.215 4.350 0.000 0.000 0.267 163 T C 1.670 176.374 174.700 0.007 0.000 1.039 163 T CA 0.613 62.718 62.100 0.008 0.000 1.142 163 T CB -0.137 68.737 68.868 0.009 0.000 0.866 163 T HN 0.001 nan 8.240 nan 0.000 0.444 164 L N 0.819 122.047 121.223 0.009 0.000 2.012 164 L HA -0.004 4.336 4.340 0.000 0.000 0.210 164 L C 2.285 179.159 176.870 0.007 0.000 1.073 164 L CA 1.455 56.299 54.840 0.007 0.000 0.748 164 L CB -1.082 40.982 42.059 0.009 0.000 0.891 164 L HN 0.319 nan 8.230 nan 0.000 0.431 165 I N -0.886 119.689 120.570 0.008 0.000 2.142 165 I HA -0.345 3.825 4.170 0.000 0.000 0.240 165 I C 2.517 178.637 176.117 0.005 0.000 1.078 165 I CA 1.270 62.574 61.300 0.007 0.000 1.343 165 I CB -0.293 37.709 38.000 0.004 0.000 1.046 165 I HN 0.194 nan 8.210 nan 0.000 0.405 166 K N 1.308 121.710 120.400 0.004 0.000 2.044 166 K HA -0.249 4.071 4.320 0.000 0.000 0.210 166 K C 1.956 178.557 176.600 0.002 0.000 1.049 166 K CA 1.837 58.125 56.287 0.002 0.000 0.927 166 K CB -0.107 32.394 32.500 0.003 0.000 0.713 166 K HN 0.290 nan 8.250 nan 0.000 0.443 167 E N -1.141 119.060 120.200 0.002 0.000 2.085 167 E HA -0.149 4.201 4.350 0.000 0.000 0.194 167 E C 2.030 178.631 176.600 0.001 0.000 0.994 167 E CA 1.172 57.573 56.400 0.001 0.000 0.801 167 E CB -0.253 29.447 29.700 0.001 0.000 0.743 167 E HN 0.576 nan 8.360 nan 0.000 0.453 168 G N 0.878 109.680 108.800 0.002 0.000 2.422 168 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 168 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 168 G C 1.572 176.475 174.900 0.004 0.000 1.140 168 G CA 0.371 45.473 45.100 0.003 0.000 0.775 168 G HN 0.109 nan 8.290 nan 0.000 0.545 169 I N 0.891 121.464 120.570 0.005 0.000 2.202 169 I HA -0.103 4.067 4.170 0.000 0.000 0.242 169 I C 2.154 178.272 176.117 0.001 0.000 1.091 169 I CA 1.080 62.382 61.300 0.004 0.000 1.368 169 I CB -0.105 37.896 38.000 0.002 0.000 1.058 169 I HN 0.029 nan 8.210 nan 0.000 0.410 170 D N 0.392 120.792 120.400 0.000 0.000 2.178 170 D HA -0.164 4.476 4.640 0.000 0.000 0.202 170 D C 2.198 178.497 176.300 -0.002 0.000 0.974 170 D CA 0.930 54.929 54.000 -0.001 0.000 0.841 170 D CB -0.242 40.557 40.800 -0.001 0.000 0.953 170 D HN 0.249 nan 8.370 nan 0.000 0.478 171 R N 0.582 121.081 120.500 -0.003 0.000 2.148 171 R HA -0.063 4.277 4.340 0.000 0.000 0.223 171 R C 0.990 177.287 176.300 -0.006 0.000 1.088 171 R CA 0.134 56.231 56.100 -0.005 0.000 0.985 171 R CB 0.058 30.354 30.300 -0.006 0.000 0.880 171 R HN 0.007 nan 8.270 nan 0.000 0.451 172 N N 0.000 118.697 118.700 -0.004 0.000 1.763 172 N HA 0.000 4.740 4.740 0.000 0.000 0.220 172 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 172 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667