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 3d53_1_F 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 IKEGIDR 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 0.000 176.580 176.600 -0.034 0.000 0.988 5 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 5 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 6 I N 3.133 123.678 120.570 -0.041 0.000 2.353 6 I HA 0.272 4.444 4.170 0.003 0.000 0.293 6 I C -0.074 176.021 176.117 -0.036 0.000 0.992 6 I CA -0.723 60.548 61.300 -0.049 0.000 1.268 6 I CB 1.567 39.521 38.000 -0.076 0.000 1.387 6 I HN -0.014 nan 8.210 nan 0.000 0.478 7 K N 3.765 124.145 120.400 -0.033 0.000 2.380 7 K HA 0.194 4.516 4.320 0.003 0.000 0.267 7 K C 0.971 177.554 176.600 -0.027 0.000 0.990 7 K CA -0.039 56.233 56.287 -0.025 0.000 0.946 7 K CB 0.823 33.309 32.500 -0.024 0.000 0.937 7 K HN 0.785 nan 8.250 nan 0.000 0.491 8 A N 3.395 126.205 122.820 -0.017 0.000 1.929 8 A HA -0.087 4.235 4.320 0.003 0.000 0.216 8 A C 0.233 177.803 177.584 -0.023 0.000 1.176 8 A CA 1.285 53.313 52.037 -0.014 0.000 0.628 8 A CB 0.094 19.093 19.000 -0.002 0.000 0.816 8 A HN 0.628 nan 8.150 nan 0.000 0.444 9 K N -1.644 118.743 120.400 -0.021 0.000 2.471 9 K HA 0.582 4.904 4.320 0.003 0.000 0.252 9 K C 0.407 176.994 176.600 -0.022 0.000 0.938 9 K CA 0.143 56.417 56.287 -0.022 0.000 0.796 9 K CB 2.040 34.530 32.500 -0.016 0.000 1.161 9 K HN 0.089 nan 8.250 nan 0.000 0.425 10 A N 2.955 125.760 122.820 -0.025 0.000 1.898 10 A HA -0.059 4.263 4.320 0.003 0.000 0.214 10 A C 0.584 178.158 177.584 -0.017 0.000 1.183 10 A CA 1.542 53.566 52.037 -0.022 0.000 0.622 10 A CB -0.480 18.505 19.000 -0.025 0.000 0.824 10 A HN 0.888 nan 8.150 nan 0.000 0.444 11 N N -3.398 115.292 118.700 -0.016 0.000 3.204 11 N HA 0.199 4.941 4.740 0.003 0.000 0.285 11 N C -0.171 175.332 175.510 -0.011 0.000 1.536 11 N CA -0.480 52.563 53.050 -0.012 0.000 0.832 11 N CB 0.171 38.652 38.487 -0.010 0.000 1.645 11 N HN -0.115 nan 8.380 nan 0.000 0.586 12 N N -0.448 118.247 118.700 -0.008 0.000 2.364 12 N HA -0.066 4.676 4.740 0.003 0.000 0.183 12 N C -0.278 175.227 175.510 -0.007 0.000 1.022 12 N CA 0.824 53.870 53.050 -0.007 0.000 0.883 12 N CB -0.441 38.044 38.487 -0.004 0.000 0.965 12 N HN 0.531 nan 8.380 nan 0.000 0.438 13 N N 0.829 119.524 118.700 -0.008 0.000 2.279 13 N HA 0.027 4.769 4.740 0.003 0.000 0.226 13 N C -0.393 175.108 175.510 -0.014 0.000 1.126 13 N CA 0.214 53.259 53.050 -0.008 0.000 0.846 13 N CB 0.934 39.418 38.487 -0.005 0.000 1.050 13 N HN 0.246 nan 8.380 nan 0.000 0.502 14 E N 1.484 121.673 120.200 -0.018 0.000 2.352 14 E HA 0.302 4.654 4.350 0.003 0.000 0.280 14 E C -1.457 175.125 176.600 -0.030 0.000 0.930 14 E CA -0.531 55.853 56.400 -0.027 0.000 0.765 14 E CB 2.457 32.141 29.700 -0.026 0.000 1.219 14 E HN 0.112 nan 8.360 nan 0.000 0.434 15 I N 0.491 121.037 120.570 -0.040 0.000 2.689 15 I HA 0.584 4.756 4.170 0.003 0.000 0.299 15 I C -0.394 175.686 176.117 -0.062 0.000 1.059 15 I CA -1.093 60.181 61.300 -0.044 0.000 1.055 15 I CB 1.964 39.940 38.000 -0.040 0.000 1.243 15 I HN 0.115 nan 8.210 nan 0.000 0.425 16 N N 3.842 122.502 118.700 -0.066 0.000 2.434 16 N HA 0.491 5.233 4.740 0.003 0.000 0.272 16 N C -1.017 174.418 175.510 -0.125 0.000 1.040 16 N CA -0.316 52.679 53.050 -0.091 0.000 0.956 16 N CB 2.340 40.776 38.487 -0.086 0.000 1.108 16 N HN 0.452 nan 8.380 nan 0.000 0.481 17 V N 4.028 123.848 119.914 -0.156 0.000 2.409 17 V HA 0.398 4.520 4.120 0.003 0.000 0.290 17 V C 0.396 176.322 176.094 -0.280 0.000 1.017 17 V CA -0.723 61.449 62.300 -0.214 0.000 0.841 17 V CB 1.291 33.011 31.823 -0.171 0.000 1.003 17 V HN 0.487 nan 8.190 nan 0.000 0.426 18 I N 5.761 126.051 120.570 -0.466 0.000 2.379 18 I HA 0.244 4.416 4.170 0.003 0.000 0.290 18 I C -0.185 175.693 176.117 -0.399 0.000 1.063 18 I CA -0.245 60.752 61.300 -0.505 0.000 1.351 18 I CB 0.797 38.300 38.000 -0.828 0.000 1.410 18 I HN 0.359 nan 8.210 nan 0.000 0.505 19 I N 6.997 127.461 120.570 -0.177 0.000 2.441 19 I HA 0.109 4.281 4.170 0.003 0.000 0.287 19 I C 1.150 177.278 176.117 0.018 0.000 1.049 19 I CA 0.309 61.554 61.300 -0.091 0.000 1.381 19 I CB 0.937 38.899 38.000 -0.063 0.000 1.409 19 I HN 0.699 nan 8.210 nan 0.000 0.523 20 E N 5.177 125.403 120.200 0.044 0.000 2.290 20 E HA 0.288 4.640 4.350 0.003 0.000 0.199 20 E C -0.207 176.430 176.600 0.062 0.000 0.912 20 E CA 0.485 56.931 56.400 0.076 0.000 0.924 20 E CB 0.718 30.557 29.700 0.232 0.000 0.901 20 E HN 0.469 nan 8.360 nan 0.000 0.487 21 I N 2.618 123.225 120.570 0.062 0.000 2.468 21 I HA 0.300 4.473 4.170 0.003 0.000 0.284 21 I C -2.660 173.428 176.117 -0.049 0.000 1.038 21 I CA -2.618 58.658 61.300 -0.040 0.000 1.083 21 I CB 1.794 39.539 38.000 -0.425 0.000 1.223 21 I HN -0.244 nan 8.210 nan 0.000 0.443 22 P HA 0.124 nan 4.420 nan 0.000 0.272 22 P C -0.254 177.064 177.300 0.030 0.000 1.223 22 P CA -0.475 62.634 63.100 0.015 0.000 0.784 22 P CB 0.503 32.217 31.700 0.023 0.000 0.923 23 M N 0.393 120.018 119.600 0.041 0.000 2.252 23 M HA 0.171 4.653 4.480 0.003 0.000 0.333 23 M C 0.017 176.343 176.300 0.043 0.000 1.111 23 M CA 0.315 55.640 55.300 0.042 0.000 1.140 23 M CB -0.276 32.344 32.600 0.032 0.000 1.538 23 M HN 0.216 nan 8.290 nan 0.000 0.448 24 N N 1.338 120.057 118.700 0.032 0.000 2.725 24 N HA -0.145 4.597 4.740 0.003 0.000 0.251 24 N C -0.809 174.736 175.510 0.058 0.000 1.031 24 N CA 1.078 54.152 53.050 0.040 0.000 0.720 24 N CB -1.440 37.071 38.487 0.039 0.000 0.930 24 N HN 0.760 nan 8.380 nan 0.000 0.543 25 S N -0.647 115.096 115.700 0.071 0.000 2.624 25 S HA 0.512 4.984 4.470 0.003 0.000 0.246 25 S C 1.206 175.853 174.600 0.078 0.000 1.072 25 S CA 0.069 58.313 58.200 0.073 0.000 1.045 25 S CB 0.870 64.115 63.200 0.075 0.000 0.851 25 S HN 0.975 nan 8.310 nan 0.000 0.480 26 G N 3.287 112.136 108.800 0.081 0.000 2.593 26 G HA2 -0.205 3.757 3.960 0.003 0.000 0.237 26 G HA3 -0.205 3.757 3.960 0.003 0.000 0.237 26 G C -2.259 172.694 174.900 0.090 0.000 1.312 26 G CA -0.155 44.993 45.100 0.081 0.000 0.896 26 G HN 0.258 nan 8.290 nan 0.000 0.574 27 P HA 0.242 nan 4.420 nan 0.000 0.245 27 P C 0.800 178.075 177.300 -0.041 0.000 1.203 27 P CA 0.290 63.430 63.100 0.067 0.000 0.792 27 P CB 0.149 31.909 31.700 0.101 0.000 0.997 28 I N 1.183 121.649 120.570 -0.173 0.000 2.452 28 I HA 0.125 4.297 4.170 0.003 0.000 0.287 28 I C 0.681 176.530 176.117 -0.447 0.000 1.079 28 I CA -0.290 60.712 61.300 -0.497 0.000 1.387 28 I CB -0.286 37.264 38.000 -0.749 0.000 1.404 28 I HN -0.127 nan 8.210 nan 0.000 0.522 29 K N 6.519 126.671 120.400 -0.413 0.000 2.211 29 K HA 0.451 4.773 4.320 0.003 0.000 0.275 29 K C -1.067 175.299 176.600 -0.390 0.000 1.024 29 K CA -0.371 55.763 56.287 -0.255 0.000 0.887 29 K CB 1.139 33.621 32.500 -0.031 0.000 1.084 29 K HN 0.295 nan 8.250 nan 0.000 0.463 30 Y N 0.900 121.146 120.300 -0.091 0.000 2.567 30 Y HA 0.378 4.927 4.550 -0.002 0.000 0.333 30 Y C -0.032 175.863 175.900 -0.009 0.000 1.106 30 Y CA -0.879 57.169 58.100 -0.087 0.000 1.157 30 Y CB 1.885 40.246 38.460 -0.165 0.000 1.277 30 Y HN 0.540 nan 8.280 nan 0.000 0.490 31 E N 0.733 121.043 120.200 0.184 0.000 2.321 31 E HA 0.385 4.737 4.350 0.003 0.000 0.281 31 E C -2.094 174.600 176.600 0.157 0.000 0.910 31 E CA -0.553 55.956 56.400 0.182 0.000 0.770 31 E CB 0.767 30.564 29.700 0.163 0.000 1.225 31 E HN 0.440 nan 8.360 nan 0.000 0.417 32 F N 2.649 122.757 119.950 0.262 0.000 2.495 32 F HA 0.160 4.689 4.527 0.004 0.000 0.365 32 F C 0.763 176.645 175.800 0.136 0.000 1.090 32 F CA 0.221 58.367 58.000 0.244 0.000 1.235 32 F CB 0.767 39.965 39.000 0.331 0.000 1.119 32 F HN 0.545 nan 8.300 nan 0.000 0.562 33 D N 3.093 123.729 120.400 0.393 0.000 2.277 33 D HA 0.106 4.748 4.640 0.003 0.000 0.249 33 D C 0.912 177.307 176.300 0.159 0.000 1.134 33 D CA -0.386 53.710 54.000 0.161 0.000 0.863 33 D CB 1.243 42.089 40.800 0.076 0.000 1.143 33 D HN 0.338 nan 8.370 nan 0.000 0.458 34 K N 2.884 123.311 120.400 0.045 0.000 1.991 34 K HA -0.205 4.117 4.320 0.003 0.000 0.212 34 K C 1.356 177.978 176.600 0.036 0.000 1.049 34 K CA 1.867 58.164 56.287 0.017 0.000 0.932 34 K CB -0.112 32.366 32.500 -0.036 0.000 0.717 34 K HN 0.588 nan 8.250 nan 0.000 0.441 35 E N -0.408 119.808 120.200 0.028 0.000 2.077 35 E HA -0.145 4.207 4.350 0.003 0.000 0.193 35 E C 1.921 178.560 176.600 0.065 0.000 0.989 35 E CA 1.793 58.213 56.400 0.033 0.000 0.800 35 E CB -0.074 29.638 29.700 0.019 0.000 0.746 35 E HN 0.557 nan 8.360 nan 0.000 0.452 36 S N -1.392 114.375 115.700 0.112 0.000 2.439 36 S HA 0.133 4.605 4.470 0.003 0.000 0.224 36 S C 1.801 176.493 174.600 0.154 0.000 1.029 36 S CA 0.367 58.655 58.200 0.147 0.000 0.946 36 S CB 0.418 63.753 63.200 0.226 0.000 0.797 36 S HN 0.383 nan 8.310 nan 0.000 0.504 37 G N 1.341 110.254 108.800 0.188 0.000 2.148 37 G HA2 -0.088 3.874 3.960 0.003 0.000 0.254 37 G HA3 -0.088 3.874 3.960 0.003 0.000 0.254 37 G C 0.180 175.305 174.900 0.374 0.000 0.981 37 G CA 0.080 45.299 45.100 0.197 0.000 0.670 37 G HN 1.230 nan 8.290 nan 0.000 0.528 38 A N -0.562 122.503 122.820 0.407 0.000 2.316 38 A HA 0.771 5.093 4.320 0.003 0.000 0.284 38 A C 0.175 177.981 177.584 0.371 0.000 1.115 38 A CA -0.369 51.872 52.037 0.340 0.000 0.812 38 A CB 1.028 20.146 19.000 0.197 0.000 1.064 38 A HN 1.260 nan 8.150 nan 0.000 0.489 39 L N 2.301 123.517 121.223 -0.011 0.000 2.283 39 L HA 0.495 4.837 4.340 0.003 0.000 0.287 39 L C -1.073 175.735 176.870 -0.105 0.000 1.073 39 L CA 0.223 54.853 54.840 -0.350 0.000 0.822 39 L CB -0.515 41.127 42.059 -0.695 0.000 1.186 39 L HN 0.538 nan 8.230 nan 0.000 0.436 40 F N 3.933 123.859 119.950 -0.040 0.000 2.404 40 F HA 0.385 4.923 4.527 0.019 0.000 0.339 40 F C 0.316 176.158 175.800 0.069 0.000 1.105 40 F CA -0.758 57.264 58.000 0.036 0.000 1.087 40 F CB 1.473 40.494 39.000 0.035 0.000 1.143 40 F HN 0.065 nan 8.300 nan 0.000 0.491 41 V N 3.685 123.693 119.914 0.157 0.000 2.485 41 V HA -0.091 4.031 4.120 0.003 0.000 0.287 41 V C 0.275 176.381 176.094 0.021 0.000 1.022 41 V CA 0.499 62.764 62.300 -0.058 0.000 1.067 41 V CB 0.821 32.545 31.823 -0.166 0.000 0.967 41 V HN 0.804 nan 8.190 nan 0.000 0.479 42 D N 3.153 123.516 120.400 -0.061 0.000 2.269 42 D HA 0.137 4.779 4.640 0.003 0.000 0.220 42 D C 0.915 177.209 176.300 -0.010 0.000 0.962 42 D CA 0.736 54.738 54.000 0.003 0.000 0.884 42 D CB 0.441 41.252 40.800 0.018 0.000 1.023 42 D HN 0.774 nan 8.370 nan 0.000 0.484 43 R N -1.862 118.587 120.500 -0.086 0.000 2.733 43 R HA 0.365 4.707 4.340 0.003 0.000 0.272 43 R C -1.590 174.627 176.300 -0.137 0.000 1.029 43 R CA -0.787 55.308 56.100 -0.008 0.000 0.888 43 R CB 0.213 30.539 30.300 0.042 0.000 1.251 43 R HN -0.189 nan 8.270 nan 0.000 0.464 44 F N 2.096 122.019 119.950 -0.046 0.000 2.334 44 F HA 0.414 4.939 4.527 -0.005 0.000 0.367 44 F C 0.575 176.365 175.800 -0.016 0.000 1.115 44 F CA -0.886 57.091 58.000 -0.038 0.000 1.116 44 F CB 1.429 40.410 39.000 -0.030 0.000 1.230 44 F HN 0.175 nan 8.300 nan 0.000 0.484 45 M N 3.472 123.140 119.600 0.113 0.000 2.249 45 M HA -0.003 4.479 4.480 0.003 0.000 0.340 45 M C 0.958 177.311 176.300 0.089 0.000 1.166 45 M CA 0.290 55.642 55.300 0.087 0.000 1.115 45 M CB 0.625 33.286 32.600 0.101 0.000 1.606 45 M HN 0.576 nan 8.290 nan 0.000 0.448 46 Q N 0.826 120.657 119.800 0.052 0.000 2.319 46 Q HA 0.088 4.430 4.340 0.003 0.000 0.202 46 Q C 0.817 176.838 176.000 0.035 0.000 0.896 46 Q CA 0.374 56.203 55.803 0.042 0.000 0.942 46 Q CB 0.102 28.853 28.738 0.022 0.000 1.083 46 Q HN 0.887 nan 8.270 nan 0.000 0.510 47 T N -2.054 112.522 114.554 0.037 0.000 2.852 47 T HA 0.235 4.587 4.350 0.003 0.000 0.281 47 T C 1.180 175.917 174.700 0.061 0.000 0.993 47 T CA -0.031 62.092 62.100 0.039 0.000 0.933 47 T CB 1.133 70.018 68.868 0.029 0.000 1.187 47 T HN 0.090 nan 8.240 nan 0.000 0.559 48 T N -1.714 112.878 114.554 0.063 0.000 3.163 48 T HA 0.335 4.687 4.350 0.003 0.000 0.252 48 T C 0.513 175.273 174.700 0.099 0.000 1.056 48 T CA -0.498 61.645 62.100 0.072 0.000 0.947 48 T CB -0.752 68.150 68.868 0.056 0.000 1.016 48 T HN 0.531 nan 8.240 nan 0.000 0.554 49 M N 1.783 121.459 119.600 0.127 0.000 2.274 49 M HA 0.503 4.985 4.480 0.003 0.000 0.344 49 M C -0.254 176.201 176.300 0.258 0.000 1.161 49 M CA -0.368 55.054 55.300 0.204 0.000 1.126 49 M CB 1.556 34.284 32.600 0.214 0.000 1.522 49 M HN 0.019 nan 8.290 nan 0.000 0.461 50 S N 0.207 116.041 115.700 0.223 0.000 2.599 50 S HA 0.549 5.021 4.470 0.003 0.000 0.294 50 S C -1.197 173.271 174.600 -0.220 0.000 1.094 50 S CA -0.811 57.469 58.200 0.133 0.000 0.931 50 S CB 0.969 64.217 63.200 0.079 0.000 1.093 50 S HN 0.404 nan 8.310 nan 0.000 0.488 51 Y N 3.104 123.127 120.300 -0.462 0.000 2.620 51 Y HA 0.143 4.696 4.550 0.005 0.000 0.330 51 Y C -1.204 174.350 175.900 -0.577 0.000 1.186 51 Y CA -1.113 56.458 58.100 -0.882 0.000 1.467 51 Y CB 0.379 38.567 38.460 -0.454 0.000 1.262 51 Y HN 0.467 nan 8.280 nan 0.000 0.550 52 P HA 0.097 nan 4.420 nan 0.000 0.245 52 P C -0.512 176.752 177.300 -0.061 0.000 1.206 52 P CA 0.549 63.512 63.100 -0.229 0.000 0.781 52 P CB 0.343 31.920 31.700 -0.205 0.000 0.994 53 C N -0.382 118.909 119.300 -0.015 0.000 2.994 53 C HA 0.357 4.819 4.460 0.003 0.000 0.305 53 C C -0.068 174.983 174.990 0.101 0.000 1.251 53 C CA -0.945 58.112 59.018 0.065 0.000 1.478 53 C CB 1.352 29.168 27.740 0.127 0.000 1.922 53 C HN 0.083 nan 8.230 nan 0.000 0.472 54 N N 1.601 120.339 118.700 0.063 0.000 2.411 54 N HA 0.080 4.822 4.740 0.003 0.000 0.265 54 N C -0.940 174.638 175.510 0.113 0.000 1.266 54 N CA 0.489 53.573 53.050 0.056 0.000 0.889 54 N CB 0.166 38.653 38.487 -0.001 0.000 1.069 54 N HN 0.756 nan 8.380 nan 0.000 0.476 55 Y N 1.307 121.599 120.300 -0.013 0.000 2.377 55 Y HA 0.639 5.191 4.550 0.002 0.000 0.339 55 Y C 0.403 176.311 175.900 0.014 0.000 1.011 55 Y CA -0.351 57.769 58.100 0.034 0.000 1.093 55 Y CB 1.069 39.557 38.460 0.047 0.000 1.201 55 Y HN 0.569 nan 8.280 nan 0.000 0.455 56 G N 3.926 112.299 108.800 -0.712 0.000 2.588 56 G HA2 0.449 4.411 3.960 0.003 0.000 0.281 56 G HA3 0.449 4.411 3.960 0.003 0.000 0.281 56 G C -1.858 172.806 174.900 -0.393 0.000 1.223 56 G CA -0.374 44.426 45.100 -0.501 0.000 0.871 56 G HN 0.854 nan 8.290 nan 0.000 0.492 57 F N -1.190 118.623 119.950 -0.230 0.000 2.643 57 F HA 0.814 5.342 4.527 0.001 0.000 0.314 57 F C -0.867 174.871 175.800 -0.103 0.000 1.096 57 F CA -1.691 56.216 58.000 -0.155 0.000 0.953 57 F CB 1.150 40.096 39.000 -0.091 0.000 1.345 57 F HN 0.409 nan 8.300 nan 0.000 0.468 58 I N 3.051 123.713 120.570 0.154 0.000 2.352 58 I HA 0.332 4.504 4.170 0.003 0.000 0.290 58 I C -2.280 173.972 176.117 0.225 0.000 1.036 58 I CA -1.901 59.441 61.300 0.070 0.000 1.336 58 I CB 0.892 38.915 38.000 0.038 0.000 1.407 58 I HN 0.322 nan 8.210 nan 0.000 0.497 59 P HA 0.005 nan 4.420 nan 0.000 0.270 59 P C -0.028 177.326 177.300 0.090 0.000 1.223 59 P CA 0.159 63.355 63.100 0.161 0.000 0.785 59 P CB 0.376 32.090 31.700 0.022 0.000 0.923 60 D N -1.357 119.085 120.400 0.071 0.000 2.945 60 D HA -0.130 4.512 4.640 0.003 0.000 0.225 60 D C -0.441 175.872 176.300 0.022 0.000 1.158 60 D CA 1.537 55.554 54.000 0.028 0.000 0.805 60 D CB -1.359 39.449 40.800 0.012 0.000 1.098 60 D HN 0.547 nan 8.370 nan 0.000 0.426 61 T N -2.576 111.998 114.554 0.033 0.000 2.924 61 T HA 0.734 5.086 4.350 0.003 0.000 0.291 61 T C -0.479 174.217 174.700 -0.007 0.000 1.045 61 T CA -1.052 61.058 62.100 0.017 0.000 1.015 61 T CB 2.627 71.515 68.868 0.033 0.000 1.103 61 T HN 0.093 nan 8.240 nan 0.000 0.496 62 L N 2.198 123.414 121.223 -0.011 0.000 2.516 62 L HA 0.620 4.962 4.340 0.003 0.000 0.267 62 L C -0.109 176.751 176.870 -0.018 0.000 0.957 62 L CA -0.069 54.757 54.840 -0.024 0.000 0.860 62 L CB 2.068 44.112 42.059 -0.025 0.000 1.265 62 L HN 1.147 nan 8.230 nan 0.000 0.403 63 S N 1.858 117.545 115.700 -0.021 0.000 2.768 63 S HA 0.473 4.945 4.470 0.003 0.000 0.300 63 S C 0.704 175.291 174.600 -0.021 0.000 1.122 63 S CA -0.466 57.724 58.200 -0.016 0.000 0.995 63 S CB 0.961 64.154 63.200 -0.012 0.000 1.195 63 S HN 0.625 nan 8.310 nan 0.000 0.547 64 N N 1.278 119.967 118.700 -0.019 0.000 2.381 64 N HA -0.073 4.669 4.740 0.003 0.000 0.182 64 N C 0.680 176.175 175.510 -0.025 0.000 1.025 64 N CA 1.142 54.179 53.050 -0.020 0.000 0.888 64 N CB -0.244 38.232 38.487 -0.019 0.000 0.965 64 N HN 0.770 nan 8.380 nan 0.000 0.438 65 D N -0.846 119.538 120.400 -0.026 0.000 2.363 65 D HA 0.053 4.695 4.640 0.003 0.000 0.220 65 D C 1.368 177.647 176.300 -0.034 0.000 0.994 65 D CA 0.725 54.707 54.000 -0.030 0.000 0.890 65 D CB -0.414 40.369 40.800 -0.028 0.000 0.906 65 D HN 0.191 nan 8.370 nan 0.000 0.530 66 G N -0.375 108.403 108.800 -0.036 0.000 2.176 66 G HA2 -0.230 3.732 3.960 0.003 0.000 0.253 66 G HA3 -0.230 3.732 3.960 0.003 0.000 0.253 66 G C -0.324 174.541 174.900 -0.058 0.000 0.979 66 G CA 0.238 45.313 45.100 -0.043 0.000 0.641 66 G HN 0.429 nan 8.290 nan 0.000 0.530 67 D N 0.889 121.253 120.400 -0.059 0.000 2.272 67 D HA 0.573 5.215 4.640 0.003 0.000 0.247 67 D C -2.178 174.064 176.300 -0.095 0.000 0.990 67 D CA -1.532 52.414 54.000 -0.090 0.000 0.931 67 D CB 1.324 42.084 40.800 -0.066 0.000 1.195 67 D HN 0.046 nan 8.370 nan 0.000 0.477 68 P HA 0.012 nan 4.420 nan 0.000 0.271 68 P C -0.317 176.973 177.300 -0.017 0.000 1.244 68 P CA -0.389 62.646 63.100 -0.108 0.000 0.793 68 P CB 0.495 32.048 31.700 -0.244 0.000 0.984 69 V N 2.133 122.068 119.914 0.035 0.000 2.446 69 V HA 0.057 4.179 4.120 0.003 0.000 0.276 69 V C 0.397 176.536 176.094 0.075 0.000 1.030 69 V CA 0.262 62.589 62.300 0.044 0.000 1.033 69 V CB -0.475 31.368 31.823 0.033 0.000 0.993 69 V HN 0.610 nan 8.190 nan 0.000 0.477 70 D N 5.079 125.517 120.400 0.063 0.000 2.253 70 D HA 0.576 5.218 4.640 0.003 0.000 0.249 70 D C -0.546 175.751 176.300 -0.006 0.000 1.049 70 D CA -0.563 53.453 54.000 0.026 0.000 0.929 70 D CB 1.924 42.765 40.800 0.069 0.000 1.176 70 D HN 0.209 nan 8.370 nan 0.000 0.437 71 V N 0.709 120.555 119.914 -0.113 0.000 2.686 71 V HA 0.268 4.390 4.120 0.003 0.000 0.306 71 V C -0.331 175.761 176.094 -0.003 0.000 1.065 71 V CA -0.885 61.386 62.300 -0.048 0.000 0.894 71 V CB 1.747 33.526 31.823 -0.073 0.000 1.004 71 V HN 0.490 nan 8.190 nan 0.000 0.424 72 L N 4.581 125.873 121.223 0.116 0.000 2.259 72 L HA 0.450 4.792 4.340 0.003 0.000 0.288 72 L C -0.315 176.601 176.870 0.077 0.000 1.051 72 L CA -0.497 54.456 54.840 0.190 0.000 0.824 72 L CB 1.461 43.678 42.059 0.264 0.000 1.206 72 L HN 0.427 nan 8.230 nan 0.000 0.429 73 V N 5.017 124.944 119.914 0.023 0.000 2.356 73 V HA 0.094 4.216 4.120 0.003 0.000 0.258 73 V C 0.551 176.599 176.094 -0.076 0.000 1.065 73 V CA -0.530 61.731 62.300 -0.064 0.000 0.935 73 V CB 1.132 32.892 31.823 -0.106 0.000 1.061 73 V HN 0.382 nan 8.190 nan 0.000 0.484 74 V N 5.118 124.975 119.914 -0.095 0.000 2.617 74 V HA 0.496 4.618 4.120 0.003 0.000 0.304 74 V C 0.648 176.574 176.094 -0.280 0.000 1.040 74 V CA 0.806 63.054 62.300 -0.087 0.000 1.149 74 V CB 0.494 32.315 31.823 -0.004 0.000 0.914 74 V HN 1.055 nan 8.190 nan 0.000 0.487 75 A N 2.959 125.705 122.820 -0.123 0.000 2.601 75 A HA 0.638 4.960 4.320 0.003 0.000 0.291 75 A C -0.103 177.462 177.584 -0.031 0.000 1.075 75 A CA -0.540 51.406 52.037 -0.152 0.000 0.671 75 A CB 0.793 19.715 19.000 -0.130 0.000 1.277 75 A HN 0.868 nan 8.150 nan 0.000 0.417 76 H N -0.188 118.936 119.070 0.089 0.000 2.562 76 H HA 0.192 4.750 4.556 0.003 0.000 0.267 76 H C -0.139 174.812 175.328 -0.628 0.000 0.959 76 H CA 0.830 56.724 56.048 -0.256 0.000 1.204 76 H CB 0.263 29.826 29.762 -0.331 0.000 1.430 76 H HN 0.569 nan 8.280 nan 0.000 0.545 77 H N -0.838 118.336 119.070 0.173 0.000 2.961 77 H HA 0.237 4.794 4.556 0.003 0.000 0.371 77 H C -2.572 172.791 175.328 0.058 0.000 1.190 77 H CA -2.268 53.843 56.048 0.104 0.000 1.138 77 H CB 1.646 31.465 29.762 0.096 0.000 1.816 77 H HN 0.016 nan 8.280 nan 0.000 0.551 78 P HA 0.151 nan 4.420 nan 0.000 0.272 78 P C -0.421 176.923 177.300 0.074 0.000 1.230 78 P CA -0.359 62.796 63.100 0.090 0.000 0.788 78 P CB 1.002 32.748 31.700 0.076 0.000 0.949 79 V N 1.323 121.259 119.914 0.036 0.000 2.876 79 V HA 0.284 4.406 4.120 0.003 0.000 0.312 79 V C -0.111 175.980 176.094 -0.006 0.000 1.085 79 V CA -1.014 61.294 62.300 0.013 0.000 0.945 79 V CB 2.519 34.341 31.823 -0.001 0.000 1.017 79 V HN 0.475 nan 8.190 nan 0.000 0.428 80 V N 3.220 123.124 119.914 -0.017 0.000 2.740 80 V HA 0.396 4.519 4.120 0.003 0.000 0.303 80 V C -2.362 173.696 176.094 -0.059 0.000 1.054 80 V CA -1.534 60.742 62.300 -0.039 0.000 1.106 80 V CB 0.105 31.904 31.823 -0.039 0.000 0.957 80 V HN 0.757 nan 8.190 nan 0.000 0.486 81 P HA 0.275 nan 4.420 nan 0.000 0.264 81 P C 1.052 178.315 177.300 -0.061 0.000 1.183 81 P CA 1.744 64.748 63.100 -0.160 0.000 0.763 81 P CB 0.699 32.148 31.700 -0.419 0.000 0.807 82 G N 1.689 110.545 108.800 0.094 0.000 2.199 82 G HA2 -0.253 3.709 3.960 0.003 0.000 0.254 82 G HA3 -0.253 3.709 3.960 0.003 0.000 0.254 82 G C 0.415 175.346 174.900 0.051 0.000 0.982 82 G CA 0.339 45.595 45.100 0.260 0.000 0.632 82 G HN 0.804 nan 8.290 nan 0.000 0.529 83 S N -0.732 114.965 115.700 -0.005 0.000 2.614 83 S HA 0.680 5.152 4.470 0.003 0.000 0.265 83 S C 0.028 174.582 174.600 -0.078 0.000 1.303 83 S CA -0.073 58.102 58.200 -0.042 0.000 1.000 83 S CB 2.414 65.592 63.200 -0.036 0.000 0.935 83 S HN 1.076 nan 8.310 nan 0.000 0.551 84 V N 2.357 122.218 119.914 -0.088 0.000 2.409 84 V HA 0.401 4.523 4.120 0.003 0.000 0.291 84 V C -0.215 175.822 176.094 -0.096 0.000 1.020 84 V CA -0.688 61.543 62.300 -0.116 0.000 0.848 84 V CB 0.949 32.698 31.823 -0.123 0.000 0.990 84 V HN 0.826 nan 8.190 nan 0.000 0.430 85 I N 4.288 124.793 120.570 -0.108 0.000 2.331 85 I HA 0.374 4.546 4.170 0.003 0.000 0.292 85 I C 0.370 176.427 176.117 -0.099 0.000 0.998 85 I CA -0.593 60.649 61.300 -0.097 0.000 1.267 85 I CB 1.095 39.031 38.000 -0.107 0.000 1.386 85 I HN 0.489 nan 8.210 nan 0.000 0.476 86 K N 5.099 125.450 120.400 -0.081 0.000 2.339 86 K HA 0.430 4.752 4.320 0.003 0.000 0.286 86 K C -0.955 175.594 176.600 -0.085 0.000 1.050 86 K CA -0.185 56.058 56.287 -0.074 0.000 0.956 86 K CB 0.791 33.259 32.500 -0.054 0.000 0.990 86 K HN 0.611 nan 8.250 nan 0.000 0.475 87 C N 1.769 121.018 119.300 -0.084 0.000 3.154 87 C HA 0.596 5.058 4.460 0.003 0.000 0.312 87 C C -0.998 173.949 174.990 -0.072 0.000 1.349 87 C CA -1.054 57.906 59.018 -0.098 0.000 1.518 87 C CB 1.841 29.515 27.740 -0.109 0.000 1.934 87 C HN 0.950 nan 8.230 nan 0.000 0.462 88 R N 0.928 121.384 120.500 -0.075 0.000 2.621 88 R HA 0.793 5.135 4.340 0.003 0.000 0.284 88 R C -0.860 175.414 176.300 -0.043 0.000 0.998 88 R CA -0.288 55.783 56.100 -0.048 0.000 0.895 88 R CB 1.366 31.646 30.300 -0.033 0.000 1.195 88 R HN 0.786 nan 8.270 nan 0.000 0.450 89 A N 3.336 126.141 122.820 -0.025 0.000 2.440 89 A HA 0.360 4.682 4.320 0.003 0.000 0.251 89 A C 0.894 178.478 177.584 -0.000 0.000 1.089 89 A CA -0.641 51.390 52.037 -0.010 0.000 0.779 89 A CB -0.154 18.846 19.000 -0.000 0.000 1.022 89 A HN 0.973 nan 8.150 nan 0.000 0.492 90 I N -0.807 119.769 120.570 0.011 0.000 4.403 90 I HA 0.591 4.763 4.170 0.003 0.000 0.331 90 I C 0.614 176.752 176.117 0.036 0.000 1.327 90 I CA 0.234 61.543 61.300 0.015 0.000 1.175 90 I CB 0.440 38.444 38.000 0.007 0.000 1.165 90 I HN 0.718 nan 8.210 nan 0.000 0.413 91 G N 0.707 109.544 108.800 0.062 0.000 2.428 91 G HA2 0.573 4.535 3.960 0.003 0.000 0.304 91 G HA3 0.573 4.535 3.960 0.003 0.000 0.304 91 G C -1.861 173.117 174.900 0.129 0.000 1.303 91 G CA -0.360 44.805 45.100 0.109 0.000 0.825 91 G HN -0.061 nan 8.290 nan 0.000 0.484 92 V N -0.099 119.924 119.914 0.181 0.000 2.888 92 V HA 0.671 4.793 4.120 0.003 0.000 0.309 92 V C -1.126 175.037 176.094 0.115 0.000 1.114 92 V CA -0.725 61.643 62.300 0.114 0.000 0.940 92 V CB 1.890 33.745 31.823 0.054 0.000 1.021 92 V HN 0.889 nan 8.190 nan 0.000 0.426 93 L N 4.842 126.017 121.223 -0.081 0.000 2.307 93 L HA 0.704 5.047 4.340 0.003 0.000 0.284 93 L C -0.442 176.232 176.870 -0.328 0.000 1.023 93 L CA -0.095 54.501 54.840 -0.407 0.000 0.810 93 L CB 1.481 43.193 42.059 -0.578 0.000 1.231 93 L HN 0.580 nan 8.230 nan 0.000 0.423 94 M N 6.522 125.910 119.600 -0.353 0.000 2.205 94 M HA 0.486 4.968 4.480 0.003 0.000 0.344 94 M C -0.830 175.337 176.300 -0.221 0.000 1.085 94 M CA -0.105 55.065 55.300 -0.216 0.000 1.001 94 M CB 1.401 33.919 32.600 -0.135 0.000 1.626 94 M HN 0.645 nan 8.290 nan 0.000 0.442 95 M N 2.189 121.689 119.600 -0.166 0.000 2.593 95 M HA 0.454 4.936 4.480 0.003 0.000 0.290 95 M C -0.587 175.663 176.300 -0.084 0.000 1.244 95 M CA -0.628 54.593 55.300 -0.132 0.000 0.857 95 M CB 3.689 36.188 32.600 -0.168 0.000 1.738 95 M HN 0.634 nan 8.290 nan 0.000 0.461 96 E N 0.402 120.577 120.200 -0.041 0.000 2.277 96 E HA 0.756 5.108 4.350 0.003 0.000 0.266 96 E C -1.896 174.580 176.600 -0.206 0.000 0.901 96 E CA -0.823 55.548 56.400 -0.048 0.000 0.782 96 E CB 2.384 32.135 29.700 0.085 0.000 1.228 96 E HN 0.669 nan 8.360 nan 0.000 0.424 97 D N -0.380 119.712 120.400 -0.514 0.000 2.825 97 D HA 0.020 4.662 4.640 0.003 0.000 0.327 97 D C 0.657 176.120 176.300 -1.395 0.000 1.277 97 D CA -0.655 52.644 54.000 -1.169 0.000 0.950 97 D CB 0.192 40.611 40.800 -0.635 0.000 1.438 97 D HN 0.454 nan 8.370 nan 0.000 0.526 98 E N 0.025 119.348 120.200 -1.461 0.000 2.333 98 E HA -0.109 4.243 4.350 0.003 0.000 0.198 98 E C 0.562 176.984 176.600 -0.296 0.000 1.007 98 E CA 1.189 57.158 56.400 -0.717 0.000 0.845 98 E CB -0.337 29.062 29.700 -0.502 0.000 0.766 98 E HN 0.285 nan 8.360 nan 0.000 0.507 99 S N -0.402 115.117 115.700 -0.301 0.000 2.511 99 S HA 0.434 4.907 4.470 0.003 0.000 0.214 99 S C 0.834 175.362 174.600 -0.120 0.000 0.997 99 S CA 0.195 58.297 58.200 -0.163 0.000 0.908 99 S CB 0.956 64.069 63.200 -0.146 0.000 0.803 99 S HN 0.718 nan 8.310 nan 0.000 0.504 100 G N 0.922 109.636 108.800 -0.144 0.000 2.249 100 G HA2 0.086 4.048 3.960 0.003 0.000 0.089 100 G HA3 0.086 4.048 3.960 0.003 0.000 0.089 100 G C -1.700 173.143 174.900 -0.095 0.000 1.206 100 G CA -0.910 44.139 45.100 -0.084 0.000 1.190 100 G HN 0.201 nan 8.290 nan 0.000 0.454 101 L N 0.827 122.007 121.223 -0.072 0.000 2.333 101 L HA 0.806 5.148 4.340 0.003 0.000 0.269 101 L C -1.122 175.704 176.870 -0.073 0.000 1.010 101 L CA -0.819 53.981 54.840 -0.067 0.000 0.818 101 L CB 2.180 44.216 42.059 -0.039 0.000 1.306 101 L HN 0.649 nan 8.230 nan 0.000 0.430 102 D N 0.587 120.939 120.400 -0.080 0.000 2.947 102 D HA 0.424 5.066 4.640 0.003 0.000 0.224 102 D C -1.495 174.750 176.300 -0.092 0.000 1.230 102 D CA -0.330 53.623 54.000 -0.080 0.000 0.871 102 D CB 2.089 42.834 40.800 -0.093 0.000 1.671 102 D HN 0.478 nan 8.370 nan 0.000 0.507 103 E N 1.841 121.998 120.200 -0.072 0.000 2.256 103 E HA 0.458 4.810 4.350 0.003 0.000 0.268 103 E C -0.784 175.779 176.600 -0.062 0.000 0.877 103 E CA -0.886 55.465 56.400 -0.081 0.000 0.757 103 E CB 2.177 31.848 29.700 -0.049 0.000 1.183 103 E HN 0.144 nan 8.360 nan 0.000 0.418 104 K N 2.442 122.784 120.400 -0.097 0.000 2.345 104 K HA 0.422 4.744 4.320 0.003 0.000 0.255 104 K C -0.736 175.856 176.600 -0.014 0.000 0.934 104 K CA -1.048 55.214 56.287 -0.043 0.000 0.801 104 K CB 1.901 34.353 32.500 -0.079 0.000 1.137 104 K HN 0.294 nan 8.250 nan 0.000 0.424 105 I N 3.334 123.915 120.570 0.019 0.000 2.496 105 I HA 0.035 4.207 4.170 0.003 0.000 0.285 105 I C 0.134 176.284 176.117 0.055 0.000 1.080 105 I CA -0.180 61.139 61.300 0.032 0.000 1.404 105 I CB 0.377 38.388 38.000 0.017 0.000 1.403 105 I HN 0.371 nan 8.210 nan 0.000 0.539 106 I N 6.545 127.165 120.570 0.084 0.000 2.304 106 I HA 0.532 4.704 4.170 0.003 0.000 0.291 106 I C 0.428 176.571 176.117 0.043 0.000 1.018 106 I CA -0.269 61.094 61.300 0.104 0.000 1.260 106 I CB 0.170 38.288 38.000 0.196 0.000 1.390 106 I HN 0.607 nan 8.210 nan 0.000 0.475 107 A N 6.800 129.620 122.820 0.001 0.000 2.435 107 A HA 0.941 5.263 4.320 0.003 0.000 0.296 107 A C -0.594 176.913 177.584 -0.128 0.000 1.147 107 A CA -0.523 51.481 52.037 -0.054 0.000 0.775 107 A CB 2.230 21.189 19.000 -0.067 0.000 1.340 107 A HN 0.552 nan 8.150 nan 0.000 0.427 108 V N -2.817 116.983 119.914 -0.190 0.000 2.962 108 V HA 0.755 4.877 4.120 0.003 0.000 0.313 108 V C -3.175 172.693 176.094 -0.377 0.000 1.099 108 V CA -2.730 59.326 62.300 -0.407 0.000 0.971 108 V CB 1.530 33.151 31.823 -0.336 0.000 1.028 108 V HN 0.637 nan 8.190 nan 0.000 0.430 109 P HA 0.201 nan 4.420 nan 0.000 0.267 109 P C 0.347 177.554 177.300 -0.155 0.000 1.200 109 P CA 0.342 63.265 63.100 -0.295 0.000 0.772 109 P CB 0.187 31.707 31.700 -0.299 0.000 0.855 110 T N -1.056 113.449 114.554 -0.081 0.000 2.795 110 T HA 0.040 4.392 4.350 0.003 0.000 0.314 110 T C 1.189 175.898 174.700 0.015 0.000 1.069 110 T CA -0.188 61.895 62.100 -0.028 0.000 1.071 110 T CB -0.118 68.737 68.868 -0.022 0.000 0.988 110 T HN 0.204 nan 8.240 nan 0.000 0.543 111 S N 0.407 116.130 115.700 0.037 0.000 2.481 111 S HA -0.034 4.438 4.470 0.003 0.000 0.231 111 S C 1.883 176.516 174.600 0.054 0.000 0.996 111 S CA 0.537 58.776 58.200 0.066 0.000 0.942 111 S CB -0.255 62.982 63.200 0.062 0.000 0.768 111 S HN 0.680 nan 8.310 nan 0.000 0.520 112 K N 0.999 121.418 120.400 0.032 0.000 2.097 112 K HA 0.062 4.384 4.320 0.003 0.000 0.205 112 K C 1.756 178.374 176.600 0.029 0.000 1.050 112 K CA 0.875 57.177 56.287 0.025 0.000 0.938 112 K CB -0.173 32.333 32.500 0.011 0.000 0.718 112 K HN 0.327 nan 8.250 nan 0.000 0.442 113 L N -0.130 121.109 121.223 0.027 0.000 2.127 113 L HA -0.000 4.342 4.340 0.003 0.000 0.203 113 L C 0.512 177.427 176.870 0.075 0.000 1.080 113 L CA 0.772 55.630 54.840 0.031 0.000 0.768 113 L CB 0.039 42.098 42.059 -0.001 0.000 0.924 113 L HN 0.137 nan 8.230 nan 0.000 0.444 114 D N -0.698 119.767 120.400 0.109 0.000 2.323 114 D HA 0.120 4.763 4.640 0.003 0.000 0.242 114 D C 0.404 176.837 176.300 0.222 0.000 1.347 114 D CA -0.301 53.821 54.000 0.203 0.000 0.988 114 D CB 1.511 42.498 40.800 0.312 0.000 1.314 114 D HN -0.067 nan 8.370 nan 0.000 0.564 115 I N 2.804 123.470 120.570 0.159 0.000 2.423 115 I HA -0.211 3.961 4.170 0.003 0.000 0.254 115 I C 2.196 178.406 176.117 0.156 0.000 1.151 115 I CA 2.122 63.502 61.300 0.133 0.000 1.421 115 I CB -0.007 38.048 38.000 0.092 0.000 1.079 115 I HN 0.534 nan 8.210 nan 0.000 0.431 116 T N -2.897 111.759 114.554 0.169 0.000 3.072 116 T HA -0.105 4.247 4.350 0.003 0.000 0.266 116 T C 1.432 176.129 174.700 -0.005 0.000 1.127 116 T CA 0.838 63.008 62.100 0.117 0.000 1.107 116 T CB -0.806 68.120 68.868 0.095 0.000 0.910 116 T HN 0.284 nan 8.240 nan 0.000 0.513 117 F N 1.229 121.207 119.950 0.046 0.000 2.765 117 F HA 0.306 4.835 4.527 0.004 0.000 0.302 117 F C 1.792 177.511 175.800 -0.134 0.000 1.111 117 F CA -0.594 57.338 58.000 -0.114 0.000 1.359 117 F CB -0.133 38.799 39.000 -0.114 0.000 1.097 117 F HN 0.187 nan 8.300 nan 0.000 0.577 118 D N 0.005 120.474 120.400 0.115 0.000 2.144 118 D HA -0.237 4.405 4.640 0.003 0.000 0.199 118 D C 2.017 178.360 176.300 0.071 0.000 0.984 118 D CA 1.575 55.633 54.000 0.097 0.000 0.834 118 D CB -0.026 40.842 40.800 0.114 0.000 0.955 118 D HN 0.556 nan 8.370 nan 0.000 0.465 119 H N -1.334 117.757 119.070 0.035 0.000 2.555 119 H HA 0.153 4.711 4.556 0.004 0.000 0.269 119 H C 0.176 175.518 175.328 0.024 0.000 0.988 119 H CA -0.018 56.040 56.048 0.016 0.000 1.178 119 H CB -0.066 29.692 29.762 -0.006 0.000 1.373 119 H HN 0.059 nan 8.280 nan 0.000 0.588 120 I N 2.495 122.860 120.570 -0.341 0.000 2.294 120 I HA 0.075 4.247 4.170 0.003 0.000 0.295 120 I C 0.297 176.386 176.117 -0.047 0.000 1.098 120 I CA -0.012 61.174 61.300 -0.191 0.000 1.277 120 I CB 1.118 39.032 38.000 -0.144 0.000 1.434 120 I HN 0.355 nan 8.210 nan 0.000 0.498 121 K N 4.842 125.229 120.400 -0.021 0.000 2.365 121 K HA 0.177 4.499 4.320 0.003 0.000 0.195 121 K C 0.496 177.093 176.600 -0.004 0.000 1.079 121 K CA 0.429 56.714 56.287 -0.003 0.000 0.979 121 K CB 1.095 33.600 32.500 0.009 0.000 0.929 121 K HN 0.730 nan 8.250 nan 0.000 0.523 122 E N -0.730 119.462 120.200 -0.013 0.000 2.449 122 E HA 0.187 4.539 4.350 0.003 0.000 0.278 122 E C 0.146 176.720 176.600 -0.043 0.000 0.992 122 E CA -0.753 55.636 56.400 -0.018 0.000 0.807 122 E CB 0.595 30.286 29.700 -0.016 0.000 1.350 122 E HN -0.338 nan 8.360 nan 0.000 0.462 123 L N 1.064 122.247 121.223 -0.067 0.000 2.127 123 L HA -0.130 4.212 4.340 0.003 0.000 0.211 123 L C 1.390 178.150 176.870 -0.182 0.000 1.089 123 L CA 1.747 56.495 54.840 -0.154 0.000 0.757 123 L CB -1.048 40.873 42.059 -0.229 0.000 0.899 123 L HN 0.648 nan 8.230 nan 0.000 0.434 124 D N -0.682 119.644 120.400 -0.124 0.000 2.264 124 D HA -0.130 4.512 4.640 0.003 0.000 0.208 124 D C 1.649 177.909 176.300 -0.067 0.000 0.966 124 D CA 0.704 54.643 54.000 -0.102 0.000 0.864 124 D CB 0.004 40.765 40.800 -0.065 0.000 0.933 124 D HN 0.344 nan 8.370 nan 0.000 0.499 125 D N -0.152 120.219 120.400 -0.048 0.000 2.277 125 D HA -0.003 4.639 4.640 0.003 0.000 0.208 125 D C 0.844 177.131 176.300 -0.021 0.000 0.962 125 D CA 0.121 54.111 54.000 -0.016 0.000 0.865 125 D CB 0.401 41.195 40.800 -0.009 0.000 0.939 125 D HN 0.241 nan 8.370 nan 0.000 0.510 126 L N 1.493 122.686 121.223 -0.051 0.000 2.456 126 L HA 0.067 4.409 4.340 0.003 0.000 0.272 126 L C 1.145 177.989 176.870 -0.042 0.000 1.189 126 L CA -0.631 54.185 54.840 -0.040 0.000 0.846 126 L CB 0.679 42.701 42.059 -0.062 0.000 1.111 126 L HN 0.155 nan 8.230 nan 0.000 0.475 127 C N 2.047 121.340 119.300 -0.011 0.000 2.652 127 C HA 0.065 4.527 4.460 0.003 0.000 0.412 127 C C 1.696 176.675 174.990 -0.018 0.000 1.294 127 C CA -0.546 58.468 59.018 -0.008 0.000 2.127 127 C CB 0.585 28.332 27.740 0.011 0.000 2.691 127 C HN 1.039 nan 8.230 nan 0.000 0.615 128 E N 1.296 121.485 120.200 -0.018 0.000 2.058 128 E HA -0.254 4.098 4.350 0.003 0.000 0.194 128 E C 1.855 178.467 176.600 0.020 0.000 0.997 128 E CA 1.763 58.154 56.400 -0.015 0.000 0.801 128 E CB -0.112 29.584 29.700 -0.006 0.000 0.746 128 E HN 0.876 nan 8.360 nan 0.000 0.450 129 M N 0.493 120.109 119.600 0.027 0.000 2.229 129 M HA -0.088 4.394 4.480 0.003 0.000 0.264 129 M C 1.950 178.289 176.300 0.065 0.000 1.063 129 M CA 0.802 56.128 55.300 0.043 0.000 1.114 129 M CB -0.244 32.373 32.600 0.029 0.000 1.387 129 M HN 0.232 nan 8.290 nan 0.000 0.420 130 L N 0.082 121.341 121.223 0.060 0.000 2.046 130 L HA -0.180 4.162 4.340 0.003 0.000 0.208 130 L C 1.951 178.902 176.870 0.135 0.000 1.077 130 L CA 1.995 56.885 54.840 0.084 0.000 0.747 130 L CB -0.743 41.359 42.059 0.071 0.000 0.896 130 L HN 0.264 nan 8.230 nan 0.000 0.432 131 K N -0.672 119.795 120.400 0.111 0.000 2.148 131 K HA -0.156 4.166 4.320 0.003 0.000 0.204 131 K C 2.099 178.908 176.600 0.349 0.000 1.050 131 K CA 1.391 57.802 56.287 0.208 0.000 0.942 131 K CB -0.064 32.380 32.500 -0.093 0.000 0.724 131 K HN 0.278 nan 8.250 nan 0.000 0.446 132 K N 0.554 121.090 120.400 0.226 0.000 2.103 132 K HA -0.106 4.216 4.320 0.003 0.000 0.204 132 K C 2.130 178.880 176.600 0.249 0.000 1.052 132 K CA 0.955 57.382 56.287 0.233 0.000 0.945 132 K CB 0.018 32.608 32.500 0.149 0.000 0.722 132 K HN 0.031 nan 8.250 nan 0.000 0.443 133 R N 1.107 121.728 120.500 0.200 0.000 2.092 133 R HA -0.067 4.275 4.340 0.003 0.000 0.231 133 R C 2.008 178.464 176.300 0.261 0.000 1.119 133 R CA 1.221 57.438 56.100 0.195 0.000 0.970 133 R CB -0.189 30.182 30.300 0.117 0.000 0.864 133 R HN 0.107 nan 8.270 nan 0.000 0.440 134 I N 0.192 120.931 120.570 0.283 0.000 2.142 134 I HA -0.269 3.903 4.170 0.003 0.000 0.240 134 I C 2.233 178.595 176.117 0.408 0.000 1.078 134 I CA 1.136 62.643 61.300 0.345 0.000 1.343 134 I CB -0.232 38.021 38.000 0.422 0.000 1.046 134 I HN 0.046 nan 8.210 nan 0.000 0.405 135 V N 0.418 120.548 119.914 0.361 0.000 2.261 135 V HA -0.344 3.778 4.120 0.003 0.000 0.246 135 V C 2.546 178.801 176.094 0.267 0.000 1.047 135 V CA 2.182 64.639 62.300 0.262 0.000 1.015 135 V CB -0.996 30.976 31.823 0.248 0.000 0.642 135 V HN 0.516 nan 8.190 nan 0.000 0.446 136 H N -0.851 118.354 119.070 0.225 0.000 2.353 136 H HA -0.248 4.310 4.556 0.003 0.000 0.298 136 H C 2.264 177.732 175.328 0.232 0.000 1.103 136 H CA 2.478 58.678 56.048 0.253 0.000 1.293 136 H CB -0.192 29.695 29.762 0.209 0.000 1.372 136 H HN 0.444 nan 8.280 nan 0.000 0.501 137 F N 0.640 120.632 119.950 0.071 0.000 2.069 137 F HA -0.228 4.301 4.527 0.002 0.000 0.298 137 F C 2.107 177.681 175.800 -0.376 0.000 1.113 137 F CA 1.669 59.539 58.000 -0.216 0.000 1.214 137 F CB -0.898 37.813 39.000 -0.482 0.000 0.978 137 F HN 0.023 nan 8.300 nan 0.000 0.474 138 F N 0.943 120.773 119.950 -0.199 0.000 2.293 138 F HA -0.101 4.428 4.527 0.003 0.000 0.300 138 F C 2.357 178.099 175.800 -0.097 0.000 1.086 138 F CA 1.485 59.315 58.000 -0.284 0.000 1.375 138 F CB -0.703 38.208 39.000 -0.147 0.000 1.045 138 F HN 0.076 nan 8.300 nan 0.000 0.516 139 E N -1.265 118.910 120.200 -0.041 0.000 2.347 139 E HA -0.129 4.223 4.350 0.003 0.000 0.196 139 E C 1.189 177.462 176.600 -0.544 0.000 1.008 139 E CA 0.832 57.073 56.400 -0.265 0.000 0.852 139 E CB -0.065 29.419 29.700 -0.359 0.000 0.783 139 E HN 0.562 nan 8.360 nan 0.000 0.505 140 H N -1.807 117.147 119.070 -0.194 0.000 3.241 140 H HA 0.004 4.562 4.556 0.003 0.000 0.260 140 H C 1.467 176.673 175.328 -0.203 0.000 1.084 140 H CA 0.176 56.092 56.048 -0.219 0.000 1.203 140 H CB 0.346 29.902 29.762 -0.344 0.000 1.524 140 H HN 0.262 nan 8.280 nan 0.000 0.521 141 Y N 1.935 121.929 120.300 -0.509 0.000 2.439 141 Y HA 0.102 4.654 4.550 0.002 0.000 0.292 141 Y C 1.267 176.970 175.900 -0.329 0.000 1.130 141 Y CA 0.409 58.137 58.100 -0.619 0.000 1.254 141 Y CB -0.242 37.383 38.460 -1.390 0.000 1.000 141 Y HN -0.152 nan 8.280 nan 0.000 0.554 142 K N 0.370 120.441 120.400 -0.548 0.000 2.410 142 K HA 0.018 4.340 4.320 0.003 0.000 0.200 142 K C 0.598 177.094 176.600 -0.174 0.000 1.023 142 K CA 0.343 56.371 56.287 -0.432 0.000 1.149 142 K CB 0.126 32.334 32.500 -0.487 0.000 0.859 142 K HN 0.173 nan 8.250 nan 0.000 0.514 143 D N 1.347 121.683 120.400 -0.106 0.000 2.190 143 D HA -0.154 4.488 4.640 0.003 0.000 0.200 143 D C 1.256 177.541 176.300 -0.026 0.000 0.992 143 D CA 1.228 55.211 54.000 -0.030 0.000 0.854 143 D CB 0.177 40.990 40.800 0.022 0.000 0.936 143 D HN 0.224 nan 8.370 nan 0.000 0.462 144 L N -0.107 121.090 121.223 -0.043 0.000 2.640 144 L HA 0.212 4.554 4.340 0.003 0.000 0.230 144 L C 0.633 177.482 176.870 -0.035 0.000 1.123 144 L CA -0.158 54.665 54.840 -0.028 0.000 0.900 144 L CB 0.295 42.344 42.059 -0.017 0.000 1.146 144 L HN -0.149 nan 8.230 nan 0.000 0.484 145 E N 2.679 122.843 120.200 -0.059 0.000 2.046 145 E HA 0.080 4.432 4.350 0.003 0.000 0.279 145 E C 0.058 176.638 176.600 -0.034 0.000 0.989 145 E CA -0.459 55.904 56.400 -0.061 0.000 0.798 145 E CB 0.716 30.348 29.700 -0.114 0.000 1.086 145 E HN -0.013 nan 8.360 nan 0.000 0.399 146 K N 3.454 123.844 120.400 -0.017 0.000 2.484 146 K HA -0.023 4.299 4.320 0.003 0.000 0.280 146 K C 0.650 177.254 176.600 0.007 0.000 1.013 146 K CA 1.172 57.459 56.287 -0.000 0.000 1.029 146 K CB 0.194 32.693 32.500 -0.002 0.000 0.902 146 K HN 0.798 nan 8.250 nan 0.000 0.481 147 G N 3.120 111.942 108.800 0.037 0.000 2.168 147 G HA2 -0.273 3.689 3.960 0.003 0.000 0.263 147 G HA3 -0.273 3.689 3.960 0.003 0.000 0.263 147 G C -0.398 174.531 174.900 0.049 0.000 0.977 147 G CA 0.611 45.744 45.100 0.056 0.000 0.659 147 G HN 0.619 nan 8.290 nan 0.000 0.533 148 K N -0.072 120.347 120.400 0.032 0.000 2.427 148 K HA 0.591 4.913 4.320 0.003 0.000 0.252 148 K C -0.354 176.259 176.600 0.023 0.000 0.931 148 K CA -0.676 55.571 56.287 -0.068 0.000 0.793 148 K CB 2.215 34.630 32.500 -0.140 0.000 1.211 148 K HN 0.472 nan 8.250 nan 0.000 0.426 149 W N 0.418 121.655 121.300 -0.105 0.000 3.137 149 W HA 0.630 5.292 4.660 0.004 0.000 0.324 149 W C -1.785 174.683 176.519 -0.085 0.000 1.253 149 W CA -0.916 56.364 57.345 -0.110 0.000 1.183 149 W CB 0.274 29.680 29.460 -0.089 0.000 1.424 149 W HN 0.142 nan 8.180 nan 0.000 0.566 150 V N 2.030 122.065 119.914 0.201 0.000 2.876 150 V HA 0.555 4.677 4.120 0.003 0.000 0.312 150 V C -0.891 175.365 176.094 0.270 0.000 1.085 150 V CA -0.785 61.593 62.300 0.130 0.000 0.945 150 V CB 1.931 33.826 31.823 0.119 0.000 1.017 150 V HN 0.495 nan 8.190 nan 0.000 0.428 151 K N 2.405 122.948 120.400 0.239 0.000 2.541 151 K HA 0.625 4.947 4.320 0.003 0.000 0.250 151 K C -1.440 175.189 176.600 0.049 0.000 0.950 151 K CA -0.391 55.986 56.287 0.150 0.000 0.805 151 K CB 1.927 34.556 32.500 0.216 0.000 1.166 151 K HN 0.401 nan 8.250 nan 0.000 0.430 152 V N 4.446 124.354 119.914 -0.010 0.000 2.555 152 V HA 0.161 4.283 4.120 0.003 0.000 0.286 152 V C 1.156 177.211 176.094 -0.066 0.000 1.044 152 V CA 0.542 62.790 62.300 -0.087 0.000 1.026 152 V CB 1.081 32.826 31.823 -0.131 0.000 0.981 152 V HN 1.064 nan 8.190 nan 0.000 0.480 153 T N 0.755 115.253 114.554 -0.092 0.000 3.000 153 T HA 0.528 4.880 4.350 0.003 0.000 0.248 153 T C 0.703 175.373 174.700 -0.049 0.000 1.034 153 T CA 0.495 62.567 62.100 -0.046 0.000 1.060 153 T CB 0.722 69.575 68.868 -0.026 0.000 0.983 153 T HN 1.156 nan 8.240 nan 0.000 0.482 154 G N -0.497 108.223 108.800 -0.132 0.000 2.325 154 G HA2 0.431 4.393 3.960 0.003 0.000 0.295 154 G HA3 0.431 4.393 3.960 0.003 0.000 0.295 154 G C -2.282 172.478 174.900 -0.233 0.000 1.274 154 G CA -1.154 43.898 45.100 -0.079 0.000 0.857 154 G HN 0.249 nan 8.290 nan 0.000 0.499 155 W N -0.562 120.746 121.300 0.014 0.000 2.799 155 W HA 0.707 5.369 4.660 0.003 0.000 0.349 155 W C 0.383 176.906 176.519 0.007 0.000 1.100 155 W CA -0.156 57.195 57.345 0.010 0.000 1.174 155 W CB 2.414 31.885 29.460 0.017 0.000 1.427 155 W HN 0.877 nan 8.180 nan 0.000 0.547 156 G N 0.922 109.873 108.800 0.252 0.000 2.481 156 G HA2 0.503 4.465 3.960 0.003 0.000 0.315 156 G HA3 0.503 4.465 3.960 0.003 0.000 0.315 156 G C -0.927 174.056 174.900 0.139 0.000 1.231 156 G CA -0.682 44.506 45.100 0.146 0.000 0.968 156 G HN 0.434 nan 8.290 nan 0.000 0.482 157 D N -0.084 120.369 120.400 0.089 0.000 2.440 157 D HA 0.123 4.765 4.640 0.003 0.000 0.269 157 D C 1.433 177.764 176.300 0.052 0.000 1.249 157 D CA -0.649 53.389 54.000 0.063 0.000 1.055 157 D CB 0.932 41.758 40.800 0.043 0.000 1.104 157 D HN 0.390 nan 8.370 nan 0.000 0.561 158 K N -0.847 119.574 120.400 0.035 0.000 2.025 158 K HA -0.131 4.191 4.320 0.003 0.000 0.207 158 K C 1.931 178.544 176.600 0.023 0.000 1.049 158 K CA 1.264 57.567 56.287 0.027 0.000 0.933 158 K CB -0.472 32.038 32.500 0.017 0.000 0.714 158 K HN 0.259 nan 8.250 nan 0.000 0.438 159 V N 1.384 121.311 119.914 0.021 0.000 2.343 159 V HA -0.276 3.846 4.120 0.003 0.000 0.247 159 V C 2.251 178.357 176.094 0.019 0.000 1.051 159 V CA 2.498 64.808 62.300 0.017 0.000 1.036 159 V CB -0.467 31.365 31.823 0.015 0.000 0.654 159 V HN 0.509 nan 8.190 nan 0.000 0.451 160 K N 0.632 121.047 120.400 0.025 0.000 2.074 160 K HA -0.154 4.168 4.320 0.003 0.000 0.209 160 K C 2.091 178.705 176.600 0.023 0.000 1.048 160 K CA 2.210 58.513 56.287 0.025 0.000 0.926 160 K CB -0.773 31.747 32.500 0.035 0.000 0.713 160 K HN 0.571 nan 8.250 nan 0.000 0.444 161 A N 0.904 123.741 122.820 0.028 0.000 1.858 161 A HA -0.210 4.112 4.320 0.003 0.000 0.216 161 A C 1.989 179.582 177.584 0.014 0.000 1.190 161 A CA 1.964 54.015 52.037 0.024 0.000 0.617 161 A CB -0.706 18.312 19.000 0.030 0.000 0.827 161 A HN 0.557 nan 8.150 nan 0.000 0.443 162 E N -0.820 119.387 120.200 0.012 0.000 2.085 162 E HA -0.141 4.211 4.350 0.003 0.000 0.194 162 E C 2.121 178.725 176.600 0.007 0.000 0.994 162 E CA 1.734 58.138 56.400 0.007 0.000 0.801 162 E CB -0.330 29.374 29.700 0.007 0.000 0.743 162 E HN 0.638 nan 8.360 nan 0.000 0.453 163 T N 1.261 115.820 114.554 0.008 0.000 2.674 163 T HA -0.155 4.197 4.350 0.003 0.000 0.265 163 T C 1.741 176.444 174.700 0.005 0.000 1.039 163 T CA 0.777 62.881 62.100 0.007 0.000 1.150 163 T CB -0.256 68.617 68.868 0.008 0.000 0.864 163 T HN -0.008 nan 8.240 nan 0.000 0.427 164 L N 0.641 121.868 121.223 0.007 0.000 2.042 164 L HA -0.009 4.333 4.340 0.003 0.000 0.210 164 L C 2.228 179.100 176.870 0.004 0.000 1.076 164 L CA 1.385 56.228 54.840 0.005 0.000 0.749 164 L CB -0.820 41.242 42.059 0.006 0.000 0.893 164 L HN 0.324 nan 8.230 nan 0.000 0.432 165 I N -1.120 119.453 120.570 0.005 0.000 2.202 165 I HA -0.291 3.881 4.170 0.003 0.000 0.242 165 I C 2.476 178.595 176.117 0.002 0.000 1.091 165 I CA 1.064 62.367 61.300 0.004 0.000 1.368 165 I CB -0.325 37.676 38.000 0.002 0.000 1.058 165 I HN 0.165 nan 8.210 nan 0.000 0.410 166 K N 1.650 122.051 120.400 0.002 0.000 2.044 166 K HA -0.233 4.089 4.320 0.003 0.000 0.210 166 K C 1.863 178.463 176.600 0.000 0.000 1.049 166 K CA 1.854 58.141 56.287 0.001 0.000 0.927 166 K CB -0.280 32.220 32.500 0.001 0.000 0.713 166 K HN 0.326 nan 8.250 nan 0.000 0.443 167 E N -0.975 119.226 120.200 0.000 0.000 2.077 167 E HA -0.114 4.238 4.350 0.003 0.000 0.193 167 E C 2.020 178.619 176.600 -0.002 0.000 0.989 167 E CA 1.087 57.486 56.400 -0.001 0.000 0.800 167 E CB -0.337 29.362 29.700 -0.001 0.000 0.746 167 E HN 0.584 nan 8.360 nan 0.000 0.452 168 G N 1.133 109.933 108.800 -0.000 0.000 2.422 168 G HA2 -0.235 3.727 3.960 0.003 0.000 0.218 168 G HA3 -0.235 3.727 3.960 0.003 0.000 0.218 168 G C 1.582 176.482 174.900 0.000 0.000 1.146 168 G CA 0.541 45.641 45.100 0.000 0.000 0.769 168 G HN 0.125 nan 8.290 nan 0.000 0.547 169 I N 0.792 121.363 120.570 0.001 0.000 2.286 169 I HA -0.075 4.097 4.170 0.003 0.000 0.245 169 I C 2.186 178.302 176.117 -0.002 0.000 1.104 169 I CA 0.943 62.243 61.300 0.000 0.000 1.397 169 I CB -0.095 37.905 38.000 -0.000 0.000 1.072 169 I HN 0.023 nan 8.210 nan 0.000 0.417 170 D N 0.503 120.901 120.400 -0.003 0.000 2.097 170 D HA -0.110 4.532 4.640 0.003 0.000 0.197 170 D C 1.549 177.846 176.300 -0.005 0.000 0.984 170 D CA 0.816 54.814 54.000 -0.004 0.000 0.826 170 D CB -0.180 40.618 40.800 -0.003 0.000 0.973 170 D HN 0.183 nan 8.370 nan 0.000 0.460 171 R N 0.000 120.496 120.500 -0.006 0.000 2.786 171 R HA 0.000 4.342 4.340 0.003 0.000 0.208 171 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 171 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535