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 1x24_1_A DATA FIRST_RESID 9 DATA SEQUENCE PVEVTYKNMR FLITHNPTNA TLNKFIEELK KYGVTTIVRV cEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFDDGAPPSN QIVDDWLSLV KIKFREEPGC CIAVHcVAGL DATA SEQUENCE GRAPVLVALA LIEGGMKYED AVQFIRQKRR GAFNSKQLLY LEKYRPKMRL DATA SEQUENCE RF 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.223 177.300 -0.128 0.000 1.155 9 P CA 0.000 63.011 63.100 -0.149 0.000 0.800 9 P CB 0.000 31.666 31.700 -0.056 0.000 0.726 10 V N -1.032 118.799 119.914 -0.139 0.000 2.465 10 V HA 0.695 4.815 4.120 -0.000 0.000 0.279 10 V C 0.150 176.185 176.094 -0.099 0.000 1.045 10 V CA -0.254 61.985 62.300 -0.102 0.000 0.938 10 V CB 2.414 34.181 31.823 -0.093 0.000 0.986 10 V HN 0.587 nan 8.190 nan 0.000 0.467 11 E N 3.603 123.756 120.200 -0.078 0.000 2.183 11 E HA 0.692 5.042 4.350 -0.000 0.000 0.271 11 E C -1.267 175.342 176.600 0.014 0.000 0.919 11 E CA -0.851 55.523 56.400 -0.044 0.000 0.781 11 E CB 2.191 31.857 29.700 -0.057 0.000 1.140 11 E HN 1.065 nan 8.360 nan 0.000 0.402 12 V N 2.545 122.522 119.914 0.106 0.000 2.686 12 V HA 0.774 4.894 4.120 -0.000 0.000 0.306 12 V C -1.083 175.184 176.094 0.289 0.000 1.065 12 V CA 0.171 62.560 62.300 0.148 0.000 0.894 12 V CB 1.748 33.663 31.823 0.154 0.000 1.004 12 V HN 0.804 nan 8.190 nan 0.000 0.424 13 T N 3.460 118.193 114.554 0.298 0.000 2.912 13 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 13 T C -1.417 173.527 174.700 0.407 0.000 1.052 13 T CA -0.533 61.724 62.100 0.261 0.000 0.996 13 T CB 1.685 70.607 68.868 0.090 0.000 1.070 13 T HN 1.343 nan 8.240 nan 0.000 0.465 14 Y N 2.676 123.016 120.300 0.067 0.000 2.479 14 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 14 Y C 0.359 176.149 175.900 -0.183 0.000 1.055 14 Y CA -0.956 57.106 58.100 -0.062 0.000 1.023 14 Y CB 1.109 39.506 38.460 -0.105 0.000 1.287 14 Y HN 0.987 nan 8.280 nan 0.000 0.447 15 K N 1.558 121.554 120.400 -0.675 0.000 1.692 15 K HA -0.328 3.992 4.320 -0.000 0.000 0.132 15 K C 0.331 176.737 176.600 -0.324 0.000 1.028 15 K CA 1.933 57.830 56.287 -0.651 0.000 0.304 15 K CB -1.312 30.561 32.500 -1.045 0.000 0.686 15 K HN 0.943 nan 8.250 nan 0.000 0.815 16 N N 2.051 120.603 118.700 -0.246 0.000 2.214 16 N HA 0.105 4.845 4.740 -0.000 0.000 0.214 16 N C 0.226 175.434 175.510 -0.503 0.000 1.132 16 N CA 0.124 53.054 53.050 -0.200 0.000 0.856 16 N CB 0.205 38.680 38.487 -0.019 0.000 1.020 16 N HN 0.382 nan 8.380 nan 0.000 0.509 17 M N 0.409 119.609 119.600 -0.666 0.000 2.478 17 M HA 0.399 4.879 4.480 -0.000 0.000 0.327 17 M C -0.251 175.445 176.300 -1.007 0.000 1.187 17 M CA -0.596 53.824 55.300 -1.467 0.000 1.022 17 M CB 2.053 34.194 32.600 -0.764 0.000 1.629 17 M HN -0.045 nan 8.290 nan 0.000 0.461 18 R N 2.156 121.915 120.500 -1.234 0.000 2.549 18 R HA 0.512 4.852 4.340 -0.000 0.000 0.291 18 R C -2.225 173.865 176.300 -0.350 0.000 1.164 18 R CA -0.247 55.575 56.100 -0.464 0.000 0.973 18 R CB 1.138 31.332 30.300 -0.178 0.000 1.210 18 R HN 0.583 nan 8.270 nan 0.000 0.422 19 F N 3.603 123.664 119.950 0.186 0.000 2.507 19 F HA 0.586 5.113 4.527 -0.000 0.000 0.327 19 F C -0.458 175.397 175.800 0.091 0.000 1.068 19 F CA -1.201 56.935 58.000 0.227 0.000 0.965 19 F CB 1.548 40.730 39.000 0.302 0.000 1.192 19 F HN 0.253 nan 8.300 nan 0.000 0.476 20 L N 3.037 124.406 121.223 0.243 0.000 2.356 20 L HA 0.606 4.946 4.340 -0.000 0.000 0.277 20 L C -1.087 175.817 176.870 0.057 0.000 0.996 20 L CA -0.334 54.517 54.840 0.018 0.000 0.822 20 L CB 1.284 43.258 42.059 -0.142 0.000 1.256 20 L HN 0.479 nan 8.230 nan 0.000 0.413 21 I N 4.820 125.384 120.570 -0.010 0.000 2.330 21 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 21 I C 0.187 176.254 176.117 -0.082 0.000 1.025 21 I CA -0.310 60.980 61.300 -0.017 0.000 1.197 21 I CB 1.233 39.200 38.000 -0.054 0.000 1.358 21 I HN 0.679 nan 8.210 nan 0.000 0.467 22 T N 1.509 116.065 114.554 0.002 0.000 2.919 22 T HA 0.490 4.840 4.350 -0.000 0.000 0.282 22 T C -0.154 174.486 174.700 -0.101 0.000 1.020 22 T CA -0.792 61.281 62.100 -0.045 0.000 0.994 22 T CB 1.603 70.608 68.868 0.228 0.000 1.180 22 T HN 0.301 nan 8.240 nan 0.000 0.566 23 H N 0.865 119.922 119.070 -0.021 0.000 2.467 23 H HA 0.371 4.927 4.556 -0.000 0.000 0.331 23 H C 0.245 175.319 175.328 -0.423 0.000 1.120 23 H CA -0.728 55.226 56.048 -0.157 0.000 1.270 23 H CB 0.689 30.373 29.762 -0.130 0.000 1.466 23 H HN 0.730 nan 8.280 nan 0.000 0.504 24 N N 4.293 122.777 118.700 -0.359 0.000 2.411 24 N HA -0.020 4.719 4.740 -0.000 0.000 0.265 24 N C -2.133 173.010 175.510 -0.612 0.000 1.266 24 N CA -0.931 51.725 53.050 -0.656 0.000 0.889 24 N CB 0.540 38.840 38.487 -0.310 0.000 1.069 24 N HN 0.328 nan 8.380 nan 0.000 0.476 25 P HA 0.055 nan 4.420 nan 0.000 0.274 25 P C -0.429 176.567 177.300 -0.506 0.000 1.231 25 P CA -0.365 62.226 63.100 -0.849 0.000 0.790 25 P CB 0.937 31.812 31.700 -1.375 0.000 0.951 26 T N -1.371 112.992 114.554 -0.318 0.000 2.874 26 T HA 0.168 4.518 4.350 -0.000 0.000 0.281 26 T C 1.407 176.012 174.700 -0.158 0.000 0.994 26 T CA -0.740 61.248 62.100 -0.187 0.000 1.015 26 T CB 0.076 68.868 68.868 -0.126 0.000 1.028 26 T HN 0.311 nan 8.240 nan 0.000 0.523 27 N N 0.792 119.443 118.700 -0.082 0.000 2.364 27 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 27 N C 1.762 177.248 175.510 -0.039 0.000 1.022 27 N CA 1.212 54.239 53.050 -0.038 0.000 0.883 27 N CB -0.352 38.129 38.487 -0.009 0.000 0.965 27 N HN 0.808 nan 8.380 nan 0.000 0.438 28 A N 0.534 123.324 122.820 -0.050 0.000 2.169 28 A HA 0.030 4.350 4.320 -0.000 0.000 0.210 28 A C 1.953 179.515 177.584 -0.038 0.000 1.168 28 A CA 0.840 52.856 52.037 -0.035 0.000 0.813 28 A CB -0.145 18.836 19.000 -0.031 0.000 0.861 28 A HN 0.383 nan 8.150 nan 0.000 0.481 29 T N -3.097 111.418 114.554 -0.066 0.000 3.092 29 T HA 0.180 4.530 4.350 -0.000 0.000 0.258 29 T C 1.359 176.039 174.700 -0.034 0.000 1.031 29 T CA 0.370 62.441 62.100 -0.049 0.000 0.925 29 T CB -0.114 68.712 68.868 -0.069 0.000 1.036 29 T HN 0.076 nan 8.240 nan 0.000 0.544 30 L N 2.035 123.222 121.223 -0.060 0.000 2.131 30 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 30 L C 2.034 178.950 176.870 0.077 0.000 1.092 30 L CA 1.587 56.412 54.840 -0.025 0.000 0.759 30 L CB -0.697 41.333 42.059 -0.048 0.000 0.903 30 L HN 0.213 nan 8.230 nan 0.000 0.435 31 N N -0.294 118.435 118.700 0.049 0.000 2.142 31 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 31 N C 1.775 177.320 175.510 0.059 0.000 1.023 31 N CA 1.276 54.357 53.050 0.051 0.000 0.852 31 N CB -0.085 38.420 38.487 0.031 0.000 0.998 31 N HN 0.449 nan 8.380 nan 0.000 0.424 32 K N 0.076 120.516 120.400 0.066 0.000 2.062 32 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 32 K C 1.869 178.537 176.600 0.113 0.000 1.051 32 K CA 0.428 56.756 56.287 0.069 0.000 0.941 32 K CB -0.271 32.265 32.500 0.060 0.000 0.719 32 K HN 0.015 nan 8.250 nan 0.000 0.440 33 F N 2.553 122.482 119.950 -0.035 0.000 2.087 33 F HA -0.319 4.207 4.527 -0.000 0.000 0.299 33 F C 1.852 177.651 175.800 -0.001 0.000 1.100 33 F CA 1.402 59.380 58.000 -0.037 0.000 1.226 33 F CB -0.235 38.695 39.000 -0.116 0.000 0.983 33 F HN -0.087 nan 8.300 nan 0.000 0.479 34 I N 0.524 121.093 120.570 -0.002 0.000 2.076 34 I HA -0.313 3.857 4.170 -0.000 0.000 0.237 34 I C 2.486 178.556 176.117 -0.078 0.000 1.059 34 I CA 1.897 63.147 61.300 -0.085 0.000 1.317 34 I CB -1.617 36.390 38.000 0.012 0.000 1.037 34 I HN 0.296 nan 8.210 nan 0.000 0.398 35 E N 0.583 120.770 120.200 -0.022 0.000 2.169 35 E HA -0.316 4.034 4.350 -0.000 0.000 0.202 35 E C 2.129 178.708 176.600 -0.035 0.000 1.016 35 E CA 2.090 58.478 56.400 -0.020 0.000 0.817 35 E CB -0.020 29.680 29.700 -0.001 0.000 0.736 35 E HN 0.533 nan 8.360 nan 0.000 0.462 36 E N 0.074 120.254 120.200 -0.033 0.000 2.021 36 E HA -0.151 4.199 4.350 -0.000 0.000 0.189 36 E C 2.394 179.006 176.600 0.020 0.000 0.980 36 E CA 0.631 57.030 56.400 -0.001 0.000 0.803 36 E CB -0.117 29.623 29.700 0.067 0.000 0.766 36 E HN 0.291 nan 8.360 nan 0.000 0.449 37 L N 0.851 122.008 121.223 -0.110 0.000 2.089 37 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 37 L C 2.717 179.580 176.870 -0.011 0.000 1.079 37 L CA 1.445 56.223 54.840 -0.103 0.000 0.758 37 L CB -0.472 41.385 42.059 -0.336 0.000 0.891 37 L HN 0.130 nan 8.230 nan 0.000 0.433 38 K N 0.331 120.705 120.400 -0.042 0.000 2.057 38 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 38 K C 2.104 178.690 176.600 -0.024 0.000 1.049 38 K CA 1.275 57.547 56.287 -0.024 0.000 0.931 38 K CB 0.020 32.503 32.500 -0.030 0.000 0.714 38 K HN 0.010 nan 8.250 nan 0.000 0.440 39 K N -0.322 120.042 120.400 -0.060 0.000 2.009 39 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 39 K C 2.130 178.632 176.600 -0.164 0.000 1.049 39 K CA 1.650 57.850 56.287 -0.146 0.000 0.929 39 K CB -0.581 31.765 32.500 -0.256 0.000 0.714 39 K HN 0.274 nan 8.250 nan 0.000 0.440 40 Y N 0.488 120.773 120.300 -0.026 0.000 2.680 40 Y HA 0.010 4.560 4.550 -0.000 0.000 0.303 40 Y C 1.329 177.228 175.900 -0.000 0.000 1.166 40 Y CA 0.849 58.944 58.100 -0.009 0.000 1.344 40 Y CB -0.393 38.063 38.460 -0.008 0.000 1.002 40 Y HN 0.370 nan 8.280 nan 0.000 0.537 41 G N 0.766 109.627 108.800 0.101 0.000 2.246 41 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 41 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 41 G C 0.080 175.026 174.900 0.078 0.000 1.055 41 G CA 0.179 45.321 45.100 0.069 0.000 0.851 41 G HN 0.481 nan 8.290 nan 0.000 0.500 42 V N -1.642 118.318 119.914 0.076 0.000 2.614 42 V HA 0.803 4.923 4.120 -0.000 0.000 0.291 42 V C 1.088 177.199 176.094 0.027 0.000 1.049 42 V CA 0.855 63.189 62.300 0.056 0.000 1.038 42 V CB 1.329 33.175 31.823 0.039 0.000 0.980 42 V HN 0.971 nan 8.190 nan 0.000 0.481 43 T N 0.167 114.732 114.554 0.018 0.000 3.040 43 T HA 0.336 4.686 4.350 -0.000 0.000 0.266 43 T C 0.581 175.293 174.700 0.021 0.000 1.005 43 T CA 0.330 62.437 62.100 0.011 0.000 0.906 43 T CB 0.015 68.878 68.868 -0.007 0.000 1.082 43 T HN 0.809 nan 8.240 nan 0.000 0.531 44 T N 1.655 116.218 114.554 0.015 0.000 2.932 44 T HA 0.653 5.003 4.350 -0.000 0.000 0.318 44 T C -1.842 172.868 174.700 0.016 0.000 1.265 44 T CA -0.643 61.466 62.100 0.015 0.000 1.036 44 T CB 2.383 71.252 68.868 0.002 0.000 1.209 44 T HN 0.379 nan 8.240 nan 0.000 0.484 45 I N 2.245 122.794 120.570 -0.034 0.000 2.512 45 I HA 0.673 4.843 4.170 -0.000 0.000 0.287 45 I C -1.558 174.459 176.117 -0.166 0.000 1.069 45 I CA -0.774 60.510 61.300 -0.026 0.000 1.056 45 I CB 1.109 39.144 38.000 0.058 0.000 1.229 45 I HN 0.379 nan 8.210 nan 0.000 0.429 46 V N 7.834 127.647 119.914 -0.168 0.000 2.398 46 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 46 V C -0.013 175.869 176.094 -0.352 0.000 1.026 46 V CA -0.558 61.555 62.300 -0.313 0.000 0.868 46 V CB 1.589 33.300 31.823 -0.187 0.000 0.982 46 V HN 0.640 nan 8.190 nan 0.000 0.443 47 R N 3.474 123.739 120.500 -0.392 0.000 2.215 47 R HA 0.305 4.645 4.340 -0.000 0.000 0.337 47 R C 0.580 176.744 176.300 -0.227 0.000 1.010 47 R CA -0.353 55.508 56.100 -0.399 0.000 0.871 47 R CB 1.514 31.609 30.300 -0.341 0.000 1.134 47 R HN 0.712 nan 8.270 nan 0.000 0.477 48 V N -1.241 118.540 119.914 -0.222 0.000 3.646 48 V HA 0.151 4.271 4.120 -0.000 0.000 0.277 48 V C 0.575 176.450 176.094 -0.365 0.000 1.274 48 V CA 0.127 62.261 62.300 -0.276 0.000 1.164 48 V CB -0.422 31.155 31.823 -0.409 0.000 0.926 48 V HN 0.581 nan 8.190 nan 0.000 0.442 49 c N -0.657 117.820 118.600 -0.205 0.000 3.205 49 c HA 0.516 5.086 4.570 -0.000 0.000 0.372 49 c C 0.454 174.494 174.090 -0.084 0.000 1.892 49 c CA -0.685 55.555 56.329 -0.149 0.000 1.516 49 c CB 1.721 44.178 42.510 -0.088 0.000 2.371 49 c HN 0.550 nan 8.230 nan 0.000 0.468 50 E N 0.671 120.838 120.200 -0.055 0.000 2.415 50 E HA 0.385 4.735 4.350 -0.000 0.000 0.262 50 E C -0.355 176.224 176.600 -0.034 0.000 1.038 50 E CA 0.038 56.413 56.400 -0.042 0.000 0.921 50 E CB 0.523 30.204 29.700 -0.032 0.000 0.950 50 E HN 0.682 nan 8.360 nan 0.000 0.438 51 A N 2.030 124.809 122.820 -0.067 0.000 2.276 51 A HA 0.303 4.623 4.320 -0.000 0.000 0.300 51 A C 0.338 177.864 177.584 -0.097 0.000 1.235 51 A CA -0.430 51.529 52.037 -0.130 0.000 0.867 51 A CB 0.313 19.204 19.000 -0.182 0.000 1.137 51 A HN 0.647 nan 8.150 nan 0.000 0.527 52 T N -0.484 114.035 114.554 -0.059 0.000 3.380 52 T HA 0.516 4.866 4.350 -0.000 0.000 0.289 52 T C -0.610 174.184 174.700 0.155 0.000 1.012 52 T CA -0.170 61.953 62.100 0.038 0.000 0.944 52 T CB -1.114 67.793 68.868 0.066 0.000 1.172 52 T HN 1.293 nan 8.240 nan 0.000 0.502 53 Y N -2.371 117.919 120.300 -0.017 0.000 2.409 53 Y HA 0.623 5.173 4.550 -0.000 0.000 0.321 53 Y C -1.153 174.752 175.900 0.007 0.000 1.209 53 Y CA -1.857 56.235 58.100 -0.013 0.000 1.086 53 Y CB 0.339 38.779 38.460 -0.033 0.000 1.320 53 Y HN 0.029 nan 8.280 nan 0.000 0.440 54 D N 2.754 123.237 120.400 0.137 0.000 2.451 54 D HA 0.069 4.709 4.640 -0.000 0.000 0.254 54 D C 1.283 177.669 176.300 0.143 0.000 1.204 54 D CA 1.366 55.415 54.000 0.081 0.000 0.896 54 D CB 1.341 42.186 40.800 0.075 0.000 1.136 54 D HN 0.791 nan 8.370 nan 0.000 0.499 55 T N -0.626 113.966 114.554 0.063 0.000 3.067 55 T HA -0.120 4.230 4.350 -0.000 0.000 0.257 55 T C 1.835 176.590 174.700 0.092 0.000 1.105 55 T CA 0.899 63.059 62.100 0.102 0.000 1.104 55 T CB -0.521 68.349 68.868 0.003 0.000 0.925 55 T HN 0.439 nan 8.240 nan 0.000 0.498 56 T N 1.110 115.704 114.554 0.067 0.000 2.760 56 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 56 T C 1.692 176.434 174.700 0.070 0.000 1.047 56 T CA 1.277 63.413 62.100 0.061 0.000 1.139 56 T CB -0.773 68.124 68.868 0.048 0.000 0.855 56 T HN 0.281 nan 8.240 nan 0.000 0.471 57 L N 0.883 122.157 121.223 0.085 0.000 2.109 57 L HA 0.176 4.516 4.340 -0.000 0.000 0.207 57 L C 2.639 179.562 176.870 0.090 0.000 1.086 57 L CA 1.061 55.950 54.840 0.081 0.000 0.760 57 L CB -0.629 41.482 42.059 0.086 0.000 0.910 57 L HN 0.204 nan 8.230 nan 0.000 0.437 58 V N -0.414 119.573 119.914 0.121 0.000 2.323 58 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 58 V C 2.506 178.653 176.094 0.089 0.000 1.041 58 V CA 1.527 63.900 62.300 0.121 0.000 1.025 58 V CB -0.664 31.269 31.823 0.184 0.000 0.656 58 V HN 0.410 nan 8.190 nan 0.000 0.451 59 E N 0.357 120.610 120.200 0.089 0.000 2.160 59 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 59 E C 2.158 178.798 176.600 0.068 0.000 0.991 59 E CA 1.004 57.456 56.400 0.087 0.000 0.810 59 E CB -0.281 29.474 29.700 0.093 0.000 0.742 59 E HN 0.499 nan 8.360 nan 0.000 0.466 60 K N 0.928 121.363 120.400 0.058 0.000 2.362 60 K HA -0.113 4.206 4.320 -0.000 0.000 0.200 60 K C 0.777 177.400 176.600 0.038 0.000 1.046 60 K CA 0.697 57.010 56.287 0.044 0.000 0.952 60 K CB 0.299 32.824 32.500 0.041 0.000 0.753 60 K HN -0.031 nan 8.250 nan 0.000 0.466 61 E N -0.354 119.870 120.200 0.041 0.000 2.419 61 E HA 0.074 4.424 4.350 -0.000 0.000 0.190 61 E C 0.674 177.292 176.600 0.029 0.000 1.040 61 E CA 0.302 56.720 56.400 0.030 0.000 0.900 61 E CB 0.557 30.273 29.700 0.026 0.000 1.054 61 E HN 0.471 nan 8.360 nan 0.000 0.462 62 G N 1.714 110.537 108.800 0.037 0.000 2.155 62 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 62 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 62 G C 0.412 175.341 174.900 0.049 0.000 0.983 62 G CA 0.124 45.246 45.100 0.037 0.000 0.676 62 G HN 0.360 nan 8.290 nan 0.000 0.528 63 I N 1.763 122.368 120.570 0.058 0.000 2.395 63 I HA 0.198 4.367 4.170 -0.000 0.000 0.282 63 I C 0.804 176.975 176.117 0.090 0.000 1.107 63 I CA -1.059 60.277 61.300 0.061 0.000 1.210 63 I CB 0.162 38.182 38.000 0.034 0.000 1.456 63 I HN 0.224 nan 8.210 nan 0.000 0.504 64 H N 4.870 123.942 119.070 0.002 0.000 3.001 64 H HA 0.140 4.696 4.556 -0.000 0.000 0.334 64 H C -0.839 174.476 175.328 -0.022 0.000 1.034 64 H CA 0.370 56.414 56.048 -0.006 0.000 1.420 64 H CB 0.730 30.483 29.762 -0.015 0.000 1.405 64 H HN 0.209 nan 8.280 nan 0.000 0.593 65 V N 7.487 127.029 119.914 -0.619 0.000 2.417 65 V HA 0.248 4.368 4.120 -0.000 0.000 0.291 65 V C 0.019 175.680 176.094 -0.722 0.000 1.024 65 V CA -0.770 61.234 62.300 -0.494 0.000 0.861 65 V CB 1.281 32.964 31.823 -0.233 0.000 0.985 65 V HN 0.591 nan 8.190 nan 0.000 0.436 66 L N 3.997 124.859 121.223 -0.602 0.000 2.317 66 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 66 L C -0.426 176.078 176.870 -0.611 0.000 1.024 66 L CA -0.429 54.003 54.840 -0.680 0.000 0.810 66 L CB 1.686 43.097 42.059 -1.081 0.000 1.240 66 L HN 0.545 nan 8.230 nan 0.000 0.427 67 D N 3.021 123.166 120.400 -0.426 0.000 2.458 67 D HA 0.196 4.836 4.640 -0.000 0.000 0.258 67 D C -1.057 175.283 176.300 0.066 0.000 1.134 67 D CA -0.169 53.711 54.000 -0.201 0.000 0.915 67 D CB 0.788 41.528 40.800 -0.100 0.000 1.028 67 D HN 0.302 nan 8.370 nan 0.000 0.508 68 W N 2.936 124.248 121.300 0.021 0.000 2.101 68 W HA 0.301 4.961 4.660 -0.000 0.000 0.301 68 W C -2.494 174.080 176.519 0.091 0.000 0.846 68 W CA -2.669 54.724 57.345 0.080 0.000 1.823 68 W CB -0.163 29.377 29.460 0.133 0.000 2.007 68 W HN 0.083 nan 8.180 nan 0.000 0.373 69 P HA 0.265 nan 4.420 nan 0.000 0.275 69 P C -0.803 176.594 177.300 0.162 0.000 1.228 69 P CA 0.124 63.255 63.100 0.051 0.000 0.786 69 P CB 0.585 32.284 31.700 -0.001 0.000 0.927 70 F N -1.011 118.946 119.950 0.011 0.000 2.604 70 F HA 0.461 4.988 4.527 -0.000 0.000 0.316 70 F C -0.647 175.135 175.800 -0.029 0.000 1.136 70 F CA -1.522 56.470 58.000 -0.013 0.000 0.989 70 F CB 0.639 39.622 39.000 -0.028 0.000 1.258 70 F HN 0.054 nan 8.300 nan 0.000 0.451 71 D N 3.029 123.507 120.400 0.130 0.000 2.583 71 D HA -0.056 4.584 4.640 -0.000 0.000 0.232 71 D C -0.141 176.203 176.300 0.074 0.000 1.128 71 D CA 0.806 54.837 54.000 0.051 0.000 0.859 71 D CB 0.573 41.401 40.800 0.048 0.000 1.169 71 D HN 0.744 nan 8.370 nan 0.000 0.481 72 D N 2.142 122.540 120.400 -0.003 0.000 2.423 72 D HA 0.139 4.779 4.640 -0.000 0.000 0.238 72 D C 1.096 177.420 176.300 0.040 0.000 1.142 72 D CA 0.966 54.974 54.000 0.014 0.000 0.884 72 D CB 0.566 41.354 40.800 -0.020 0.000 1.199 72 D HN 0.672 nan 8.370 nan 0.000 0.438 73 G N 1.782 110.616 108.800 0.056 0.000 2.187 73 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.261 73 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.261 73 G C 0.096 175.007 174.900 0.018 0.000 1.000 73 G CA 0.695 45.820 45.100 0.042 0.000 0.718 73 G HN 0.871 nan 8.290 nan 0.000 0.519 74 A N -0.355 122.475 122.820 0.017 0.000 2.375 74 A HA 0.792 5.112 4.320 -0.000 0.000 0.295 74 A C -2.526 174.973 177.584 -0.141 0.000 1.066 74 A CA -1.416 50.600 52.037 -0.035 0.000 0.722 74 A CB 1.786 20.793 19.000 0.012 0.000 1.206 74 A HN 0.048 nan 8.150 nan 0.000 0.435 75 P HA 0.096 nan 4.420 nan 0.000 0.262 75 P C -2.229 174.730 177.300 -0.569 0.000 1.182 75 P CA -0.442 62.153 63.100 -0.842 0.000 0.761 75 P CB 0.148 31.362 31.700 -0.810 0.000 0.795 76 P HA -0.092 nan 4.420 nan 0.000 0.235 76 P C 0.356 177.442 177.300 -0.358 0.000 1.670 76 P CA 0.518 63.077 63.100 -0.901 0.000 1.017 76 P CB -0.838 29.787 31.700 -1.792 0.000 1.945 77 S N 2.173 117.758 115.700 -0.191 0.000 2.865 77 S HA -0.295 4.175 4.470 -0.000 0.000 0.630 77 S C 1.002 175.571 174.600 -0.051 0.000 3.160 77 S CA 1.282 59.430 58.200 -0.086 0.000 3.629 77 S CB -1.477 61.692 63.200 -0.051 0.000 0.312 77 S HN 0.430 nan 8.310 nan 0.000 1.632 78 N N -0.867 117.815 118.700 -0.030 0.000 2.325 78 N HA 0.105 4.845 4.740 -0.000 0.000 0.220 78 N C 1.667 177.161 175.510 -0.027 0.000 1.176 78 N CA 0.594 53.642 53.050 -0.002 0.000 0.861 78 N CB -0.001 38.486 38.487 0.000 0.000 1.230 78 N HN 0.624 nan 8.380 nan 0.000 0.479 79 Q N 1.554 121.320 119.800 -0.057 0.000 2.123 79 Q HA 0.182 4.522 4.340 -0.000 0.000 0.199 79 Q C 1.863 177.758 176.000 -0.174 0.000 0.966 79 Q CA 1.138 56.882 55.803 -0.099 0.000 0.845 79 Q CB -0.044 28.638 28.738 -0.094 0.000 0.907 79 Q HN 0.345 nan 8.270 nan 0.000 0.439 80 I N -0.852 119.622 120.570 -0.160 0.000 2.202 80 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 80 I C 1.976 178.043 176.117 -0.083 0.000 1.091 80 I CA 0.739 61.912 61.300 -0.211 0.000 1.368 80 I CB -0.273 37.684 38.000 -0.072 0.000 1.058 80 I HN 0.020 nan 8.210 nan 0.000 0.410 81 V N 0.801 120.712 119.914 -0.004 0.000 2.380 81 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 81 V C 2.100 178.280 176.094 0.144 0.000 1.063 81 V CA 1.967 64.347 62.300 0.134 0.000 1.055 81 V CB -0.680 31.250 31.823 0.178 0.000 0.657 81 V HN 0.437 nan 8.190 nan 0.000 0.455 82 D N -0.191 120.228 120.400 0.033 0.000 2.084 82 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 82 D C 1.967 178.243 176.300 -0.040 0.000 0.985 82 D CA 1.510 55.513 54.000 0.006 0.000 0.826 82 D CB -0.262 40.521 40.800 -0.029 0.000 0.978 82 D HN 0.426 nan 8.370 nan 0.000 0.456 83 D N 0.314 120.604 120.400 -0.183 0.000 2.104 83 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 83 D C 1.930 178.164 176.300 -0.109 0.000 0.994 83 D CA 0.537 54.358 54.000 -0.298 0.000 0.830 83 D CB -0.467 39.854 40.800 -0.798 0.000 0.959 83 D HN 0.426 nan 8.370 nan 0.000 0.452 84 W N 1.393 122.570 121.300 -0.205 0.000 2.333 84 W HA -0.223 4.437 4.660 -0.000 0.000 0.316 84 W C 1.827 178.481 176.519 0.225 0.000 1.215 84 W CA 0.456 57.963 57.345 0.271 0.000 1.278 84 W CB -0.533 29.111 29.460 0.307 0.000 1.154 84 W HN -0.055 nan 8.180 nan 0.000 0.486 85 L N 1.654 122.908 121.223 0.052 0.000 2.042 85 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 85 L C 3.003 179.824 176.870 -0.081 0.000 1.076 85 L CA 2.538 57.340 54.840 -0.064 0.000 0.749 85 L CB -1.508 40.618 42.059 0.111 0.000 0.893 85 L HN 0.039 nan 8.230 nan 0.000 0.432 86 S N -1.341 114.343 115.700 -0.027 0.000 2.406 86 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 86 S C 1.958 176.540 174.600 -0.030 0.000 1.020 86 S CA 1.015 59.201 58.200 -0.023 0.000 0.965 86 S CB -0.308 62.887 63.200 -0.008 0.000 0.798 86 S HN 0.357 nan 8.310 nan 0.000 0.488 87 L N 1.776 122.994 121.223 -0.007 0.000 2.093 87 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 87 L C 2.135 178.903 176.870 -0.169 0.000 1.085 87 L CA 1.681 56.519 54.840 -0.003 0.000 0.755 87 L CB -0.765 41.406 42.059 0.188 0.000 0.904 87 L HN 0.221 nan 8.230 nan 0.000 0.435 88 V N -0.117 119.645 119.914 -0.253 0.000 2.427 88 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 88 V C 2.622 178.714 176.094 -0.002 0.000 1.051 88 V CA 1.946 64.150 62.300 -0.159 0.000 1.048 88 V CB -0.877 30.885 31.823 -0.101 0.000 0.666 88 V HN 0.526 nan 8.190 nan 0.000 0.456 89 K N -0.176 120.202 120.400 -0.035 0.000 2.103 89 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 89 K C 1.970 178.552 176.600 -0.030 0.000 1.048 89 K CA 1.600 57.868 56.287 -0.030 0.000 0.930 89 K CB -0.017 32.452 32.500 -0.051 0.000 0.716 89 K HN 0.320 nan 8.250 nan 0.000 0.444 90 I N 1.060 121.597 120.570 -0.055 0.000 2.490 90 I HA -0.157 4.013 4.170 -0.000 0.000 0.234 90 I C 2.152 178.213 176.117 -0.093 0.000 1.066 90 I CA 0.820 62.085 61.300 -0.058 0.000 1.405 90 I CB -1.258 36.712 38.000 -0.051 0.000 1.191 90 I HN 0.074 nan 8.210 nan 0.000 0.433 91 K N 1.038 121.325 120.400 -0.189 0.000 2.090 91 K HA -0.241 4.079 4.320 -0.000 0.000 0.218 91 K C 2.142 178.572 176.600 -0.283 0.000 1.055 91 K CA 2.026 58.129 56.287 -0.307 0.000 0.941 91 K CB -1.003 31.175 32.500 -0.537 0.000 0.722 91 K HN 0.307 nan 8.250 nan 0.000 0.458 92 F N 0.448 120.369 119.950 -0.049 0.000 2.325 92 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 92 F C 2.556 178.339 175.800 -0.028 0.000 1.090 92 F CA 0.651 58.623 58.000 -0.047 0.000 1.392 92 F CB -0.046 38.921 39.000 -0.056 0.000 1.053 92 F HN 0.027 nan 8.300 nan 0.000 0.521 93 R N 0.285 120.856 120.500 0.119 0.000 2.062 93 R HA -0.131 4.209 4.340 -0.000 0.000 0.226 93 R C 2.126 178.445 176.300 0.031 0.000 1.125 93 R CA 1.322 57.459 56.100 0.062 0.000 0.966 93 R CB -0.552 29.762 30.300 0.023 0.000 0.861 93 R HN 0.307 nan 8.270 nan 0.000 0.433 94 E N 1.285 121.486 120.200 0.002 0.000 2.070 94 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 94 E C -0.234 176.363 176.600 -0.004 0.000 1.004 94 E CA 1.355 57.747 56.400 -0.013 0.000 0.805 94 E CB 0.229 29.906 29.700 -0.038 0.000 0.744 94 E HN 0.286 nan 8.360 nan 0.000 0.451 95 E N 0.762 120.963 120.200 0.001 0.000 2.873 95 E HA 0.260 4.610 4.350 -0.000 0.000 0.232 95 E C -2.552 174.082 176.600 0.057 0.000 1.123 95 E CA -2.085 54.324 56.400 0.015 0.000 0.809 95 E CB 1.783 31.480 29.700 -0.006 0.000 1.366 95 E HN 0.128 nan 8.360 nan 0.000 0.400 96 P HA -0.107 nan 4.420 nan 0.000 0.261 96 P C 0.840 178.185 177.300 0.074 0.000 1.165 96 P CA 1.157 64.300 63.100 0.072 0.000 0.759 96 P CB 0.474 32.200 31.700 0.042 0.000 0.772 97 G N 1.658 110.508 108.800 0.084 0.000 2.179 97 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 97 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 97 G C 0.489 175.446 174.900 0.095 0.000 1.010 97 G CA 0.077 45.216 45.100 0.065 0.000 0.736 97 G HN 0.857 nan 8.290 nan 0.000 0.513 98 C N -1.407 117.987 119.300 0.157 0.000 2.411 98 C HA 0.900 5.360 4.460 -0.000 0.000 0.358 98 C C 1.227 176.355 174.990 0.230 0.000 1.349 98 C CA -0.838 58.267 59.018 0.145 0.000 2.326 98 C CB 1.376 29.168 27.740 0.086 0.000 2.166 98 C HN 1.186 nan 8.230 nan 0.000 0.609 99 C N 1.232 120.637 119.300 0.175 0.000 2.712 99 C HA 0.771 5.231 4.460 -0.000 0.000 0.308 99 C C -0.588 174.490 174.990 0.148 0.000 1.201 99 C CA -0.576 58.563 59.018 0.202 0.000 1.554 99 C CB 0.104 27.936 27.740 0.152 0.000 2.117 99 C HN 0.884 nan 8.230 nan 0.000 0.480 100 I N 4.566 125.258 120.570 0.202 0.000 2.378 100 I HA 0.545 4.715 4.170 -0.000 0.000 0.291 100 I C 0.487 176.788 176.117 0.308 0.000 0.992 100 I CA -0.136 61.289 61.300 0.209 0.000 1.154 100 I CB 1.659 39.828 38.000 0.281 0.000 1.315 100 I HN 0.857 nan 8.210 nan 0.000 0.448 101 A N 6.619 129.565 122.820 0.211 0.000 2.312 101 A HA 0.840 5.160 4.320 -0.000 0.000 0.326 101 A C -0.748 176.945 177.584 0.182 0.000 1.172 101 A CA -0.434 51.714 52.037 0.185 0.000 0.821 101 A CB 1.213 20.279 19.000 0.109 0.000 1.166 101 A HN 0.456 nan 8.150 nan 0.000 0.493 102 V N 3.221 123.228 119.914 0.156 0.000 2.686 102 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 102 V C -0.741 175.396 176.094 0.072 0.000 1.065 102 V CA -0.511 61.816 62.300 0.046 0.000 0.894 102 V CB 1.731 33.555 31.823 0.002 0.000 1.004 102 V HN 1.300 nan 8.190 nan 0.000 0.424 103 H N 1.248 120.332 119.070 0.024 0.000 3.037 103 H HA 0.753 5.309 4.556 -0.000 0.000 0.355 103 H C -0.285 175.025 175.328 -0.030 0.000 1.263 103 H CA -0.299 55.756 56.048 0.011 0.000 1.129 103 H CB 1.244 31.051 29.762 0.075 0.000 1.861 103 H HN 0.616 nan 8.280 nan 0.000 0.546 104 c N 1.197 119.952 118.600 0.257 0.000 2.792 104 c HA 0.662 5.232 4.570 -0.000 0.000 0.086 104 c C 1.389 175.574 174.090 0.158 0.000 2.339 104 c CA 1.180 57.583 56.329 0.123 0.000 1.394 104 c CB 0.434 42.937 42.510 -0.012 0.000 2.306 104 c HN 0.769 nan 8.230 nan 0.000 0.400 105 V N -0.512 119.428 119.914 0.043 0.000 4.518 105 V HA 0.401 4.521 4.120 -0.000 0.000 0.148 105 V C 1.841 177.915 176.094 -0.034 0.000 1.333 105 V CA 1.033 63.330 62.300 -0.005 0.000 1.088 105 V CB -0.575 31.243 31.823 -0.009 0.000 1.192 105 V HN 0.739 nan 8.190 nan 0.000 0.625 106 A N 0.377 123.178 122.820 -0.032 0.000 2.239 106 A HA 0.574 4.894 4.320 -0.000 0.000 0.209 106 A C 1.249 178.810 177.584 -0.039 0.000 1.171 106 A CA 1.300 53.309 52.037 -0.048 0.000 0.768 106 A CB -1.077 17.898 19.000 -0.042 0.000 0.790 106 A HN 2.117 nan 8.150 nan 0.000 0.478 107 G N -1.124 107.693 108.800 0.029 0.000 3.435 107 G HA2 0.258 4.218 3.960 -0.000 0.000 0.683 107 G HA3 0.258 4.218 3.960 -0.000 0.000 0.683 107 G C -0.038 174.926 174.900 0.107 0.000 1.189 107 G CA -0.642 44.560 45.100 0.169 0.000 1.069 107 G HN 0.829 nan 8.290 nan 0.000 0.508 108 L N 0.510 121.783 121.223 0.083 0.000 3.542 108 L HA -0.315 4.025 4.340 -0.000 0.000 0.053 108 L C 3.253 180.097 176.870 -0.042 0.000 4.355 108 L CA 3.992 58.822 54.840 -0.018 0.000 0.629 108 L CB -1.808 40.218 42.059 -0.055 0.000 3.504 108 L HN 2.842 nan 8.230 nan 0.000 0.781 109 G N 0.770 109.543 108.800 -0.044 0.000 3.099 109 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.331 109 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.331 109 G C 0.781 175.642 174.900 -0.064 0.000 1.216 109 G CA 1.907 46.975 45.100 -0.054 0.000 0.977 109 G HN 0.886 nan 8.290 nan 0.000 0.600 110 R N 1.297 121.750 120.500 -0.078 0.000 2.476 110 R HA 0.667 5.007 4.340 -0.000 0.000 0.276 110 R C 2.319 178.621 176.300 0.002 0.000 0.941 110 R CA 1.508 57.603 56.100 -0.008 0.000 1.088 110 R CB -0.799 29.520 30.300 0.032 0.000 1.216 110 R HN 1.063 nan 8.270 nan 0.000 0.533 111 A N 3.455 126.229 122.820 -0.076 0.000 1.869 111 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 111 A C -0.434 177.094 177.584 -0.094 0.000 1.203 111 A CA 1.522 53.507 52.037 -0.085 0.000 0.638 111 A CB -1.578 17.379 19.000 -0.072 0.000 0.831 111 A HN 0.203 nan 8.150 nan 0.000 0.450 112 P HA -0.188 nan 4.420 nan 0.000 0.219 112 P C 1.537 178.864 177.300 0.045 0.000 1.153 112 P CA 1.822 64.803 63.100 -0.198 0.000 0.865 112 P CB -0.250 31.072 31.700 -0.631 0.000 0.788 113 V N -1.003 118.998 119.914 0.145 0.000 2.332 113 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 113 V C 2.379 178.516 176.094 0.071 0.000 1.055 113 V CA 1.708 64.180 62.300 0.287 0.000 1.038 113 V CB -1.138 30.875 31.823 0.317 0.000 0.651 113 V HN 0.150 nan 8.190 nan 0.000 0.450 114 L N -0.750 120.398 121.223 -0.125 0.000 2.131 114 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 114 L C 2.435 179.170 176.870 -0.225 0.000 1.087 114 L CA 0.783 55.349 54.840 -0.457 0.000 0.767 114 L CB -0.400 40.953 42.059 -1.176 0.000 0.917 114 L HN 0.216 nan 8.230 nan 0.000 0.441 115 V N 0.247 120.039 119.914 -0.204 0.000 2.427 115 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 115 V C 2.780 178.850 176.094 -0.040 0.000 1.051 115 V CA 1.684 63.834 62.300 -0.251 0.000 1.048 115 V CB -0.792 30.868 31.823 -0.272 0.000 0.666 115 V HN 0.460 nan 8.190 nan 0.000 0.456 116 A N -0.230 122.639 122.820 0.081 0.000 1.908 116 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 116 A C 2.135 179.722 177.584 0.004 0.000 1.181 116 A CA 1.857 53.953 52.037 0.097 0.000 0.627 116 A CB -0.568 18.516 19.000 0.139 0.000 0.818 116 A HN 0.408 nan 8.150 nan 0.000 0.445 117 L N -0.443 120.771 121.223 -0.014 0.000 2.017 117 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 117 L C 2.980 179.931 176.870 0.135 0.000 1.073 117 L CA 1.970 56.771 54.840 -0.066 0.000 0.745 117 L CB -1.086 40.946 42.059 -0.045 0.000 0.894 117 L HN 0.407 nan 8.230 nan 0.000 0.432 118 A N -1.022 121.982 122.820 0.308 0.000 1.902 118 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 118 A C 2.313 180.072 177.584 0.291 0.000 1.181 118 A CA 1.623 53.869 52.037 0.348 0.000 0.623 118 A CB -0.695 18.558 19.000 0.423 0.000 0.818 118 A HN 0.399 nan 8.150 nan 0.000 0.443 119 L N -0.667 120.665 121.223 0.182 0.000 2.017 119 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 119 L C 2.562 179.464 176.870 0.054 0.000 1.073 119 L CA 1.481 56.369 54.840 0.079 0.000 0.745 119 L CB -0.603 41.424 42.059 -0.053 0.000 0.894 119 L HN 0.395 nan 8.230 nan 0.000 0.432 120 I N -0.283 120.312 120.570 0.041 0.000 2.142 120 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 120 I C 2.472 178.678 176.117 0.149 0.000 1.078 120 I CA 1.154 62.489 61.300 0.060 0.000 1.343 120 I CB -0.286 37.728 38.000 0.022 0.000 1.046 120 I HN 0.214 nan 8.210 nan 0.000 0.405 121 E N 1.168 121.478 120.200 0.183 0.000 2.267 121 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 121 E C 1.876 178.651 176.600 0.293 0.000 0.998 121 E CA 1.039 57.580 56.400 0.234 0.000 0.830 121 E CB -0.346 29.493 29.700 0.232 0.000 0.751 121 E HN 0.451 nan 8.360 nan 0.000 0.491 122 G N -1.349 107.653 108.800 0.337 0.000 3.181 122 G HA2 0.253 4.213 3.960 -0.000 0.000 0.219 122 G HA3 0.253 4.213 3.960 -0.000 0.000 0.219 122 G C 0.850 175.968 174.900 0.363 0.000 1.182 122 G CA 0.157 45.547 45.100 0.484 0.000 0.791 122 G HN 0.443 nan 8.290 nan 0.000 0.537 123 G N -0.557 108.396 108.800 0.255 0.000 2.140 123 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.211 123 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.211 123 G C 0.039 175.001 174.900 0.104 0.000 1.013 123 G CA 0.199 45.404 45.100 0.175 0.000 0.705 123 G HN 0.478 nan 8.290 nan 0.000 0.508 124 M N 0.691 120.317 119.600 0.044 0.000 2.364 124 M HA 0.492 4.972 4.480 -0.000 0.000 0.334 124 M C 0.214 176.497 176.300 -0.028 0.000 1.107 124 M CA -0.910 54.343 55.300 -0.078 0.000 0.988 124 M CB 0.937 33.367 32.600 -0.283 0.000 1.673 124 M HN -0.068 nan 8.290 nan 0.000 0.441 125 K N 2.681 123.061 120.400 -0.034 0.000 2.319 125 K HA -0.013 4.307 4.320 -0.000 0.000 0.265 125 K C 0.570 177.167 176.600 -0.005 0.000 1.000 125 K CA 0.150 56.445 56.287 0.014 0.000 0.943 125 K CB 0.441 32.938 32.500 -0.006 0.000 0.950 125 K HN 0.715 nan 8.250 nan 0.000 0.485 126 Y N 1.738 121.994 120.300 -0.074 0.000 2.114 126 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 126 Y C 1.386 177.202 175.900 -0.140 0.000 1.165 126 Y CA 1.868 59.895 58.100 -0.121 0.000 1.148 126 Y CB -0.368 38.017 38.460 -0.126 0.000 0.972 126 Y HN 0.644 nan 8.280 nan 0.000 0.504 127 E N 0.680 120.308 120.200 -0.953 0.000 2.077 127 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 127 E C 1.660 178.050 176.600 -0.349 0.000 0.989 127 E CA 1.570 57.499 56.400 -0.785 0.000 0.800 127 E CB -0.512 28.802 29.700 -0.644 0.000 0.746 127 E HN 0.573 nan 8.360 nan 0.000 0.452 128 D N 0.456 120.708 120.400 -0.246 0.000 2.116 128 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 128 D C 1.844 178.070 176.300 -0.123 0.000 0.998 128 D CA 1.829 55.735 54.000 -0.157 0.000 0.836 128 D CB -0.386 40.318 40.800 -0.159 0.000 0.951 128 D HN 0.258 nan 8.370 nan 0.000 0.449 129 A N 0.169 122.901 122.820 -0.145 0.000 1.858 129 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 129 A C 2.482 180.071 177.584 0.009 0.000 1.190 129 A CA 1.446 53.438 52.037 -0.074 0.000 0.617 129 A CB -0.913 18.035 19.000 -0.086 0.000 0.827 129 A HN 0.137 nan 8.150 nan 0.000 0.443 130 V N 0.268 120.093 119.914 -0.147 0.000 2.282 130 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 130 V C 2.794 178.926 176.094 0.062 0.000 1.057 130 V CA 2.221 64.419 62.300 -0.170 0.000 1.032 130 V CB -0.852 30.733 31.823 -0.398 0.000 0.645 130 V HN 0.559 nan 8.190 nan 0.000 0.447 131 Q N -1.150 118.651 119.800 0.001 0.000 2.050 131 Q HA -0.195 4.144 4.340 -0.000 0.000 0.202 131 Q C 2.165 178.227 176.000 0.103 0.000 0.980 131 Q CA 1.798 57.626 55.803 0.042 0.000 0.840 131 Q CB -0.572 28.169 28.738 0.005 0.000 0.898 131 Q HN 0.644 nan 8.270 nan 0.000 0.424 132 F N 1.135 121.063 119.950 -0.037 0.000 2.202 132 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 132 F C 2.029 177.842 175.800 0.021 0.000 1.082 132 F CA 1.028 59.010 58.000 -0.030 0.000 1.313 132 F CB -0.101 38.843 39.000 -0.093 0.000 1.024 132 F HN -0.015 nan 8.300 nan 0.000 0.495 133 I N -0.689 119.955 120.570 0.124 0.000 2.400 133 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 133 I C 2.328 178.457 176.117 0.020 0.000 1.109 133 I CA 0.684 62.029 61.300 0.075 0.000 1.425 133 I CB -0.420 37.742 38.000 0.271 0.000 1.094 133 I HN -0.049 nan 8.210 nan 0.000 0.425 134 R N 0.403 120.957 120.500 0.090 0.000 2.193 134 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 134 R C 2.210 178.500 176.300 -0.017 0.000 1.110 134 R CA 0.686 56.815 56.100 0.047 0.000 0.988 134 R CB -0.213 30.142 30.300 0.092 0.000 0.871 134 R HN 0.372 nan 8.270 nan 0.000 0.458 135 Q N 0.912 120.679 119.800 -0.055 0.000 2.135 135 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 135 Q C 1.177 177.117 176.000 -0.100 0.000 0.981 135 Q CA 1.740 57.488 55.803 -0.092 0.000 0.856 135 Q CB 0.218 28.851 28.738 -0.175 0.000 0.902 135 Q HN 0.096 nan 8.270 nan 0.000 0.425 136 K N -1.287 119.041 120.400 -0.120 0.000 2.348 136 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 136 K C 1.727 178.282 176.600 -0.074 0.000 1.052 136 K CA 0.393 56.619 56.287 -0.102 0.000 1.004 136 K CB 0.390 32.814 32.500 -0.127 0.000 0.873 136 K HN -0.105 nan 8.250 nan 0.000 0.523 137 R N 0.013 120.470 120.500 -0.071 0.000 2.257 137 R HA 0.099 4.439 4.340 -0.000 0.000 0.195 137 R C 0.897 177.169 176.300 -0.046 0.000 0.921 137 R CA 1.204 57.262 56.100 -0.071 0.000 1.069 137 R CB 0.260 30.489 30.300 -0.118 0.000 1.115 137 R HN 0.091 nan 8.270 nan 0.000 0.571 138 R N -2.862 117.622 120.500 -0.027 0.000 3.075 138 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 138 R C 0.977 177.280 176.300 0.004 0.000 0.799 138 R CA 2.186 58.284 56.100 -0.004 0.000 1.783 138 R CB -2.426 27.869 30.300 -0.007 0.000 1.344 138 R HN 0.280 nan 8.270 nan 0.000 0.587 139 G N 0.033 108.824 108.800 -0.016 0.000 3.126 139 G HA2 0.555 4.515 3.960 -0.000 0.000 0.224 139 G HA3 0.555 4.515 3.960 -0.000 0.000 0.224 139 G C 0.464 175.341 174.900 -0.038 0.000 1.142 139 G CA 0.099 45.192 45.100 -0.011 0.000 0.759 139 G HN 0.798 nan 8.290 nan 0.000 0.550 140 A N 0.317 123.078 122.820 -0.099 0.000 2.445 140 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 140 A C -0.097 177.387 177.584 -0.166 0.000 1.075 140 A CA -0.159 51.695 52.037 -0.305 0.000 0.777 140 A CB -0.222 18.438 19.000 -0.567 0.000 1.013 140 A HN 0.848 nan 8.150 nan 0.000 0.493 141 F N -0.899 119.071 119.950 0.033 0.000 2.132 141 F HA -0.162 4.365 4.527 -0.000 0.000 0.500 141 F C 0.308 176.136 175.800 0.046 0.000 1.266 141 F CA 0.751 58.780 58.000 0.049 0.000 1.605 141 F CB -1.438 37.594 39.000 0.054 0.000 2.568 141 F HN 1.051 nan 8.300 nan 0.000 0.724 142 N N -0.377 118.467 118.700 0.240 0.000 2.592 142 N HA 0.691 5.431 4.740 -0.000 0.000 0.292 142 N C 0.457 176.057 175.510 0.149 0.000 1.260 142 N CA -0.251 52.889 53.050 0.150 0.000 0.910 142 N CB 1.003 39.551 38.487 0.102 0.000 1.257 142 N HN 0.250 nan 8.380 nan 0.000 0.569 143 S N -0.623 115.140 115.700 0.105 0.000 2.370 143 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 143 S C 1.478 176.134 174.600 0.094 0.000 1.033 143 S CA 0.948 59.203 58.200 0.091 0.000 1.011 143 S CB -0.378 62.862 63.200 0.066 0.000 0.852 143 S HN 0.560 nan 8.310 nan 0.000 0.457 144 K N 1.514 121.969 120.400 0.090 0.000 2.002 144 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 144 K C 2.174 178.849 176.600 0.126 0.000 1.048 144 K CA 1.535 57.875 56.287 0.088 0.000 0.930 144 K CB -0.569 31.973 32.500 0.071 0.000 0.714 144 K HN 0.484 nan 8.250 nan 0.000 0.438 145 Q N 0.363 120.261 119.800 0.162 0.000 2.096 145 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 145 Q C 2.347 178.473 176.000 0.209 0.000 0.982 145 Q CA 1.396 57.340 55.803 0.236 0.000 0.850 145 Q CB -0.175 28.750 28.738 0.311 0.000 0.901 145 Q HN 0.261 nan 8.270 nan 0.000 0.422 146 L N 0.312 121.626 121.223 0.152 0.000 2.042 146 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 146 L C 2.371 179.278 176.870 0.061 0.000 1.076 146 L CA 0.710 55.604 54.840 0.089 0.000 0.749 146 L CB -0.488 41.635 42.059 0.108 0.000 0.893 146 L HN 0.342 nan 8.230 nan 0.000 0.432 147 L N -0.695 120.571 121.223 0.072 0.000 2.012 147 L HA -0.309 4.031 4.340 -0.000 0.000 0.210 147 L C 2.459 179.346 176.870 0.028 0.000 1.073 147 L CA 2.034 56.892 54.840 0.031 0.000 0.748 147 L CB -1.119 40.974 42.059 0.057 0.000 0.891 147 L HN 0.307 nan 8.230 nan 0.000 0.431 148 Y N 0.474 120.755 120.300 -0.030 0.000 2.014 148 Y HA -0.343 4.207 4.550 -0.000 0.000 0.270 148 Y C 2.679 178.547 175.900 -0.053 0.000 1.145 148 Y CA 1.909 59.995 58.100 -0.023 0.000 1.106 148 Y CB -0.279 38.182 38.460 0.003 0.000 0.968 148 Y HN 0.075 nan 8.280 nan 0.000 0.484 149 L N 0.495 121.530 121.223 -0.314 0.000 2.137 149 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 149 L C 2.608 179.152 176.870 -0.543 0.000 1.085 149 L CA 1.863 56.448 54.840 -0.425 0.000 0.760 149 L CB -0.725 41.220 42.059 -0.190 0.000 0.893 149 L HN 0.471 nan 8.230 nan 0.000 0.434 150 E N 0.415 120.199 120.200 -0.692 0.000 2.106 150 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 150 E C 1.677 177.948 176.600 -0.549 0.000 0.984 150 E CA 0.906 56.644 56.400 -1.105 0.000 0.806 150 E CB 0.274 29.537 29.700 -0.728 0.000 0.750 150 E HN 0.331 nan 8.360 nan 0.000 0.458 151 K N 0.030 120.250 120.400 -0.302 0.000 2.393 151 K HA -0.022 4.298 4.320 -0.000 0.000 0.193 151 K C 0.123 176.631 176.600 -0.153 0.000 1.026 151 K CA -0.152 56.031 56.287 -0.174 0.000 1.064 151 K CB -0.264 32.188 32.500 -0.081 0.000 0.833 151 K HN 0.154 nan 8.250 nan 0.000 0.521 152 Y N 2.518 122.619 120.300 -0.332 0.000 2.620 152 Y HA -0.058 4.492 4.550 -0.000 0.000 0.330 152 Y C -0.165 175.628 175.900 -0.180 0.000 1.186 152 Y CA 0.211 58.131 58.100 -0.300 0.000 1.467 152 Y CB 0.414 38.602 38.460 -0.453 0.000 1.262 152 Y HN -0.128 nan 8.280 nan 0.000 0.550 153 R N 8.122 128.215 120.500 -0.678 0.000 2.275 153 R HA 0.300 4.640 4.340 -0.000 0.000 0.326 153 R C -2.502 173.453 176.300 -0.575 0.000 0.973 153 R CA -1.962 53.887 56.100 -0.419 0.000 0.854 153 R CB 0.704 30.835 30.300 -0.280 0.000 1.156 153 R HN 0.541 nan 8.270 nan 0.000 0.487 154 P HA 0.045 nan 4.420 nan 0.000 0.271 154 P C -0.374 176.919 177.300 -0.013 0.000 1.218 154 P CA -0.208 62.916 63.100 0.040 0.000 0.780 154 P CB 1.250 33.083 31.700 0.221 0.000 0.901 155 K N 1.618 122.039 120.400 0.035 0.000 2.155 155 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 155 K C 0.562 177.182 176.600 0.034 0.000 1.052 155 K CA 0.561 56.858 56.287 0.016 0.000 0.948 155 K CB -0.267 32.254 32.500 0.034 0.000 0.728 155 K HN 0.344 nan 8.250 nan 0.000 0.448 156 M N 0.997 120.641 119.600 0.073 0.000 2.298 156 M HA -0.181 4.299 4.480 -0.000 0.000 0.196 156 M C -0.722 175.604 176.300 0.043 0.000 0.531 156 M CA 0.823 56.168 55.300 0.075 0.000 0.459 156 M CB -1.366 31.271 32.600 0.062 0.000 1.279 156 M HN 0.155 nan 8.290 nan 0.000 0.915 157 R N -0.269 120.249 120.500 0.030 0.000 2.662 157 R HA 0.493 4.833 4.340 -0.000 0.000 0.396 157 R C -0.356 175.911 176.300 -0.055 0.000 1.096 157 R CA -0.366 55.729 56.100 -0.008 0.000 1.081 157 R CB 0.430 30.727 30.300 -0.006 0.000 1.382 157 R HN 0.288 nan 8.270 nan 0.000 0.580 158 L N 1.817 122.991 121.223 -0.082 0.000 2.280 158 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 158 L C 0.177 176.777 176.870 -0.451 0.000 1.023 158 L CA -0.288 54.393 54.840 -0.265 0.000 0.819 158 L CB 1.107 43.023 42.059 -0.239 0.000 1.212 158 L HN -0.052 nan 8.230 nan 0.000 0.420 159 R N 3.502 123.733 120.500 -0.449 0.000 2.500 159 R HA 0.665 5.005 4.340 -0.000 0.000 0.275 159 R C -0.944 174.986 176.300 -0.618 0.000 1.051 159 R CA -0.293 55.597 56.100 -0.350 0.000 1.088 159 R CB 1.023 31.222 30.300 -0.170 0.000 1.063 159 R HN 0.332 nan 8.270 nan 0.000 0.511 160 F N 0.000 119.939 119.950 -0.018 0.000 2.286 160 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 160 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 160 F CB 0.000 38.959 39.000 -0.069 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574