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 2rma_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 V N 2.279 122.212 119.914 0.031 0.000 2.628 2 V HA 0.189 nan 4.120 nan 0.000 0.306 2 V C -1.476 174.647 176.094 0.047 0.000 1.045 2 V CA -0.332 61.990 62.300 0.037 0.000 0.905 2 V CB 1.916 33.757 31.823 0.030 0.000 0.997 2 V HN 0.129 8.337 8.190 0.030 0.000 0.436 3 N N 5.074 123.811 118.700 0.061 0.000 2.420 3 N HA 0.301 nan 4.740 nan 0.000 0.262 3 N C -1.650 173.892 175.510 0.054 0.000 1.144 3 N CA -2.025 51.069 53.050 0.074 0.000 0.952 3 N CB 0.517 39.073 38.487 0.115 0.000 1.081 3 N HN 0.153 8.570 8.380 0.061 0.000 0.480 4 P HA -0.023 nan 4.420 nan 0.000 0.272 4 P C -1.259 176.069 177.300 0.047 0.000 1.223 4 P CA -0.372 62.758 63.100 0.049 0.000 0.784 4 P CB 0.906 32.639 31.700 0.054 0.000 0.923 5 T N 1.351 115.941 114.554 0.059 0.000 2.797 5 T HA 0.577 nan 4.350 nan 0.000 0.279 5 T C -1.113 173.658 174.700 0.118 0.000 0.991 5 T CA -0.423 61.719 62.100 0.070 0.000 0.979 5 T CB 1.827 70.727 68.868 0.052 0.000 0.943 5 T HN -0.168 7.949 8.240 0.061 0.160 0.444 6 V N -0.281 119.725 119.914 0.153 0.000 3.046 6 V HA 1.218 nan 4.120 nan 0.000 0.316 6 V C -2.173 174.034 176.094 0.188 0.000 1.104 6 V CA -3.616 58.781 62.300 0.161 0.000 1.006 6 V CB 2.855 34.771 31.823 0.156 0.000 1.058 6 V HN 0.545 8.832 8.190 0.160 0.000 0.440 7 F N -3.113 116.913 119.950 0.125 0.000 2.588 7 F HA 0.998 nan 4.527 nan 0.000 0.314 7 F C -2.483 173.513 175.800 0.327 0.000 1.069 7 F CA -3.140 54.906 58.000 0.077 0.000 0.931 7 F CB 3.488 42.514 39.000 0.043 0.000 1.260 7 F HN 0.491 8.631 8.300 -0.265 0.000 0.465 8 F N -0.570 119.494 119.950 0.190 0.000 2.520 8 F HA 0.526 nan 4.527 nan 0.000 0.322 8 F C -1.482 174.474 175.800 0.259 0.000 1.103 8 F CA -3.037 55.077 58.000 0.191 0.000 0.926 8 F CB 3.162 42.371 39.000 0.348 0.000 1.154 8 F HN 0.658 9.139 8.300 0.301 0.000 0.453 9 D N 3.944 124.595 120.400 0.418 0.000 2.392 9 D HA 0.527 nan 4.640 nan 0.000 0.228 9 D C -1.245 175.183 176.300 0.214 0.000 1.074 9 D CA -0.289 53.889 54.000 0.298 0.000 0.838 9 D CB 1.796 42.763 40.800 0.277 0.000 1.067 9 D HN 0.743 9.219 8.370 0.339 0.098 0.511 10 I N 3.167 123.849 120.570 0.187 0.000 2.396 10 I HA 0.489 nan 4.170 nan 0.000 0.292 10 I C -1.623 174.546 176.117 0.088 0.000 0.999 10 I CA -1.901 59.488 61.300 0.148 0.000 1.310 10 I CB 0.391 38.465 38.000 0.123 0.000 1.404 10 I HN 0.650 8.966 8.210 0.177 0.000 0.496 11 A N 6.596 129.455 122.820 0.065 0.000 2.365 11 A HA 0.728 nan 4.320 nan 0.000 0.318 11 A C -1.948 175.618 177.584 -0.029 0.000 1.091 11 A CA -1.784 50.266 52.037 0.022 0.000 0.763 11 A CB 3.185 22.200 19.000 0.025 0.000 1.248 11 A HN 0.745 8.843 8.150 0.085 0.103 0.442 12 V N 2.682 122.545 119.914 -0.084 0.000 2.313 12 V HA 0.296 nan 4.120 nan 0.000 0.278 12 V C -0.453 175.558 176.094 -0.138 0.000 1.017 12 V CA -1.050 61.126 62.300 -0.207 0.000 0.823 12 V CB -0.821 30.800 31.823 -0.337 0.000 1.010 12 V HN 0.527 8.574 8.190 -0.057 0.108 0.443 13 D N 6.163 126.496 120.400 -0.111 0.000 4.565 13 D HA -0.449 nan 4.640 nan 0.000 0.225 13 D C 1.157 177.434 176.300 -0.037 0.000 0.678 13 D CA 3.202 57.163 54.000 -0.065 0.000 1.701 13 D CB -1.054 39.707 40.800 -0.065 0.000 1.028 13 D HN 0.910 9.098 8.370 -0.116 0.113 0.400 14 G N -0.680 108.101 108.800 -0.031 0.000 2.759 14 G HA2 0.022 nan 3.960 nan 0.000 0.197 14 G HA3 0.022 nan 3.960 nan 0.000 0.197 14 G C -0.858 174.037 174.900 -0.008 0.000 1.067 14 G CA 0.251 45.342 45.100 -0.014 0.000 0.742 14 G HN -0.296 7.957 8.290 -0.040 0.013 0.651 15 E N 3.086 123.278 120.200 -0.014 0.000 2.351 15 E HA 0.192 nan 4.350 nan 0.000 0.266 15 E C -1.897 174.705 176.600 0.003 0.000 1.031 15 E CA -2.861 53.537 56.400 -0.003 0.000 0.911 15 E CB -0.979 28.720 29.700 -0.001 0.000 0.986 15 E HN -0.469 7.876 8.360 -0.026 0.000 0.446 16 P HA -0.027 nan 4.420 nan 0.000 0.264 16 P C -1.493 175.827 177.300 0.033 0.000 1.193 16 P CA 0.240 63.357 63.100 0.030 0.000 0.763 16 P CB 0.600 32.319 31.700 0.033 0.000 0.810 17 L N 4.821 126.069 121.223 0.042 0.000 2.262 17 L HA 0.334 nan 4.340 nan 0.000 0.197 17 L C -0.361 176.540 176.870 0.051 0.000 1.073 17 L CA 0.003 54.874 54.840 0.052 0.000 0.800 17 L CB 1.502 43.597 42.059 0.060 0.000 0.987 17 L HN 0.586 8.845 8.230 0.047 0.000 0.470 18 G N -4.249 104.587 108.800 0.060 0.000 2.315 18 G HA2 -0.095 nan 3.960 nan 0.000 0.294 18 G HA3 -0.095 nan 3.960 nan 0.000 0.294 18 G C -3.403 171.545 174.900 0.079 0.000 1.300 18 G CA -0.349 44.783 45.100 0.053 0.000 0.843 18 G HN -0.992 7.341 8.290 0.072 0.000 0.527 19 R N -1.025 119.512 120.500 0.061 0.000 2.532 19 R HA 0.847 nan 4.340 nan 0.000 0.295 19 R C -1.183 175.129 176.300 0.021 0.000 0.968 19 R CA -0.697 55.459 56.100 0.093 0.000 0.916 19 R CB 2.135 32.474 30.300 0.065 0.000 1.124 19 R HN 0.132 8.421 8.270 0.031 0.000 0.463 20 V N 5.845 125.754 119.914 -0.009 0.000 2.487 20 V HA 0.560 nan 4.120 nan 0.000 0.298 20 V C -1.369 174.445 176.094 -0.468 0.000 1.028 20 V CA -1.618 60.529 62.300 -0.255 0.000 0.860 20 V CB 1.924 33.564 31.823 -0.304 0.000 0.991 20 V HN 0.702 8.955 8.190 0.106 0.000 0.427 21 S N 4.352 119.763 115.700 -0.481 0.000 2.593 21 S HA 0.969 nan 4.470 nan 0.000 0.297 21 S C -0.975 173.219 174.600 -0.676 0.000 1.112 21 S CA -2.177 55.767 58.200 -0.426 0.000 1.043 21 S CB 2.058 65.175 63.200 -0.138 0.000 1.054 21 S HN 0.586 8.561 8.310 -0.378 0.108 0.516 22 F N -0.426 119.451 119.950 -0.122 0.000 2.540 22 F HA 0.595 nan 4.527 nan 0.000 0.317 22 F C -1.318 174.357 175.800 -0.208 0.000 1.104 22 F CA -1.245 56.623 58.000 -0.220 0.000 0.913 22 F CB 3.733 42.536 39.000 -0.328 0.000 1.170 22 F HN 0.920 9.178 8.300 -0.070 0.000 0.450 23 E N 2.236 122.373 120.200 -0.105 0.000 2.227 23 E HA 0.605 nan 4.350 nan 0.000 0.282 23 E C -1.399 174.949 176.600 -0.421 0.000 1.015 23 E CA -1.319 54.972 56.400 -0.182 0.000 0.823 23 E CB 2.319 31.923 29.700 -0.160 0.000 1.081 23 E HN 0.670 8.945 8.360 -0.142 0.000 0.396 24 L N 5.090 126.150 121.223 -0.273 0.000 2.296 24 L HA 0.398 nan 4.340 nan 0.000 0.286 24 L C 0.004 176.784 176.870 -0.150 0.000 1.023 24 L CA -1.617 53.047 54.840 -0.292 0.000 0.812 24 L CB 1.494 43.527 42.059 -0.043 0.000 1.223 24 L HN 0.415 8.573 8.230 -0.119 0.000 0.421 25 F N 4.137 124.085 119.950 -0.004 0.000 2.662 25 F HA 0.047 nan 4.527 nan 0.000 0.365 25 F C -0.040 175.777 175.800 0.029 0.000 1.222 25 F CA -2.455 55.546 58.000 0.002 0.000 1.315 25 F CB -2.867 36.118 39.000 -0.025 0.000 1.711 25 F HN 0.950 8.920 8.300 -0.370 0.108 0.651 26 A N 3.283 126.217 122.820 0.190 0.000 2.121 26 A HA -0.256 nan 4.320 nan 0.000 0.218 26 A C 0.572 178.215 177.584 0.098 0.000 1.154 26 A CA 2.425 54.536 52.037 0.124 0.000 0.679 26 A CB -0.768 18.286 19.000 0.090 0.000 0.795 26 A HN 0.069 8.396 8.150 0.174 -0.073 0.458 27 D N -3.428 117.035 120.400 0.105 0.000 2.347 27 D HA -0.151 nan 4.640 nan 0.000 0.215 27 D C 0.831 177.153 176.300 0.037 0.000 0.976 27 D CA 1.415 55.449 54.000 0.057 0.000 0.884 27 D CB 0.112 40.937 40.800 0.042 0.000 0.915 27 D HN -0.354 8.232 8.370 0.146 -0.128 0.526 28 K N -2.034 118.401 120.400 0.060 0.000 2.312 28 K HA 0.228 nan 4.320 nan 0.000 0.206 28 K C 0.972 177.599 176.600 0.046 0.000 1.121 28 K CA 0.310 56.616 56.287 0.032 0.000 0.923 28 K CB 2.700 35.206 32.500 0.010 0.000 1.162 28 K HN -0.361 7.793 8.250 0.113 0.164 0.478 29 V N -3.645 116.323 119.914 0.090 0.000 2.271 29 V HA 0.612 nan 4.120 nan 0.000 0.259 29 V C -1.739 174.407 176.094 0.088 0.000 1.030 29 V CA -3.632 58.716 62.300 0.080 0.000 0.957 29 V CB -1.302 30.587 31.823 0.110 0.000 1.186 29 V HN -0.087 8.186 8.190 0.138 0.000 0.471 30 P HA -0.212 nan 4.420 nan 0.000 0.216 30 P C 1.226 178.554 177.300 0.046 0.000 1.150 30 P CA 3.038 66.168 63.100 0.051 0.000 0.837 30 P CB 0.199 31.916 31.700 0.029 0.000 0.786 31 K N -2.287 118.127 120.400 0.023 0.000 2.076 31 K HA -0.190 nan 4.320 nan 0.000 0.204 31 K C 2.260 178.900 176.600 0.067 0.000 1.051 31 K CA 3.500 59.782 56.287 -0.008 0.000 0.949 31 K CB 0.079 32.492 32.500 -0.145 0.000 0.726 31 K HN -0.277 8.453 8.250 0.020 -0.468 0.443 32 T N 1.716 116.347 114.554 0.128 0.000 2.777 32 T HA -0.220 nan 4.350 nan 0.000 0.266 32 T C 1.791 176.471 174.700 -0.033 0.000 1.040 32 T CA 4.542 66.726 62.100 0.139 0.000 1.141 32 T CB -0.448 68.489 68.868 0.115 0.000 0.868 32 T HN -0.061 8.597 8.240 0.117 -0.348 0.444 33 A N 0.943 123.795 122.820 0.053 0.000 1.902 33 A HA -0.254 nan 4.320 nan 0.000 0.217 33 A C 1.589 179.227 177.584 0.090 0.000 1.181 33 A CA 3.305 55.406 52.037 0.107 0.000 0.623 33 A CB -0.786 18.296 19.000 0.135 0.000 0.818 33 A HN 0.150 8.355 8.150 0.092 0.000 0.443 34 E N -1.357 118.880 120.200 0.063 0.000 2.110 34 E HA -0.369 nan 4.350 nan 0.000 0.193 34 E C 1.984 178.558 176.600 -0.043 0.000 0.988 34 E CA 2.481 58.899 56.400 0.030 0.000 0.804 34 E CB -0.290 29.442 29.700 0.053 0.000 0.745 34 E HN -0.089 8.312 8.360 0.069 0.000 0.458 35 N N -0.162 118.489 118.700 -0.080 0.000 2.069 35 N HA -0.307 nan 4.740 nan 0.000 0.191 35 N C 1.941 177.415 175.510 -0.061 0.000 1.031 35 N CA 3.349 56.269 53.050 -0.217 0.000 0.852 35 N CB -0.005 38.341 38.487 -0.235 0.000 1.018 35 N HN -0.499 7.873 8.380 -0.013 0.000 0.423 36 F N 0.798 120.679 119.950 -0.115 0.000 2.146 36 F HA -0.295 nan 4.527 nan 0.000 0.298 36 F C 1.520 177.318 175.800 -0.003 0.000 1.096 36 F CA 3.475 61.478 58.000 0.006 0.000 1.275 36 F CB 0.402 39.420 39.000 0.029 0.000 1.008 36 F HN -0.541 7.834 8.300 0.124 0.000 0.480 37 R N -0.334 120.276 120.500 0.184 0.000 2.080 37 R HA -0.532 nan 4.340 nan 0.000 0.236 37 R C 1.985 178.233 176.300 -0.087 0.000 1.137 37 R CA 3.737 59.876 56.100 0.065 0.000 0.943 37 R CB -0.101 30.235 30.300 0.059 0.000 0.846 37 R HN 0.251 8.644 8.270 0.206 0.000 0.431 38 A N -1.549 121.182 122.820 -0.148 0.000 1.972 38 A HA -0.213 nan 4.320 nan 0.000 0.219 38 A C 2.532 179.896 177.584 -0.367 0.000 1.169 38 A CA 2.939 54.828 52.037 -0.246 0.000 0.635 38 A CB -0.781 18.046 19.000 -0.288 0.000 0.810 38 A HN 0.141 8.220 8.150 -0.119 0.000 0.446 39 L N -3.067 117.892 121.223 -0.440 0.000 2.217 39 L HA -0.365 nan 4.340 nan 0.000 0.211 39 L C 2.290 178.802 176.870 -0.597 0.000 1.107 39 L CA 2.724 57.152 54.840 -0.688 0.000 0.783 39 L CB -0.339 41.112 42.059 -1.013 0.000 0.919 39 L HN -0.269 7.747 8.230 -0.356 0.000 0.442 40 S N -0.678 114.816 115.700 -0.343 0.000 2.387 40 S HA -0.310 nan 4.470 nan 0.000 0.226 40 S C 1.137 175.627 174.600 -0.182 0.000 1.026 40 S CA 3.522 61.639 58.200 -0.138 0.000 0.972 40 S CB 0.295 63.459 63.200 -0.061 0.000 0.814 40 S HN 0.068 8.105 8.310 -0.317 0.083 0.477 41 T N -6.142 108.297 114.554 -0.192 0.000 2.985 41 T HA 0.084 nan 4.350 nan 0.000 0.266 41 T C 1.610 176.190 174.700 -0.200 0.000 1.076 41 T CA 0.471 62.474 62.100 -0.161 0.000 1.135 41 T CB 0.595 69.387 68.868 -0.127 0.000 0.890 41 T HN -0.449 7.673 8.240 -0.196 0.000 0.480 42 G N 3.596 112.220 108.800 -0.293 0.000 2.143 42 G HA2 -0.388 nan 3.960 nan 0.000 0.248 42 G HA3 -0.388 nan 3.960 nan 0.000 0.248 42 G C 0.581 175.291 174.900 -0.317 0.000 0.991 42 G CA 0.332 45.227 45.100 -0.343 0.000 0.689 42 G HN 0.114 8.205 8.290 -0.333 0.000 0.522 43 E N 0.006 120.036 120.200 -0.283 0.000 2.333 43 E HA -0.218 nan 4.350 nan 0.000 0.198 43 E C 0.758 177.195 176.600 -0.271 0.000 1.007 43 E CA 2.105 58.368 56.400 -0.228 0.000 0.845 43 E CB -0.374 29.218 29.700 -0.180 0.000 0.766 43 E HN -0.231 7.924 8.360 -0.278 0.038 0.507 44 K N -2.845 117.298 120.400 -0.428 0.000 2.404 44 K HA 0.089 nan 4.320 nan 0.000 0.194 44 K C 0.343 176.695 176.600 -0.413 0.000 1.023 44 K CA -0.909 55.111 56.287 -0.445 0.000 1.094 44 K CB -0.189 31.934 32.500 -0.629 0.000 0.841 44 K HN -0.309 7.575 8.250 -0.537 0.044 0.523 45 G N -0.293 108.293 108.800 -0.356 0.000 2.201 45 G HA2 -0.333 nan 3.960 nan 0.000 0.212 45 G HA3 -0.333 nan 3.960 nan 0.000 0.212 45 G C -1.304 173.564 174.900 -0.054 0.000 0.994 45 G CA 0.185 45.200 45.100 -0.141 0.000 0.644 45 G HN 0.137 8.034 8.290 -0.368 0.172 0.508 46 F N -4.661 115.148 119.950 -0.235 0.000 2.711 46 F HA 0.497 nan 4.527 nan 0.000 0.313 46 F C -2.217 173.235 175.800 -0.581 0.000 1.141 46 F CA -2.630 55.151 58.000 -0.366 0.000 0.941 46 F CB 1.579 40.406 39.000 -0.289 0.000 1.349 46 F HN -0.997 6.765 8.300 -0.811 0.051 0.464 47 G N -2.236 106.101 108.800 -0.773 0.000 2.344 47 G HA2 -0.117 nan 3.960 nan 0.000 0.282 47 G HA3 -0.117 nan 3.960 nan 0.000 0.282 47 G C -1.515 172.859 174.900 -0.877 0.000 1.281 47 G CA 0.196 44.724 45.100 -0.953 0.000 0.877 47 G HN -0.539 7.245 8.290 -0.843 0.000 0.494 48 Y N -1.768 118.278 120.300 -0.422 0.000 2.519 48 Y HA -0.157 nan 4.550 nan 0.000 0.287 48 Y C 0.881 176.618 175.900 -0.270 0.000 1.128 48 Y CA 0.031 57.953 58.100 -0.296 0.000 1.282 48 Y CB 0.872 39.116 38.460 -0.360 0.000 1.027 48 Y HN 0.160 8.002 8.280 -0.574 0.093 0.551 49 K N 0.689 121.016 120.400 -0.121 0.000 2.430 49 K HA -0.345 nan 4.320 nan 0.000 0.280 49 K C 0.870 177.445 176.600 -0.042 0.000 1.063 49 K CA 1.942 58.173 56.287 -0.092 0.000 1.071 49 K CB -0.491 31.954 32.500 -0.091 0.000 0.899 49 K HN -0.437 7.701 8.250 -0.185 0.000 0.473 50 G N 6.153 114.941 108.800 -0.021 0.000 2.195 50 G HA2 -0.260 nan 3.960 nan 0.000 0.246 50 G HA3 -0.260 nan 3.960 nan 0.000 0.246 50 G C -0.254 174.680 174.900 0.057 0.000 0.984 50 G CA -0.055 45.056 45.100 0.018 0.000 0.633 50 G HN 0.745 9.009 8.290 -0.043 0.000 0.525 51 S N 0.716 116.458 115.700 0.069 0.000 2.655 51 S HA 0.334 nan 4.470 nan 0.000 0.265 51 S C -0.649 173.986 174.600 0.059 0.000 1.240 51 S CA -0.701 57.580 58.200 0.135 0.000 0.986 51 S CB 2.339 65.656 63.200 0.195 0.000 0.985 51 S HN -0.211 8.067 8.310 0.025 0.047 0.562 52 C N -3.257 116.093 119.300 0.083 0.000 2.630 52 C HA 0.910 nan 4.460 nan 0.000 0.346 52 C C -0.442 174.536 174.990 -0.020 0.000 1.245 52 C CA -2.928 56.143 59.018 0.088 0.000 1.804 52 C CB 3.262 31.078 27.740 0.126 0.000 2.279 52 C HN 0.160 8.483 8.230 0.154 0.000 0.498 53 F N 1.326 121.308 119.950 0.053 0.000 2.375 53 F HA 0.133 nan 4.527 nan 0.000 0.362 53 F C 0.315 176.106 175.800 -0.015 0.000 1.129 53 F CA -0.376 57.618 58.000 -0.010 0.000 1.154 53 F CB 0.056 39.054 39.000 -0.004 0.000 1.205 53 F HN 0.276 8.835 8.300 0.432 0.000 0.513 54 H N 2.455 121.565 119.070 0.066 0.000 2.548 54 H HA 0.030 nan 4.556 nan 0.000 0.265 54 H C -0.446 174.921 175.328 0.065 0.000 0.969 54 H CA -0.025 56.058 56.048 0.059 0.000 1.155 54 H CB 0.881 30.654 29.762 0.018 0.000 1.394 54 H HN -0.131 8.049 8.280 -0.166 0.000 0.570 55 R N -0.970 119.345 120.500 -0.308 0.000 2.549 55 R HA 0.259 nan 4.340 nan 0.000 0.291 55 R C -2.884 173.360 176.300 -0.093 0.000 1.164 55 R CA 0.014 56.011 56.100 -0.170 0.000 0.973 55 R CB 2.855 33.000 30.300 -0.258 0.000 1.210 55 R HN -0.909 7.120 8.270 -0.322 0.048 0.422 56 I N 7.157 127.726 120.570 -0.003 0.000 2.466 56 I HA 0.660 nan 4.170 nan 0.000 0.289 56 I C -1.812 174.326 176.117 0.036 0.000 1.026 56 I CA -0.895 60.415 61.300 0.016 0.000 1.078 56 I CB 3.669 41.703 38.000 0.057 0.000 1.249 56 I HN 0.771 8.894 8.210 0.025 0.102 0.429 57 I N 6.671 127.266 120.570 0.041 0.000 2.420 57 I HA 0.392 nan 4.170 nan 0.000 0.282 57 I C -2.479 173.714 176.117 0.127 0.000 1.019 57 I CA -3.451 57.917 61.300 0.114 0.000 1.130 57 I CB 2.372 40.516 38.000 0.240 0.000 1.262 57 I HN 0.730 8.937 8.210 -0.005 0.000 0.454 58 P HA -0.229 nan 4.420 nan 0.000 0.261 58 P C -0.346 177.021 177.300 0.112 0.000 1.183 58 P CA 1.412 64.555 63.100 0.072 0.000 0.761 58 P CB -0.503 31.219 31.700 0.037 0.000 0.785 59 G N 2.461 111.331 108.800 0.117 0.000 2.159 59 G HA2 -0.404 nan 3.960 nan 0.000 0.256 59 G HA3 -0.404 nan 3.960 nan 0.000 0.256 59 G C -1.213 173.846 174.900 0.265 0.000 0.977 59 G CA 0.513 45.701 45.100 0.148 0.000 0.652 59 G HN 0.290 9.166 8.290 0.089 -0.533 0.531 60 F N 0.799 120.800 119.950 0.085 0.000 2.102 60 F HA 0.569 nan 4.527 nan 0.000 0.245 60 F C -2.341 173.520 175.800 0.102 0.000 1.049 60 F CA -0.331 57.738 58.000 0.116 0.000 1.227 60 F CB 2.142 41.209 39.000 0.111 0.000 1.527 60 F HN -0.306 8.089 8.300 0.244 0.052 0.624 61 M N -7.215 112.270 119.600 -0.192 0.000 2.956 61 M HA 0.318 nan 4.480 nan 0.000 0.272 61 M C -2.883 173.328 176.300 -0.149 0.000 1.132 61 M CA -0.784 54.370 55.300 -0.244 0.000 0.805 61 M CB 2.879 35.157 32.600 -0.536 0.000 1.639 61 M HN -0.247 8.006 8.290 -0.061 0.000 0.520 62 C N -0.008 119.283 119.300 -0.015 0.000 2.319 62 C HA 0.703 nan 4.460 nan 0.000 0.323 62 C C -1.475 173.602 174.990 0.145 0.000 1.277 62 C CA -1.044 58.011 59.018 0.063 0.000 1.517 62 C CB 0.435 28.200 27.740 0.041 0.000 2.206 62 C HN 0.521 8.782 8.230 0.051 0.000 0.486 63 Q N 5.806 125.610 119.800 0.008 0.000 2.322 63 Q HA 0.744 nan 4.340 nan 0.000 0.265 63 Q C -1.650 174.106 176.000 -0.406 0.000 0.985 63 Q CA -1.403 54.282 55.803 -0.197 0.000 0.849 63 Q CB 3.102 31.660 28.738 -0.299 0.000 1.274 63 Q HN 0.777 9.024 8.270 -0.038 0.000 0.449 64 G N 1.325 109.649 108.800 -0.793 0.000 2.975 64 G HA2 0.718 nan 3.960 nan 0.000 0.291 64 G HA3 0.718 nan 3.960 nan 0.000 0.291 64 G C -1.992 172.452 174.900 -0.761 0.000 1.334 64 G CA -1.052 43.480 45.100 -0.946 0.000 0.843 64 G HN 0.363 8.041 8.290 -1.020 0.000 0.548 65 G N -2.825 105.770 108.800 -0.342 0.000 2.195 65 G HA2 -0.433 nan 3.960 nan 0.000 0.224 65 G HA3 -0.433 nan 3.960 nan 0.000 0.224 65 G C -1.527 173.502 174.900 0.216 0.000 0.990 65 G CA 0.210 45.439 45.100 0.216 0.000 0.639 65 G HN 0.295 8.353 8.290 -0.386 0.000 0.514 66 D N 1.637 122.038 120.400 0.002 0.000 2.483 66 D HA 0.142 nan 4.640 nan 0.000 0.220 66 D C 0.122 176.278 176.300 -0.241 0.000 1.173 66 D CA -1.861 52.015 54.000 -0.206 0.000 0.964 66 D CB -1.155 39.458 40.800 -0.311 0.000 1.046 66 D HN -0.141 8.180 8.370 0.006 0.052 0.517 67 F N 1.333 121.204 119.950 -0.133 0.000 2.797 67 F HA 0.340 nan 4.527 nan 0.000 0.302 67 F C -0.485 175.035 175.800 -0.465 0.000 1.130 67 F CA -0.310 57.555 58.000 -0.226 0.000 1.387 67 F CB -0.468 38.523 39.000 -0.014 0.000 1.107 67 F HN -0.562 7.317 8.300 -0.702 0.000 0.577 68 T N -4.817 109.380 114.554 -0.595 0.000 3.018 68 T HA 0.142 nan 4.350 nan 0.000 0.246 68 T C 1.417 175.888 174.700 -0.383 0.000 1.026 68 T CA 0.487 62.350 62.100 -0.395 0.000 1.081 68 T CB 0.963 69.627 68.868 -0.341 0.000 0.970 68 T HN -0.435 7.565 8.240 -0.680 -0.169 0.475 69 R N -1.333 118.918 120.500 -0.414 0.000 2.419 69 R HA 0.258 nan 4.340 nan 0.000 0.235 69 R C -0.417 175.807 176.300 -0.127 0.000 0.899 69 R CA -1.441 54.538 56.100 -0.202 0.000 1.048 69 R CB 1.025 31.224 30.300 -0.168 0.000 1.182 69 R HN -0.086 8.276 8.270 -0.455 -0.364 0.544 70 H N -2.703 116.297 119.070 -0.115 0.000 3.179 70 H HA -0.282 nan 4.556 nan 0.000 0.250 70 H C -0.313 174.929 175.328 -0.142 0.000 1.142 70 H CA 1.518 57.512 56.048 -0.089 0.000 1.165 70 H CB -1.894 27.854 29.762 -0.023 0.000 1.253 70 H HN -0.285 8.007 8.280 -0.500 -0.312 0.325 71 N N -3.321 115.258 118.700 -0.202 0.000 2.116 71 N HA 0.054 nan 4.740 nan 0.000 0.230 71 N C 0.333 175.560 175.510 -0.471 0.000 1.326 71 N CA -0.486 52.423 53.050 -0.234 0.000 0.867 71 N CB 0.996 39.438 38.487 -0.076 0.000 1.174 71 N HN -0.345 8.023 8.380 -0.245 -0.135 0.506 72 G N -0.970 107.390 108.800 -0.732 0.000 2.218 72 G HA2 -0.254 nan 3.960 nan 0.000 0.216 72 G HA3 -0.254 nan 3.960 nan 0.000 0.216 72 G C 0.062 174.832 174.900 -0.218 0.000 0.994 72 G CA 0.448 45.243 45.100 -0.509 0.000 0.637 72 G HN 0.286 8.527 8.290 -0.646 -0.338 0.505 73 T N -2.437 112.000 114.554 -0.195 0.000 3.069 73 T HA 0.262 nan 4.350 nan 0.000 0.252 73 T C 0.230 174.845 174.700 -0.143 0.000 1.053 73 T CA -0.462 61.562 62.100 -0.126 0.000 0.964 73 T CB 0.750 69.563 68.868 -0.092 0.000 1.005 73 T HN -0.152 8.259 8.240 -0.225 -0.306 0.532 74 G N 1.951 110.627 108.800 -0.205 0.000 3.175 74 G HA2 0.381 nan 3.960 nan 0.000 0.153 74 G HA3 0.381 nan 3.960 nan 0.000 0.153 74 G C -1.096 173.630 174.900 -0.290 0.000 1.216 74 G CA -1.075 43.880 45.100 -0.242 0.000 0.943 74 G HN -0.512 8.032 8.290 -0.246 -0.402 0.611 75 G N 0.093 108.607 108.800 -0.477 0.000 2.699 75 G HA2 -0.304 nan 3.960 nan 0.000 0.686 75 G HA3 -0.304 nan 3.960 nan 0.000 0.686 75 G C -2.260 172.389 174.900 -0.419 0.000 1.301 75 G CA -0.498 44.216 45.100 -0.643 0.000 0.816 75 G HN -0.013 7.982 8.290 -0.535 -0.026 0.595 76 K N -2.293 117.922 120.400 -0.309 0.000 2.587 76 K HA 0.367 nan 4.320 nan 0.000 0.276 76 K C -1.538 175.164 176.600 0.169 0.000 0.956 76 K CA -1.121 55.135 56.287 -0.052 0.000 0.857 76 K CB 3.126 35.540 32.500 -0.144 0.000 1.431 76 K HN -0.362 7.661 8.250 -0.379 0.000 0.420 77 S N -0.420 115.395 115.700 0.192 0.000 2.693 77 S HA 0.635 nan 4.470 nan 0.000 0.276 77 S C 1.798 176.439 174.600 0.069 0.000 1.192 77 S CA -1.264 57.036 58.200 0.166 0.000 0.994 77 S CB 2.573 65.919 63.200 0.244 0.000 1.012 77 S HN 0.542 8.951 8.310 0.165 0.000 0.550 78 I N -4.978 115.441 120.570 -0.252 0.000 3.001 78 I HA -0.131 nan 4.170 nan 0.000 0.268 78 I C -0.244 175.679 176.117 -0.323 0.000 1.267 78 I CA 2.372 63.497 61.300 -0.292 0.000 1.472 78 I CB -0.325 37.339 38.000 -0.561 0.000 1.089 78 I HN 0.664 8.989 8.210 -0.425 -0.370 0.468 79 Y N -1.472 118.803 120.300 -0.042 0.000 2.457 79 Y HA 0.083 nan 4.550 nan 0.000 0.263 79 Y C -0.098 175.819 175.900 0.029 0.000 1.164 79 Y CA -0.937 57.136 58.100 -0.046 0.000 1.274 79 Y CB 0.162 38.536 38.460 -0.144 0.000 1.097 79 Y HN -0.681 7.282 8.280 -0.419 0.066 0.523 80 G N -1.999 106.891 108.800 0.151 0.000 2.315 80 G HA2 -0.115 nan 3.960 nan 0.000 0.296 80 G HA3 -0.115 nan 3.960 nan 0.000 0.296 80 G C -0.580 174.388 174.900 0.113 0.000 1.289 80 G CA -0.473 44.697 45.100 0.117 0.000 0.996 80 G HN -0.698 7.498 8.290 0.114 0.163 0.487 81 E N -0.252 119.992 120.200 0.074 0.000 2.118 81 E HA -0.355 nan 4.350 nan 0.000 0.195 81 E C -1.038 175.618 176.600 0.094 0.000 0.992 81 E CA 2.254 58.683 56.400 0.049 0.000 0.804 81 E CB -0.050 29.663 29.700 0.022 0.000 0.741 81 E HN 0.308 8.706 8.360 0.063 0.000 0.458 82 K N -4.835 115.656 120.400 0.152 0.000 2.579 82 K HA 0.290 nan 4.320 nan 0.000 0.284 82 K C -2.103 174.680 176.600 0.305 0.000 0.990 82 K CA -1.506 54.886 56.287 0.175 0.000 0.880 82 K CB 2.751 35.294 32.500 0.070 0.000 1.488 82 K HN -0.778 7.551 8.250 0.161 0.018 0.425 83 F N -4.876 115.126 119.950 0.085 0.000 2.662 83 F HA 0.382 nan 4.527 nan 0.000 0.312 83 F C -1.813 174.007 175.800 0.034 0.000 1.113 83 F CA -2.075 55.964 58.000 0.066 0.000 0.951 83 F CB 2.417 41.487 39.000 0.116 0.000 1.344 83 F HN 0.448 8.754 8.300 0.010 0.000 0.462 84 E N -1.876 118.377 120.200 0.089 0.000 2.459 84 E HA -0.274 nan 4.350 nan 0.000 0.264 84 E C -0.801 175.723 176.600 -0.127 0.000 1.055 84 E CA 0.247 56.638 56.400 -0.015 0.000 0.957 84 E CB 0.112 29.831 29.700 0.032 0.000 0.952 84 E HN 0.053 8.538 8.360 0.209 0.000 0.448 85 D N 3.012 123.338 120.400 -0.122 0.000 2.339 85 D HA -0.018 nan 4.640 nan 0.000 0.256 85 D C -0.358 175.805 176.300 -0.228 0.000 1.214 85 D CA 0.854 54.732 54.000 -0.203 0.000 0.877 85 D CB 0.030 40.760 40.800 -0.118 0.000 1.111 85 D HN -0.053 8.643 8.370 -0.062 -0.363 0.478 86 E N 5.693 125.765 120.200 -0.213 0.000 2.047 86 E HA -0.328 nan 4.350 nan 0.000 0.191 86 E C -1.128 175.343 176.600 -0.215 0.000 0.987 86 E CA 2.148 58.466 56.400 -0.136 0.000 0.799 86 E CB 0.658 30.333 29.700 -0.042 0.000 0.752 86 E HN 0.689 8.926 8.360 -0.205 0.000 0.449 87 N N -6.453 112.010 118.700 -0.396 0.000 3.533 87 N HA -0.078 nan 4.740 nan 0.000 0.229 87 N C -1.772 173.373 175.510 -0.609 0.000 1.418 87 N CA -0.317 52.510 53.050 -0.373 0.000 0.880 87 N CB 0.703 39.111 38.487 -0.132 0.000 1.415 87 N HN -0.664 7.416 8.380 -0.499 0.000 0.491 88 F N -2.947 117.024 119.950 0.035 0.000 2.881 88 F HA 0.416 nan 4.527 nan 0.000 0.343 88 F C 0.070 175.884 175.800 0.024 0.000 1.233 88 F CA -1.760 56.264 58.000 0.040 0.000 1.262 88 F CB -0.462 38.567 39.000 0.048 0.000 0.980 88 F HN 0.347 8.662 8.300 0.024 0.000 0.506 89 I N 1.798 122.414 120.570 0.076 0.000 2.127 89 I HA -0.431 nan 4.170 nan 0.000 0.241 89 I C 0.184 176.320 176.117 0.032 0.000 1.075 89 I CA 4.654 65.980 61.300 0.044 0.000 1.334 89 I CB 0.178 38.178 38.000 -0.001 0.000 1.040 89 I HN -0.073 8.404 8.210 0.009 -0.262 0.405 90 L N -2.958 118.274 121.223 0.014 0.000 2.399 90 L HA -0.022 nan 4.340 nan 0.000 0.266 90 L C -1.172 175.691 176.870 -0.012 0.000 1.114 90 L CA -0.061 54.762 54.840 -0.028 0.000 0.804 90 L CB 0.366 42.391 42.059 -0.056 0.000 1.146 90 L HN -0.138 8.106 8.230 0.023 0.000 0.451 91 K N -1.344 119.036 120.400 -0.034 0.000 2.258 91 K HA 0.258 nan 4.320 nan 0.000 0.236 91 K C -0.654 175.895 176.600 -0.086 0.000 1.008 91 K CA -2.202 54.080 56.287 -0.007 0.000 0.869 91 K CB 2.260 34.785 32.500 0.041 0.000 1.171 91 K HN -0.063 8.159 8.250 -0.046 0.000 0.447 92 H N 2.462 121.543 119.070 0.019 0.000 2.982 92 H HA 0.075 nan 4.556 nan 0.000 0.261 92 H C 0.257 175.579 175.328 -0.010 0.000 1.603 92 H CA 0.396 56.440 56.048 -0.006 0.000 1.398 92 H CB -1.283 28.458 29.762 -0.035 0.000 1.693 92 H HN 0.219 8.943 8.280 0.223 -0.311 0.535 93 T N -0.529 114.058 114.554 0.054 0.000 3.081 93 T HA 0.026 nan 4.350 nan 0.000 0.255 93 T C -0.958 173.771 174.700 0.049 0.000 1.113 93 T CA 0.004 62.131 62.100 0.045 0.000 1.082 93 T CB 1.362 70.242 68.868 0.020 0.000 0.939 93 T HN -0.368 7.862 8.240 0.013 0.018 0.506 94 G N 0.017 108.850 108.800 0.055 0.000 2.317 94 G HA2 0.088 nan 3.960 nan 0.000 0.293 94 G HA3 0.088 nan 3.960 nan 0.000 0.293 94 G C -3.406 171.529 174.900 0.058 0.000 1.287 94 G CA -0.708 44.425 45.100 0.056 0.000 0.850 94 G HN -0.766 7.559 8.290 0.059 0.000 0.515 95 P HA -0.169 nan 4.420 nan 0.000 0.265 95 P C 0.111 177.435 177.300 0.041 0.000 1.187 95 P CA 0.763 63.896 63.100 0.056 0.000 0.766 95 P CB -0.144 31.587 31.700 0.052 0.000 0.820 96 G N 1.493 110.318 108.800 0.042 0.000 2.176 96 G HA2 -0.472 nan 3.960 nan 0.000 0.253 96 G HA3 -0.472 nan 3.960 nan 0.000 0.253 96 G C -0.592 174.303 174.900 -0.008 0.000 0.979 96 G CA 0.293 45.411 45.100 0.030 0.000 0.641 96 G HN 0.785 9.008 8.290 0.055 0.100 0.530 97 I N 1.515 122.069 120.570 -0.027 0.000 2.634 97 I HA 0.134 nan 4.170 nan 0.000 0.284 97 I C -1.595 174.379 176.117 -0.239 0.000 1.124 97 I CA -0.756 60.476 61.300 -0.114 0.000 1.417 97 I CB -0.168 37.793 38.000 -0.065 0.000 1.396 97 I HN -0.745 7.418 8.210 0.010 0.053 0.571 98 L N 7.752 128.691 121.223 -0.473 0.000 2.313 98 L HA 0.662 nan 4.340 nan 0.000 0.283 98 L C -2.160 174.154 176.870 -0.926 0.000 1.013 98 L CA -1.240 53.152 54.840 -0.747 0.000 0.816 98 L CB 2.554 43.947 42.059 -1.111 0.000 1.236 98 L HN 0.057 7.905 8.230 -0.487 0.090 0.419 99 S N 4.544 119.773 115.700 -0.783 0.000 2.595 99 S HA 0.726 nan 4.470 nan 0.000 0.281 99 S C -1.778 172.772 174.600 -0.084 0.000 1.117 99 S CA -1.898 56.014 58.200 -0.480 0.000 0.873 99 S CB 2.514 65.322 63.200 -0.654 0.000 1.108 99 S HN 0.610 8.428 8.310 -0.819 0.000 0.477 100 M N 2.689 122.501 119.600 0.353 0.000 2.185 100 M HA 0.233 nan 4.480 nan 0.000 0.357 100 M C -0.760 175.911 176.300 0.617 0.000 1.260 100 M CA -2.210 53.346 55.300 0.427 0.000 1.124 100 M CB -0.395 32.356 32.600 0.252 0.000 1.600 100 M HN 0.350 8.871 8.290 0.387 0.000 0.467 101 A N 3.736 126.902 122.820 0.576 0.000 2.287 101 A HA 0.115 nan 4.320 nan 0.000 0.273 101 A C -2.570 175.239 177.584 0.375 0.000 1.091 101 A CA -0.262 52.102 52.037 0.545 0.000 0.817 101 A CB 0.978 20.189 19.000 0.351 0.000 1.069 101 A HN 0.267 8.593 8.150 0.478 0.111 0.492 102 N N -3.031 115.859 118.700 0.317 0.000 3.308 102 N HA 0.070 nan 4.740 nan 0.000 0.276 102 N C -1.837 173.744 175.510 0.119 0.000 1.533 102 N CA -0.316 52.824 53.050 0.151 0.000 0.878 102 N CB 2.072 40.596 38.487 0.061 0.000 1.566 102 N HN -0.555 8.049 8.380 0.372 0.000 0.546 103 A N -1.046 121.809 122.820 0.058 0.000 3.105 103 A HA 0.352 nan 4.320 nan 0.000 0.297 103 A C -0.922 176.678 177.584 0.025 0.000 0.977 103 A CA -0.549 51.516 52.037 0.047 0.000 1.020 103 A CB -0.037 18.982 19.000 0.032 0.000 1.098 103 A HN 0.231 8.401 8.150 0.034 0.000 0.497 104 G N 0.374 109.181 108.800 0.013 0.000 2.566 104 G HA2 -0.200 nan 3.960 nan 0.000 0.599 104 G HA3 -0.200 nan 3.960 nan 0.000 0.599 104 G C -3.187 171.705 174.900 -0.014 0.000 1.292 104 G CA -0.593 44.504 45.100 -0.005 0.000 0.922 104 G HN -0.419 8.105 8.290 0.014 -0.226 0.514 105 P HA -0.180 nan 4.420 nan 0.000 0.265 105 P C -1.079 176.225 177.300 0.006 0.000 1.193 105 P CA 0.253 63.362 63.100 0.016 0.000 0.765 105 P CB -0.363 31.354 31.700 0.029 0.000 0.823 106 N N 0.710 119.408 118.700 -0.003 0.000 2.725 106 N HA -0.453 nan 4.740 nan 0.000 0.251 106 N C -0.481 174.999 175.510 -0.051 0.000 1.031 106 N CA 1.184 54.211 53.050 -0.038 0.000 0.720 106 N CB -1.796 36.687 38.487 -0.007 0.000 0.930 106 N HN 0.349 9.085 8.380 0.018 -0.346 0.543 107 T N -7.796 106.717 114.554 -0.067 0.000 3.380 107 T HA 0.168 nan 4.350 nan 0.000 0.289 107 T C -0.361 174.290 174.700 -0.082 0.000 1.012 107 T CA -1.317 60.755 62.100 -0.047 0.000 0.944 107 T CB 0.410 69.271 68.868 -0.011 0.000 1.172 107 T HN -0.058 8.139 8.240 -0.071 0.000 0.502 108 N N 3.258 121.812 118.700 -0.243 0.000 2.497 108 N HA 0.009 nan 4.740 nan 0.000 0.268 108 N C -0.401 175.037 175.510 -0.120 0.000 1.171 108 N CA 1.358 54.200 53.050 -0.346 0.000 0.948 108 N CB 1.215 39.084 38.487 -1.029 0.000 1.069 108 N HN -0.422 7.765 8.380 -0.323 0.000 0.460 109 G N 1.019 109.875 108.800 0.092 0.000 2.665 109 G HA2 0.262 nan 3.960 nan 0.000 0.204 109 G HA3 0.262 nan 3.960 nan 0.000 0.204 109 G C -1.548 173.541 174.900 0.315 0.000 1.883 109 G CA 0.188 45.415 45.100 0.211 0.000 0.734 109 G HN 0.328 8.671 8.290 0.088 0.000 0.811 110 S N -2.010 113.846 115.700 0.259 0.000 2.649 110 S HA 0.028 nan 4.470 nan 0.000 0.246 110 S C 0.231 175.165 174.600 0.557 0.000 1.057 110 S CA -0.213 58.252 58.200 0.442 0.000 1.051 110 S CB 1.762 65.236 63.200 0.456 0.000 1.018 110 S HN -0.057 8.342 8.310 0.148 0.000 0.569 111 Q N 0.773 120.773 119.800 0.333 0.000 2.352 111 Q HA 0.131 nan 4.340 nan 0.000 0.260 111 Q C -0.757 175.480 176.000 0.396 0.000 0.976 111 Q CA 0.496 56.463 55.803 0.274 0.000 0.881 111 Q CB 0.971 29.800 28.738 0.151 0.000 1.235 111 Q HN -0.542 7.861 8.270 0.223 0.000 0.419 112 F N -1.225 118.907 119.950 0.303 0.000 2.692 112 F HA 1.011 nan 4.527 nan 0.000 0.320 112 F C -2.552 173.459 175.800 0.351 0.000 1.123 112 F CA -2.520 55.679 58.000 0.332 0.000 0.961 112 F CB 3.582 42.810 39.000 0.380 0.000 1.383 112 F HN 0.507 8.597 8.300 -0.350 0.000 0.483 113 F N -5.963 114.095 119.950 0.179 0.000 2.601 113 F HA 0.816 nan 4.527 nan 0.000 0.309 113 F C -2.387 173.508 175.800 0.158 0.000 1.089 113 F CA -2.258 55.763 58.000 0.035 0.000 0.940 113 F CB 3.105 42.036 39.000 -0.114 0.000 1.273 113 F HN 0.663 9.010 8.300 0.078 0.000 0.450 114 I N 0.278 121.023 120.570 0.292 0.000 2.330 114 I HA 0.431 nan 4.170 nan 0.000 0.289 114 I C -0.424 175.790 176.117 0.161 0.000 1.001 114 I CA -1.666 59.741 61.300 0.178 0.000 1.193 114 I CB 1.128 39.291 38.000 0.272 0.000 1.345 114 I HN 0.512 8.917 8.210 0.326 0.000 0.461 115 C N 9.560 128.938 119.300 0.129 0.000 2.637 115 C HA 0.046 nan 4.460 nan 0.000 0.418 115 C C 1.364 176.416 174.990 0.103 0.000 1.319 115 C CA 0.842 59.947 59.018 0.146 0.000 1.949 115 C CB -1.046 26.788 27.740 0.156 0.000 2.639 115 C HN 0.850 9.108 8.230 0.048 0.000 0.594 116 T N -0.226 114.391 114.554 0.103 0.000 3.134 116 T HA 0.252 nan 4.350 nan 0.000 0.260 116 T C -0.916 173.853 174.700 0.115 0.000 1.027 116 T CA -0.485 61.671 62.100 0.093 0.000 0.913 116 T CB -0.106 68.809 68.868 0.078 0.000 1.046 116 T HN 0.723 8.901 8.240 0.101 0.122 0.553 117 A N 0.988 123.895 122.820 0.145 0.000 2.593 117 A HA 0.267 nan 4.320 nan 0.000 0.290 117 A C -2.627 175.030 177.584 0.122 0.000 1.126 117 A CA -1.132 50.995 52.037 0.149 0.000 0.695 117 A CB 2.329 21.460 19.000 0.219 0.000 1.290 117 A HN -0.768 7.419 8.150 0.158 0.058 0.414 118 K N -0.649 119.813 120.400 0.103 0.000 2.349 118 K HA -0.024 nan 4.320 nan 0.000 0.289 118 K C -0.434 176.147 176.600 -0.032 0.000 1.064 118 K CA 0.274 56.599 56.287 0.063 0.000 0.947 118 K CB 0.104 32.650 32.500 0.077 0.000 1.007 118 K HN 0.146 8.466 8.250 0.116 0.000 0.478 119 T N 4.030 118.459 114.554 -0.208 0.000 3.326 119 T HA 0.322 nan 4.350 nan 0.000 0.274 119 T C 0.584 174.809 174.700 -0.791 0.000 1.608 119 T CA -1.826 59.733 62.100 -0.902 0.000 1.433 119 T CB -1.127 67.288 68.868 -0.756 0.000 1.034 119 T HN 0.518 8.719 8.240 -0.065 0.000 0.694 120 E N 2.751 122.794 120.200 -0.262 0.000 2.418 120 E HA -0.220 nan 4.350 nan 0.000 0.197 120 E C 1.088 177.688 176.600 -0.001 0.000 1.026 120 E CA 2.198 58.565 56.400 -0.057 0.000 0.862 120 E CB -0.734 29.011 29.700 0.075 0.000 0.799 120 E HN 0.070 8.381 8.360 -0.082 0.000 0.518 121 W N -1.967 119.332 121.300 -0.002 0.000 2.468 121 W HA -0.193 nan 4.660 nan 0.000 0.262 121 W C 0.419 176.928 176.519 -0.018 0.000 1.241 121 W CA 0.781 58.114 57.345 -0.020 0.000 1.232 121 W CB -0.747 28.682 29.460 -0.052 0.000 1.124 121 W HN -0.403 7.931 8.180 0.305 0.029 0.597 122 L N -2.659 118.300 121.223 -0.439 0.000 2.567 122 L HA -0.053 nan 4.340 nan 0.000 0.225 122 L C -0.008 176.844 176.870 -0.030 0.000 1.119 122 L CA -0.113 54.563 54.840 -0.274 0.000 0.871 122 L CB -0.546 41.126 42.059 -0.645 0.000 1.036 122 L HN -0.209 7.513 8.230 -0.774 0.043 0.459 123 D N 0.009 120.435 120.400 0.043 0.000 2.488 123 D HA -0.168 nan 4.640 nan 0.000 0.238 123 D C 0.970 177.286 176.300 0.028 0.000 1.138 123 D CA 2.273 56.388 54.000 0.192 0.000 0.873 123 D CB -0.100 40.792 40.800 0.154 0.000 1.183 123 D HN -0.652 7.536 8.370 -0.026 0.166 0.458 124 G N 1.654 110.415 108.800 -0.064 0.000 2.234 124 G HA2 -0.439 nan 3.960 nan 0.000 0.260 124 G HA3 -0.439 nan 3.960 nan 0.000 0.260 124 G C 0.006 174.327 174.900 -0.965 0.000 0.987 124 G CA 1.506 46.288 45.100 -0.530 0.000 0.625 124 G HN 0.585 8.949 8.290 0.123 0.000 0.532 125 K N -1.478 118.693 120.400 -0.381 0.000 2.391 125 K HA 0.148 nan 4.320 nan 0.000 0.197 125 K C -0.591 175.910 176.600 -0.165 0.000 1.087 125 K CA 0.368 56.470 56.287 -0.308 0.000 1.012 125 K CB 1.712 34.154 32.500 -0.096 0.000 0.925 125 K HN -0.267 7.843 8.250 -0.079 0.092 0.547 126 H N -1.360 117.924 119.070 0.356 0.000 2.667 126 H HA 0.140 nan 4.556 nan 0.000 0.353 126 H C -1.554 174.131 175.328 0.595 0.000 1.072 126 H CA -0.855 55.507 56.048 0.522 0.000 1.214 126 H CB 2.939 33.050 29.762 0.582 0.000 1.600 126 H HN -0.669 7.875 8.280 0.440 0.000 0.527 127 V N 4.597 124.806 119.914 0.492 0.000 2.439 127 V HA -0.057 nan 4.120 nan 0.000 0.271 127 V C -0.749 175.488 176.094 0.239 0.000 1.040 127 V CA 0.072 62.519 62.300 0.244 0.000 1.002 127 V CB -0.121 31.714 31.823 0.019 0.000 1.000 127 V HN 0.517 8.950 8.190 0.406 0.000 0.477 128 V N 7.276 127.245 119.914 0.092 0.000 2.583 128 V HA 0.270 nan 4.120 nan 0.000 0.287 128 V C -0.152 176.010 176.094 0.113 0.000 1.051 128 V CA 0.786 63.049 62.300 -0.063 0.000 1.010 128 V CB -0.133 31.553 31.823 -0.228 0.000 0.988 128 V HN 0.469 8.716 8.190 0.095 0.000 0.478 129 F N 1.151 121.041 119.950 -0.099 0.000 2.974 129 F HA 0.500 nan 4.527 nan 0.000 0.357 129 F C -1.906 173.724 175.800 -0.283 0.000 1.114 129 F CA -1.346 56.611 58.000 -0.072 0.000 1.099 129 F CB 2.317 41.247 39.000 -0.116 0.000 1.205 129 F HN 0.570 8.512 8.300 -0.596 0.000 0.535 130 G N -1.607 106.625 108.800 -0.947 0.000 2.606 130 G HA2 0.327 nan 3.960 nan 0.000 0.300 130 G HA3 0.327 nan 3.960 nan 0.000 0.300 130 G C -2.733 171.660 174.900 -0.846 0.000 1.360 130 G CA 0.433 44.805 45.100 -1.213 0.000 0.783 130 G HN -0.742 7.099 8.290 -0.749 0.000 0.484 131 K N -2.144 117.859 120.400 -0.662 0.000 2.557 131 K HA 0.528 nan 4.320 nan 0.000 0.257 131 K C -1.348 175.191 176.600 -0.103 0.000 0.933 131 K CA -1.632 54.505 56.287 -0.250 0.000 0.820 131 K CB 4.675 37.139 32.500 -0.061 0.000 1.330 131 K HN -0.003 7.824 8.250 -0.705 0.000 0.432 132 V N 5.893 125.805 119.914 -0.004 0.000 2.540 132 V HA -0.093 nan 4.120 nan 0.000 0.297 132 V C -0.444 175.594 176.094 -0.093 0.000 1.024 132 V CA 1.695 63.959 62.300 -0.060 0.000 1.105 132 V CB -0.918 30.877 31.823 -0.048 0.000 0.938 132 V HN 0.396 8.477 8.190 -0.002 0.108 0.482 133 K N 8.366 128.680 120.400 -0.143 0.000 2.189 133 K HA 0.129 nan 4.320 nan 0.000 0.218 133 K C 0.410 176.950 176.600 -0.100 0.000 1.031 133 K CA 0.670 56.901 56.287 -0.094 0.000 0.962 133 K CB 1.183 33.630 32.500 -0.090 0.000 1.005 133 K HN 0.764 8.761 8.250 -0.235 0.112 0.459 134 E N -1.979 118.148 120.200 -0.121 0.000 2.250 134 E HA 0.157 nan 4.350 nan 0.000 0.265 134 E C 0.367 176.887 176.600 -0.133 0.000 1.033 134 E CA -0.288 56.053 56.400 -0.099 0.000 0.888 134 E CB 1.137 30.790 29.700 -0.078 0.000 1.151 134 E HN -0.137 8.143 8.360 -0.132 0.000 0.412 135 G N 0.310 109.056 108.800 -0.090 0.000 2.144 135 G HA2 -0.341 nan 3.960 nan 0.000 0.218 135 G HA3 -0.341 nan 3.960 nan 0.000 0.218 135 G C 0.566 175.427 174.900 -0.065 0.000 0.988 135 G CA 0.571 45.621 45.100 -0.082 0.000 0.659 135 G HN 0.562 8.812 8.290 -0.066 0.000 0.522 136 M N 1.275 120.843 119.600 -0.052 0.000 2.202 136 M HA -0.319 nan 4.480 nan 0.000 0.262 136 M C 0.079 176.372 176.300 -0.011 0.000 1.063 136 M CA 1.801 57.085 55.300 -0.027 0.000 1.097 136 M CB -0.874 31.716 32.600 -0.016 0.000 1.382 136 M HN 0.363 8.620 8.290 -0.056 0.000 0.413 137 N N -1.855 116.838 118.700 -0.012 0.000 2.289 137 N HA -0.272 nan 4.740 nan 0.000 0.184 137 N C 2.248 177.760 175.510 0.003 0.000 1.016 137 N CA 2.934 55.982 53.050 -0.004 0.000 0.872 137 N CB -1.253 37.231 38.487 -0.004 0.000 0.973 137 N HN 0.383 8.722 8.380 -0.018 0.030 0.433 138 I N -0.449 120.123 120.570 0.002 0.000 2.353 138 I HA -0.208 nan 4.170 nan 0.000 0.248 138 I C 1.695 177.822 176.117 0.016 0.000 1.119 138 I CA 2.237 63.548 61.300 0.018 0.000 1.417 138 I CB -1.353 36.658 38.000 0.018 0.000 1.078 138 I HN 0.196 8.259 8.210 -0.009 0.141 0.421 139 V N 1.323 121.240 119.914 0.005 0.000 2.358 139 V HA -0.447 nan 4.120 nan 0.000 0.246 139 V C 2.307 178.403 176.094 0.003 0.000 1.047 139 V CA 4.518 66.819 62.300 0.002 0.000 1.035 139 V CB -0.788 31.052 31.823 0.027 0.000 0.658 139 V HN -0.688 7.412 8.190 -0.001 0.090 0.452 140 E N -1.039 119.164 120.200 0.006 0.000 2.070 140 E HA -0.488 nan 4.350 nan 0.000 0.197 140 E C 2.400 178.992 176.600 -0.013 0.000 1.004 140 E CA 3.353 59.752 56.400 -0.001 0.000 0.805 140 E CB -0.202 29.497 29.700 -0.002 0.000 0.744 140 E HN 0.129 8.493 8.360 0.006 0.000 0.451 141 A N -1.708 121.115 122.820 0.004 0.000 1.902 141 A HA -0.250 nan 4.320 nan 0.000 0.217 141 A C 2.628 180.243 177.584 0.052 0.000 1.181 141 A CA 2.750 54.796 52.037 0.015 0.000 0.623 141 A CB -0.752 18.293 19.000 0.075 0.000 0.818 141 A HN -0.281 7.800 8.150 0.013 0.077 0.443 142 M N -1.193 118.470 119.600 0.105 0.000 2.108 142 M HA -0.470 nan 4.480 nan 0.000 0.261 142 M C 2.426 178.798 176.300 0.119 0.000 1.066 142 M CA 3.984 59.396 55.300 0.186 0.000 1.107 142 M CB -0.303 32.288 32.600 -0.016 0.000 1.356 142 M HN -0.052 8.199 8.290 0.058 0.074 0.406 143 E N -1.141 119.062 120.200 0.006 0.000 2.136 143 E HA -0.408 nan 4.350 nan 0.000 0.202 143 E C 2.538 179.091 176.600 -0.078 0.000 1.019 143 E CA 3.490 59.879 56.400 -0.018 0.000 0.819 143 E CB -0.622 29.067 29.700 -0.020 0.000 0.739 143 E HN -0.137 8.223 8.360 -0.000 0.000 0.458 144 R N -2.313 118.052 120.500 -0.226 0.000 2.193 144 R HA -0.217 nan 4.340 nan 0.000 0.229 144 R C 2.228 178.220 176.300 -0.513 0.000 1.110 144 R CA 1.775 57.636 56.100 -0.399 0.000 0.988 144 R CB -0.374 29.590 30.300 -0.559 0.000 0.871 144 R HN -0.595 7.508 8.270 -0.215 0.038 0.458 145 F N -3.172 116.781 119.950 0.004 0.000 2.765 145 F HA 0.072 nan 4.527 nan 0.000 0.302 145 F C -0.069 175.741 175.800 0.017 0.000 1.111 145 F CA 0.244 58.251 58.000 0.011 0.000 1.359 145 F CB -0.304 38.703 39.000 0.011 0.000 1.097 145 F HN -0.227 7.797 8.300 -0.203 0.155 0.577 146 G N -1.565 107.293 108.800 0.098 0.000 2.531 146 G HA2 0.438 nan 3.960 nan 0.000 0.253 146 G HA3 0.438 nan 3.960 nan 0.000 0.253 146 G C -2.094 172.842 174.900 0.059 0.000 1.439 146 G CA -1.177 43.974 45.100 0.085 0.000 1.056 146 G HN -0.425 7.718 8.290 0.027 0.163 0.555 147 S N -3.955 111.778 115.700 0.055 0.000 2.627 147 S HA 0.147 nan 4.470 nan 0.000 0.268 147 S C 0.754 175.384 174.600 0.051 0.000 1.130 147 S CA -0.660 57.567 58.200 0.045 0.000 0.819 147 S CB 1.828 65.055 63.200 0.045 0.000 1.100 147 S HN -0.378 7.969 8.310 0.061 0.000 0.465 148 R N 0.796 121.320 120.500 0.041 0.000 2.170 148 R HA -0.293 nan 4.340 nan 0.000 0.242 148 R C -0.643 175.686 176.300 0.049 0.000 1.145 148 R CA 3.046 59.171 56.100 0.042 0.000 0.984 148 R CB -0.322 29.991 30.300 0.021 0.000 0.869 148 R HN 0.638 8.927 8.270 0.032 0.000 0.455 149 N N -6.236 112.492 118.700 0.046 0.000 2.280 149 N HA 0.005 nan 4.740 nan 0.000 0.192 149 N C 0.408 175.953 175.510 0.058 0.000 1.109 149 N CA -0.515 52.564 53.050 0.047 0.000 0.855 149 N CB -0.451 38.059 38.487 0.038 0.000 0.974 149 N HN -0.501 7.862 8.380 0.043 0.043 0.482 150 G N -0.017 108.820 108.800 0.062 0.000 2.253 150 G HA2 -0.407 nan 3.960 nan 0.000 0.251 150 G HA3 -0.407 nan 3.960 nan 0.000 0.251 150 G C -0.688 174.246 174.900 0.057 0.000 0.998 150 G CA 0.288 45.421 45.100 0.054 0.000 0.621 150 G HN 0.381 8.532 8.290 0.064 0.178 0.524 151 K N 2.328 122.766 120.400 0.063 0.000 2.472 151 K HA -0.129 nan 4.320 nan 0.000 0.280 151 K C -0.790 175.859 176.600 0.082 0.000 1.028 151 K CA 0.785 57.113 56.287 0.069 0.000 1.045 151 K CB 0.141 32.677 32.500 0.060 0.000 0.902 151 K HN -0.769 7.591 8.250 0.058 -0.075 0.478 152 T N -1.399 113.211 114.554 0.093 0.000 2.913 152 T HA 0.243 nan 4.350 nan 0.000 0.287 152 T C 0.123 174.891 174.700 0.113 0.000 1.008 152 T CA -1.626 60.545 62.100 0.120 0.000 1.067 152 T CB 0.938 69.878 68.868 0.119 0.000 0.996 152 T HN -0.080 8.213 8.240 0.089 0.000 0.513 153 S N 0.878 116.675 115.700 0.161 0.000 2.575 153 S HA -0.088 nan 4.470 nan 0.000 0.215 153 S C -0.526 174.136 174.600 0.103 0.000 0.966 153 S CA 1.269 59.557 58.200 0.147 0.000 0.911 153 S CB 0.568 63.890 63.200 0.203 0.000 0.780 153 S HN 0.651 8.999 8.310 0.233 0.101 0.514 154 K N -1.086 119.332 120.400 0.029 0.000 2.533 154 K HA 0.269 nan 4.320 nan 0.000 0.272 154 K C -2.037 174.509 176.600 -0.090 0.000 0.985 154 K CA -1.582 54.642 56.287 -0.106 0.000 0.876 154 K CB 3.102 35.362 32.500 -0.400 0.000 1.452 154 K HN -0.829 7.392 8.250 0.053 0.061 0.439 155 K N 3.766 124.117 120.400 -0.082 0.000 2.219 155 K HA 0.040 nan 4.320 nan 0.000 0.280 155 K C -0.728 175.848 176.600 -0.039 0.000 1.104 155 K CA -0.599 55.670 56.287 -0.030 0.000 0.925 155 K CB 0.034 32.522 32.500 -0.021 0.000 1.261 155 K HN 0.029 8.484 8.250 -0.099 -0.264 0.445 156 I N 7.559 128.132 120.570 0.005 0.000 2.363 156 I HA 0.262 nan 4.170 nan 0.000 0.292 156 I C -0.778 175.451 176.117 0.187 0.000 1.075 156 I CA -1.501 59.824 61.300 0.041 0.000 1.333 156 I CB -1.839 36.201 38.000 0.067 0.000 1.415 156 I HN -0.104 8.133 8.210 0.046 0.000 0.502 157 T N 4.530 119.169 114.554 0.141 0.000 2.924 157 T HA 0.773 nan 4.350 nan 0.000 0.291 157 T C -0.506 174.290 174.700 0.159 0.000 1.045 157 T CA -2.553 59.635 62.100 0.147 0.000 1.015 157 T CB 3.019 71.927 68.868 0.066 0.000 1.103 157 T HN 0.866 9.040 8.240 0.072 0.109 0.496 158 I N 1.830 122.451 120.570 0.086 0.000 2.276 158 I HA 0.284 nan 4.170 nan 0.000 0.290 158 I C -0.434 175.689 176.117 0.010 0.000 1.109 158 I CA -0.813 60.489 61.300 0.004 0.000 1.229 158 I CB -0.903 36.929 38.000 -0.281 0.000 1.452 158 I HN 0.604 8.842 8.210 0.048 0.000 0.497 159 A N 9.032 131.887 122.820 0.058 0.000 1.877 159 A HA -0.181 nan 4.320 nan 0.000 0.216 159 A C -0.393 177.226 177.584 0.059 0.000 1.186 159 A CA 2.423 54.493 52.037 0.055 0.000 0.620 159 A CB 0.172 19.213 19.000 0.069 0.000 0.822 159 A HN 0.734 8.937 8.150 0.088 0.000 0.443 160 D N -6.122 114.339 120.400 0.100 0.000 2.552 160 D HA 0.298 nan 4.640 nan 0.000 0.239 160 D C -2.565 173.774 176.300 0.065 0.000 1.139 160 D CA -0.796 53.273 54.000 0.115 0.000 0.914 160 D CB 3.993 44.933 40.800 0.234 0.000 1.461 160 D HN -0.656 7.794 8.370 0.133 0.000 0.462 161 C N -2.608 116.626 119.300 -0.110 0.000 3.302 161 C HA 0.942 nan 4.460 nan 0.000 0.347 161 C C -1.717 172.912 174.990 -0.600 0.000 1.218 161 C CA -2.155 56.606 59.018 -0.428 0.000 1.234 161 C CB 3.596 31.282 27.740 -0.090 0.000 1.551 161 C HN 0.284 8.482 8.230 -0.053 0.000 0.501 162 G N -1.348 106.848 108.800 -1.008 0.000 2.341 162 G HA2 0.148 nan 3.960 nan 0.000 0.299 162 G HA3 0.148 nan 3.960 nan 0.000 0.299 162 G C -3.795 170.955 174.900 -0.249 0.000 1.274 162 G CA 0.692 45.537 45.100 -0.425 0.000 0.853 162 G HN -0.132 7.316 8.290 -1.403 0.000 0.493 163 Q N -0.728 119.112 119.800 0.065 0.000 2.266 163 Q HA 0.651 nan 4.340 nan 0.000 0.261 163 Q C -0.810 175.340 176.000 0.250 0.000 0.985 163 Q CA -1.583 54.301 55.803 0.135 0.000 0.873 163 Q CB 1.904 30.682 28.738 0.066 0.000 1.306 163 Q HN -0.121 8.218 8.270 0.114 0.000 0.447 164 L N 4.705 126.061 121.223 0.222 0.000 2.526 164 L HA 0.329 nan 4.340 nan 0.000 0.210 164 L C -0.122 176.800 176.870 0.086 0.000 1.048 164 L CA 0.841 55.777 54.840 0.159 0.000 0.852 164 L CB 2.125 44.270 42.059 0.145 0.000 1.128 164 L HN 0.778 9.117 8.230 0.182 0.000 0.482 165 E N 0.000 120.248 120.200 0.080 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.432 56.400 0.053 0.000 0.976 165 E CB 0.000 29.727 29.700 0.044 0.000 0.812 165 E HN 0.000 8.418 8.360 0.097 0.000 0.440