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 1fqv_1_P DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XXXIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVRKENQWC 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 S N -0.358 115.352 115.700 0.016 0.000 2.600 3 S HA 0.852 5.322 4.470 0.000 0.000 0.300 3 S C -1.501 173.115 174.600 0.027 0.000 1.087 3 S CA -0.424 57.790 58.200 0.024 0.000 0.965 3 S CB 1.016 64.231 63.200 0.025 0.000 1.089 3 S HN 0.367 nan 8.310 nan 0.000 0.496 4 I N 2.258 122.851 120.570 0.038 0.000 2.841 4 I HA 0.382 4.552 4.170 0.000 0.000 0.298 4 I C -0.954 175.198 176.117 0.059 0.000 1.304 4 I CA -0.621 60.704 61.300 0.042 0.000 1.019 4 I CB 2.427 40.450 38.000 0.038 0.000 1.282 4 I HN 0.708 nan 8.210 nan 0.000 0.432 5 K N 5.450 125.886 120.400 0.059 0.000 2.185 5 K HA 0.710 5.030 4.320 0.000 0.000 0.269 5 K C -1.011 175.647 176.600 0.097 0.000 0.987 5 K CA -0.615 55.718 56.287 0.078 0.000 0.865 5 K CB 2.115 34.648 32.500 0.054 0.000 1.090 5 K HN 0.378 nan 8.250 nan 0.000 0.450 6 L N 2.252 123.565 121.223 0.150 0.000 2.331 6 L HA 0.384 4.724 4.340 0.000 0.000 0.275 6 L C -0.235 176.760 176.870 0.208 0.000 1.022 6 L CA -0.750 54.192 54.840 0.170 0.000 0.812 6 L CB 1.725 43.896 42.059 0.187 0.000 1.257 6 L HN 0.555 nan 8.230 nan 0.000 0.435 7 Q N 2.118 122.020 119.800 0.171 0.000 2.339 7 Q HA 0.303 4.643 4.340 0.000 0.000 0.268 7 Q C -0.576 175.531 176.000 0.179 0.000 1.027 7 Q CA -0.594 55.303 55.803 0.157 0.000 0.759 7 Q CB 1.763 30.558 28.738 0.095 0.000 1.244 7 Q HN 0.785 nan 8.270 nan 0.000 0.464 8 S N 1.697 117.541 115.700 0.239 0.000 2.573 8 S HA -0.023 4.447 4.470 0.000 0.000 0.277 8 S C 1.180 175.859 174.600 0.132 0.000 1.346 8 S CA 0.147 58.475 58.200 0.214 0.000 1.034 8 S CB 1.171 64.545 63.200 0.291 0.000 0.879 8 S HN 0.783 nan 8.310 nan 0.000 0.528 9 S N -0.117 115.645 115.700 0.104 0.000 2.571 9 S HA -0.117 4.354 4.470 0.000 0.000 0.245 9 S C 0.507 175.139 174.600 0.053 0.000 0.976 9 S CA 0.802 59.040 58.200 0.063 0.000 0.954 9 S CB -0.750 62.469 63.200 0.032 0.000 0.756 9 S HN 0.926 nan 8.310 nan 0.000 0.535 10 D N -1.901 118.540 120.400 0.068 0.000 2.620 10 D HA 0.395 5.035 4.640 0.000 0.000 0.260 10 D C 1.063 177.391 176.300 0.047 0.000 1.367 10 D CA 0.139 54.169 54.000 0.051 0.000 0.805 10 D CB 0.029 40.858 40.800 0.048 0.000 1.096 10 D HN 0.409 nan 8.370 nan 0.000 0.488 11 G N 0.300 109.130 108.800 0.051 0.000 2.491 11 G HA2 -0.235 3.725 3.960 0.000 0.000 0.203 11 G HA3 -0.235 3.725 3.960 0.000 0.000 0.203 11 G C 0.053 174.955 174.900 0.002 0.000 1.052 11 G CA -0.412 44.703 45.100 0.025 0.000 0.675 11 G HN 0.314 nan 8.290 nan 0.000 0.504 12 E N 0.706 120.909 120.200 0.005 0.000 2.415 12 E HA 0.424 4.774 4.350 0.000 0.000 0.262 12 E C -0.191 176.310 176.600 -0.165 0.000 1.038 12 E CA 0.381 56.694 56.400 -0.145 0.000 0.921 12 E CB 1.013 30.574 29.700 -0.232 0.000 0.950 12 E HN 0.419 nan 8.360 nan 0.000 0.438 13 I N 3.656 124.020 120.570 -0.343 0.000 2.410 13 I HA 0.258 4.428 4.170 0.000 0.000 0.286 13 I C -0.844 175.056 176.117 -0.362 0.000 1.009 13 I CA -0.554 60.633 61.300 -0.187 0.000 1.111 13 I CB 0.588 38.533 38.000 -0.092 0.000 1.262 13 I HN 0.286 nan 8.210 nan 0.000 0.443 14 F N 3.816 123.792 119.950 0.043 0.000 2.480 14 F HA 0.416 4.943 4.527 0.000 0.000 0.329 14 F C 0.492 176.315 175.800 0.040 0.000 1.091 14 F CA -0.792 57.235 58.000 0.045 0.000 0.972 14 F CB 1.352 40.387 39.000 0.057 0.000 1.150 14 F HN 0.338 nan 8.300 nan 0.000 0.467 15 E N 2.821 123.132 120.200 0.185 0.000 2.055 15 E HA 0.421 4.771 4.350 0.000 0.000 0.274 15 E C -0.760 175.913 176.600 0.123 0.000 0.949 15 E CA -0.612 55.861 56.400 0.122 0.000 0.775 15 E CB 1.536 31.279 29.700 0.071 0.000 1.097 15 E HN 0.492 nan 8.360 nan 0.000 0.404 16 V N 0.016 119.997 119.914 0.112 0.000 2.834 16 V HA 0.379 4.499 4.120 0.000 0.000 0.313 16 V C 0.246 176.371 176.094 0.053 0.000 1.060 16 V CA -1.079 61.271 62.300 0.083 0.000 0.989 16 V CB 1.886 33.756 31.823 0.078 0.000 1.041 16 V HN 0.518 nan 8.190 nan 0.000 0.459 17 D N 1.243 121.665 120.400 0.036 0.000 2.389 17 D HA 0.066 4.706 4.640 0.000 0.000 0.247 17 D C 1.360 177.671 176.300 0.018 0.000 1.128 17 D CA 0.481 54.493 54.000 0.020 0.000 0.884 17 D CB 2.076 42.879 40.800 0.006 0.000 1.194 17 D HN 0.776 nan 8.370 nan 0.000 0.441 18 V N 2.354 122.277 119.914 0.015 0.000 2.324 18 V HA -0.236 3.884 4.120 0.000 0.000 0.250 18 V C 2.058 178.156 176.094 0.007 0.000 1.060 18 V CA 2.005 64.313 62.300 0.013 0.000 1.042 18 V CB -0.767 31.062 31.823 0.009 0.000 0.650 18 V HN 0.540 nan 8.190 nan 0.000 0.450 19 E N 0.850 121.050 120.200 0.001 0.000 2.077 19 E HA -0.101 4.249 4.350 0.000 0.000 0.193 19 E C 1.909 178.507 176.600 -0.004 0.000 0.989 19 E CA 2.024 58.421 56.400 -0.006 0.000 0.800 19 E CB -0.462 29.229 29.700 -0.015 0.000 0.746 19 E HN 0.759 nan 8.360 nan 0.000 0.452 20 I N -0.166 120.403 120.570 -0.002 0.000 2.353 20 I HA -0.153 4.017 4.170 0.000 0.000 0.248 20 I C 2.227 178.358 176.117 0.023 0.000 1.119 20 I CA 0.875 62.177 61.300 0.004 0.000 1.417 20 I CB -0.308 37.692 38.000 -0.001 0.000 1.078 20 I HN 0.129 nan 8.210 nan 0.000 0.421 21 A N 0.677 123.511 122.820 0.023 0.000 2.015 21 A HA -0.188 4.133 4.320 0.000 0.000 0.219 21 A C 2.350 179.945 177.584 0.017 0.000 1.163 21 A CA 1.183 53.236 52.037 0.027 0.000 0.646 21 A CB -0.366 18.652 19.000 0.030 0.000 0.806 21 A HN 0.216 nan 8.150 nan 0.000 0.448 22 K N 0.483 120.890 120.400 0.012 0.000 2.283 22 K HA -0.119 4.201 4.320 0.000 0.000 0.202 22 K C 1.540 178.145 176.600 0.009 0.000 1.048 22 K CA 1.332 57.623 56.287 0.006 0.000 0.948 22 K CB -0.341 32.161 32.500 0.002 0.000 0.742 22 K HN 0.655 nan 8.250 nan 0.000 0.458 23 Q N 0.453 120.267 119.800 0.023 0.000 2.515 23 Q HA -0.065 4.275 4.340 0.000 0.000 0.215 23 Q C 0.283 176.307 176.000 0.039 0.000 0.983 23 Q CA 0.489 56.318 55.803 0.042 0.000 0.905 23 Q CB -0.016 28.768 28.738 0.076 0.000 0.961 23 Q HN 0.067 nan 8.270 nan 0.000 0.503 24 S N -0.291 115.417 115.700 0.015 0.000 2.448 24 S HA 0.211 4.681 4.470 0.000 0.000 0.320 24 S C 0.952 175.529 174.600 -0.037 0.000 1.071 24 S CA -0.651 57.539 58.200 -0.016 0.000 1.113 24 S CB 1.306 64.487 63.200 -0.031 0.000 0.972 24 S HN 0.031 nan 8.310 nan 0.000 0.465 25 V N 5.249 125.137 119.914 -0.043 0.000 2.407 25 V HA -0.132 3.988 4.120 0.000 0.000 0.248 25 V C 2.552 178.605 176.094 -0.068 0.000 1.055 25 V CA 2.475 64.749 62.300 -0.045 0.000 1.049 25 V CB -1.129 30.671 31.823 -0.040 0.000 0.662 25 V HN 0.882 nan 8.190 nan 0.000 0.455 26 T N 0.297 114.781 114.554 -0.116 0.000 2.674 26 T HA -0.103 4.247 4.350 0.000 0.000 0.265 26 T C 1.828 176.454 174.700 -0.123 0.000 1.039 26 T CA 1.768 63.770 62.100 -0.163 0.000 1.150 26 T CB -0.275 68.389 68.868 -0.340 0.000 0.864 26 T HN 0.342 nan 8.240 nan 0.000 0.427 27 I N 0.849 121.352 120.570 -0.112 0.000 2.454 27 I HA -0.164 4.006 4.170 0.000 0.000 0.254 27 I C 2.579 178.678 176.117 -0.031 0.000 1.156 27 I CA 1.161 62.426 61.300 -0.059 0.000 1.433 27 I CB -0.321 37.658 38.000 -0.035 0.000 1.082 27 I HN 0.233 nan 8.210 nan 0.000 0.432 28 K N 0.617 120.998 120.400 -0.032 0.000 1.984 28 K HA -0.217 4.103 4.320 0.000 0.000 0.209 28 K C 2.260 178.850 176.600 -0.016 0.000 1.046 28 K CA 2.047 58.324 56.287 -0.018 0.000 0.934 28 K CB -0.275 32.215 32.500 -0.017 0.000 0.717 28 K HN 0.104 nan 8.250 nan 0.000 0.438 29 T N 0.677 115.217 114.554 -0.023 0.000 2.699 29 T HA -0.192 4.158 4.350 0.000 0.000 0.268 29 T C 1.860 176.554 174.700 -0.010 0.000 1.036 29 T CA 1.932 64.022 62.100 -0.017 0.000 1.147 29 T CB -0.117 68.738 68.868 -0.022 0.000 0.862 29 T HN 0.245 nan 8.240 nan 0.000 0.446 30 M N 0.066 119.659 119.600 -0.012 0.000 2.099 30 M HA 0.090 4.570 4.480 0.000 0.000 0.262 30 M C 2.196 178.498 176.300 0.004 0.000 1.067 30 M CA 1.378 56.677 55.300 -0.001 0.000 1.124 30 M CB -0.396 32.205 32.600 0.001 0.000 1.353 30 M HN 0.198 nan 8.290 nan 0.000 0.410 31 L N -0.128 121.097 121.223 0.003 0.000 2.642 31 L HA -0.175 4.165 4.340 0.000 0.000 0.236 31 L C 1.607 178.480 176.870 0.005 0.000 1.169 31 L CA 0.825 55.669 54.840 0.007 0.000 0.851 31 L CB -0.475 41.589 42.059 0.007 0.000 0.968 31 L HN 0.418 nan 8.230 nan 0.000 0.453 32 E N -0.676 119.526 120.200 0.003 0.000 2.592 32 E HA -0.030 4.320 4.350 0.000 0.000 0.184 32 E C 0.658 177.260 176.600 0.003 0.000 1.056 32 E CA -0.001 56.401 56.400 0.002 0.000 1.151 32 E CB 0.060 29.760 29.700 -0.001 0.000 1.435 32 E HN 0.218 nan 8.360 nan 0.000 0.496 33 D N 0.555 120.957 120.400 0.002 0.000 2.389 33 D HA -0.020 4.620 4.640 0.000 0.000 0.250 33 D C 0.774 177.078 176.300 0.007 0.000 1.136 33 D CA 0.846 54.848 54.000 0.004 0.000 0.945 33 D CB 0.144 40.945 40.800 0.003 0.000 0.890 33 D HN 0.103 nan 8.370 nan 0.000 0.525 34 L N -3.019 118.209 121.223 0.008 0.000 3.927 34 L HA 0.163 4.503 4.340 0.000 0.000 0.388 34 L C 1.118 177.995 176.870 0.012 0.000 1.022 34 L CA 0.036 54.882 54.840 0.011 0.000 1.497 34 L CB 0.162 42.229 42.059 0.014 0.000 2.031 34 L HN 0.015 nan 8.230 nan 0.000 0.625 35 G N 2.525 111.331 108.800 0.010 0.000 2.395 35 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 35 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 35 G C -0.004 174.904 174.900 0.014 0.000 0.953 35 G CA 0.822 45.928 45.100 0.011 0.000 1.207 35 G HN 0.244 nan 8.290 nan 0.000 0.503 44 P HA 0.194 nan 4.420 nan 0.000 0.268 44 P C -0.744 176.586 177.300 0.051 0.000 1.485 44 P CA 0.092 63.218 63.100 0.044 0.000 1.102 44 P CB 0.451 32.172 31.700 0.036 0.000 1.501 45 V N 6.622 126.571 119.914 0.058 0.000 2.434 45 V HA 0.001 4.121 4.120 0.000 0.000 0.281 45 V C -1.796 174.343 176.094 0.076 0.000 1.005 45 V CA -1.009 61.326 62.300 0.059 0.000 1.089 45 V CB -0.324 31.532 31.823 0.055 0.000 0.978 45 V HN 0.412 nan 8.190 nan 0.000 0.474 46 P HA 0.218 nan 4.420 nan 0.000 0.269 46 P C -0.351 177.023 177.300 0.123 0.000 1.252 46 P CA 0.167 63.319 63.100 0.087 0.000 0.780 46 P CB 0.235 31.977 31.700 0.071 0.000 0.829 47 L N 6.852 128.162 121.223 0.146 0.000 2.599 47 L HA 0.277 4.617 4.340 0.000 0.000 0.241 47 L C -1.270 175.702 176.870 0.170 0.000 1.207 47 L CA -1.522 53.450 54.840 0.221 0.000 0.987 47 L CB 1.399 43.587 42.059 0.215 0.000 1.318 47 L HN 0.257 nan 8.230 nan 0.000 0.458 48 P HA -0.125 nan 4.420 nan 0.000 0.225 48 P C 0.472 177.728 177.300 -0.073 0.000 1.148 48 P CA 1.112 64.226 63.100 0.025 0.000 0.779 48 P CB 0.354 32.065 31.700 0.018 0.000 0.780 49 N N -0.393 118.176 118.700 -0.219 0.000 2.280 49 N HA 0.095 4.835 4.740 0.000 0.000 0.192 49 N C -0.152 175.237 175.510 -0.202 0.000 1.109 49 N CA 0.235 53.022 53.050 -0.438 0.000 0.855 49 N CB 1.101 38.840 38.487 -1.246 0.000 0.974 49 N HN 0.082 nan 8.380 nan 0.000 0.482 50 V N 2.476 122.395 119.914 0.007 0.000 2.483 50 V HA 0.184 4.304 4.120 0.000 0.000 0.297 50 V C 0.220 176.362 176.094 0.080 0.000 1.027 50 V CA -1.319 61.029 62.300 0.080 0.000 0.855 50 V CB 1.884 33.809 31.823 0.169 0.000 0.995 50 V HN 0.225 nan 8.190 nan 0.000 0.424 51 N N 4.403 123.142 118.700 0.065 0.000 2.327 51 N HA 0.272 5.012 4.740 0.000 0.000 0.257 51 N C 1.237 176.816 175.510 0.114 0.000 1.281 51 N CA 0.219 53.317 53.050 0.081 0.000 0.942 51 N CB 1.779 40.301 38.487 0.059 0.000 1.199 51 N HN 0.557 nan 8.380 nan 0.000 0.532 52 A N 0.331 123.250 122.820 0.164 0.000 1.972 52 A HA 0.004 4.324 4.320 0.000 0.000 0.219 52 A C 2.259 179.960 177.584 0.196 0.000 1.169 52 A CA 2.074 54.283 52.037 0.286 0.000 0.635 52 A CB -1.179 18.003 19.000 0.302 0.000 0.810 52 A HN 0.878 nan 8.150 nan 0.000 0.446 53 A N 0.452 123.341 122.820 0.116 0.000 1.825 53 A HA -0.028 4.292 4.320 0.000 0.000 0.214 53 A C 1.990 179.593 177.584 0.032 0.000 1.206 53 A CA 1.586 53.667 52.037 0.073 0.000 0.609 53 A CB -0.620 18.410 19.000 0.050 0.000 0.851 53 A HN 0.368 nan 8.150 nan 0.000 0.445 54 I N 0.100 120.688 120.570 0.030 0.000 2.118 54 I HA -0.260 3.910 4.170 0.000 0.000 0.241 54 I C 2.555 178.677 176.117 0.008 0.000 1.070 54 I CA 1.322 62.638 61.300 0.027 0.000 1.327 54 I CB -1.528 36.498 38.000 0.042 0.000 1.034 54 I HN 0.365 nan 8.210 nan 0.000 0.405 55 L N 0.614 121.812 121.223 -0.040 0.000 2.081 55 L HA -0.276 4.064 4.340 0.000 0.000 0.212 55 L C 2.657 179.345 176.870 -0.303 0.000 1.080 55 L CA 1.700 56.451 54.840 -0.149 0.000 0.754 55 L CB -0.328 41.602 42.059 -0.214 0.000 0.893 55 L HN 0.296 nan 8.230 nan 0.000 0.433 56 K N -0.525 119.661 120.400 -0.356 0.000 2.209 56 K HA -0.189 4.131 4.320 0.000 0.000 0.204 56 K C 2.043 178.645 176.600 0.003 0.000 1.048 56 K CA 1.015 57.131 56.287 -0.285 0.000 0.940 56 K CB 0.207 32.678 32.500 -0.048 0.000 0.729 56 K HN 0.188 nan 8.250 nan 0.000 0.451 57 K N 0.174 120.628 120.400 0.090 0.000 2.067 57 K HA -0.025 4.295 4.320 0.000 0.000 0.203 57 K C 2.099 178.970 176.600 0.452 0.000 1.048 57 K CA 0.860 57.333 56.287 0.311 0.000 0.954 57 K CB -0.376 32.233 32.500 0.182 0.000 0.737 57 K HN -0.003 nan 8.250 nan 0.000 0.444 58 V N 2.259 122.333 119.914 0.265 0.000 2.392 58 V HA -0.230 3.890 4.120 0.000 0.000 0.249 58 V C 2.334 178.569 176.094 0.236 0.000 1.059 58 V CA 1.595 64.046 62.300 0.252 0.000 1.051 58 V CB -0.490 31.407 31.823 0.123 0.000 0.658 58 V HN 0.209 nan 8.190 nan 0.000 0.455 59 I N -0.585 120.057 120.570 0.120 0.000 2.439 59 I HA -0.220 3.950 4.170 0.000 0.000 0.251 59 I C 2.571 178.765 176.117 0.128 0.000 1.139 59 I CA 1.341 62.691 61.300 0.083 0.000 1.438 59 I CB -0.309 37.680 38.000 -0.019 0.000 1.085 59 I HN 0.392 nan 8.210 nan 0.000 0.427 60 Q N 0.536 120.458 119.800 0.203 0.000 1.990 60 Q HA -0.262 4.078 4.340 0.000 0.000 0.200 60 Q C 2.231 178.348 176.000 0.194 0.000 0.980 60 Q CA 1.928 57.879 55.803 0.247 0.000 0.832 60 Q CB -0.276 28.705 28.738 0.405 0.000 0.897 60 Q HN 0.516 nan 8.270 nan 0.000 0.427 61 W N 0.823 122.111 121.300 -0.020 0.000 2.318 61 W HA -0.290 4.370 4.660 0.000 0.000 0.313 61 W C 2.268 178.795 176.519 0.014 0.000 1.221 61 W CA 1.775 59.011 57.345 -0.181 0.000 1.266 61 W CB -0.573 28.681 29.460 -0.342 0.000 1.150 61 W HN 0.298 nan 8.180 nan 0.000 0.496 62 C N -0.410 119.021 119.300 0.219 0.000 2.425 62 C HA -0.179 4.281 4.460 0.000 0.000 0.277 62 C C 2.590 177.497 174.990 -0.138 0.000 1.280 62 C CA 1.733 60.796 59.018 0.075 0.000 1.744 62 C CB -1.484 26.367 27.740 0.184 0.000 1.989 62 C HN 0.396 nan 8.230 nan 0.000 0.491 63 T N -0.532 113.953 114.554 -0.114 0.000 2.708 63 T HA -0.217 4.133 4.350 0.000 0.000 0.266 63 T C 1.652 176.155 174.700 -0.329 0.000 1.037 63 T CA 2.064 64.070 62.100 -0.155 0.000 1.146 63 T CB -0.530 68.297 68.868 -0.069 0.000 0.865 63 T HN 0.691 nan 8.240 nan 0.000 0.435 64 H N 1.145 119.824 119.070 -0.652 0.000 2.319 64 H HA -0.100 4.456 4.556 0.000 0.000 0.297 64 H C 1.033 175.729 175.328 -1.053 0.000 1.097 64 H CA 1.729 57.118 56.048 -1.098 0.000 1.285 64 H CB -0.314 28.213 29.762 -2.059 0.000 1.368 64 H HN 0.537 nan 8.280 nan 0.000 0.495 65 H N 0.293 118.880 119.070 -0.806 0.000 2.655 65 H HA 0.126 4.682 4.556 0.000 0.000 0.309 65 H C 1.541 176.600 175.328 -0.448 0.000 1.180 65 H CA -0.055 55.566 56.048 -0.711 0.000 1.087 65 H CB 0.261 29.472 29.762 -0.919 0.000 1.494 65 H HN 0.519 nan 8.280 nan 0.000 0.515 66 K N -0.400 119.817 120.400 -0.305 0.000 2.209 66 K HA -0.127 4.193 4.320 0.000 0.000 0.204 66 K C 0.243 176.757 176.600 -0.143 0.000 1.048 66 K CA 1.617 57.795 56.287 -0.183 0.000 0.940 66 K CB 0.259 32.658 32.500 -0.168 0.000 0.729 66 K HN 0.177 nan 8.250 nan 0.000 0.451 67 D N 0.904 121.200 120.400 -0.173 0.000 2.346 67 D HA 0.041 4.681 4.640 0.000 0.000 0.206 67 D C -0.150 176.084 176.300 -0.111 0.000 1.001 67 D CA 0.316 54.238 54.000 -0.131 0.000 0.871 67 D CB -0.012 40.701 40.800 -0.145 0.000 0.943 67 D HN 0.273 nan 8.370 nan 0.000 0.518 86 P HA 0.187 nan 4.420 nan 0.000 0.272 86 P C 0.843 178.285 177.300 0.237 0.000 1.230 86 P CA -0.499 62.739 63.100 0.229 0.000 0.788 86 P CB 0.912 32.792 31.700 0.302 0.000 0.949 87 V N 0.017 120.056 119.914 0.207 0.000 2.295 87 V HA -0.221 3.900 4.120 0.000 0.000 0.246 87 V C 1.879 178.092 176.094 0.198 0.000 1.049 87 V CA 1.703 64.106 62.300 0.171 0.000 1.024 87 V CB -1.328 30.577 31.823 0.137 0.000 0.648 87 V HN 0.720 nan 8.190 nan 0.000 0.447 88 W N 1.550 122.887 121.300 0.062 0.000 2.321 88 W HA -0.233 4.427 4.660 0.000 0.000 0.306 88 W C 2.018 178.575 176.519 0.063 0.000 1.217 88 W CA 2.163 59.496 57.345 -0.019 0.000 1.257 88 W CB -0.215 29.119 29.460 -0.210 0.000 1.145 88 W HN 0.362 nan 8.180 nan 0.000 0.509 89 D N -0.598 120.106 120.400 0.507 0.000 2.178 89 D HA -0.207 4.433 4.640 0.000 0.000 0.202 89 D C 2.112 178.590 176.300 0.297 0.000 0.974 89 D CA 1.545 55.862 54.000 0.528 0.000 0.841 89 D CB -0.614 40.571 40.800 0.642 0.000 0.953 89 D HN 0.374 nan 8.370 nan 0.000 0.478 90 Q N 0.035 119.948 119.800 0.189 0.000 2.079 90 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 90 Q C 2.089 178.100 176.000 0.018 0.000 0.974 90 Q CA 1.388 57.254 55.803 0.105 0.000 0.840 90 Q CB -0.122 28.668 28.738 0.087 0.000 0.898 90 Q HN 0.401 nan 8.270 nan 0.000 0.430 91 E N 0.812 120.987 120.200 -0.042 0.000 2.077 91 E HA -0.223 4.127 4.350 0.000 0.000 0.193 91 E C 1.655 178.133 176.600 -0.203 0.000 0.989 91 E CA 1.207 57.528 56.400 -0.131 0.000 0.800 91 E CB -0.922 28.674 29.700 -0.173 0.000 0.746 91 E HN 0.321 nan 8.360 nan 0.000 0.452 92 F N 1.418 121.081 119.950 -0.477 0.000 2.120 92 F HA -0.041 4.486 4.527 0.000 0.000 0.300 92 F C 1.601 177.284 175.800 -0.195 0.000 1.095 92 F CA 1.500 59.202 58.000 -0.498 0.000 1.249 92 F CB -0.006 38.575 39.000 -0.699 0.000 0.995 92 F HN 0.020 nan 8.300 nan 0.000 0.480 93 L N 0.589 121.733 121.223 -0.132 0.000 2.653 93 L HA 0.084 4.424 4.340 0.000 0.000 0.232 93 L C 0.616 177.406 176.870 -0.133 0.000 1.169 93 L CA -0.016 54.723 54.840 -0.169 0.000 0.951 93 L CB -0.550 41.524 42.059 0.025 0.000 1.181 93 L HN -0.158 nan 8.230 nan 0.000 0.460 94 K N 2.452 122.763 120.400 -0.148 0.000 2.278 94 K HA 0.222 4.542 4.320 0.000 0.000 0.237 94 K C -0.531 175.995 176.600 -0.123 0.000 1.229 94 K CA 0.029 56.254 56.287 -0.103 0.000 1.155 94 K CB -0.264 32.182 32.500 -0.090 0.000 1.590 94 K HN 0.102 nan 8.250 nan 0.000 0.290 95 V N -1.012 118.835 119.914 -0.113 0.000 3.158 95 V HA 0.516 4.636 4.120 0.000 0.000 0.311 95 V C -0.455 175.606 176.094 -0.055 0.000 1.181 95 V CA -1.366 60.872 62.300 -0.104 0.000 1.054 95 V CB 1.661 33.394 31.823 -0.149 0.000 1.085 95 V HN 0.430 nan 8.190 nan 0.000 0.446 96 D N 0.558 120.932 120.400 -0.043 0.000 2.368 96 D HA 0.105 4.745 4.640 0.000 0.000 0.240 96 D C 0.935 177.244 176.300 0.014 0.000 1.169 96 D CA 0.026 54.015 54.000 -0.019 0.000 0.906 96 D CB 0.778 41.564 40.800 -0.023 0.000 1.187 96 D HN 0.697 nan 8.370 nan 0.000 0.435 97 Q N 1.067 120.891 119.800 0.039 0.000 2.173 97 Q HA -0.164 4.176 4.340 0.000 0.000 0.208 97 Q C 2.030 178.099 176.000 0.116 0.000 0.989 97 Q CA 1.840 57.710 55.803 0.112 0.000 0.872 97 Q CB -0.412 28.404 28.738 0.130 0.000 0.909 97 Q HN 0.803 nan 8.270 nan 0.000 0.420 98 G N 0.358 109.182 108.800 0.040 0.000 2.433 98 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 98 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 98 G C 1.394 176.332 174.900 0.064 0.000 1.186 98 G CA 1.312 46.416 45.100 0.008 0.000 0.779 98 G HN 0.273 nan 8.290 nan 0.000 0.543 99 T N 1.244 115.815 114.554 0.029 0.000 2.684 99 T HA -0.162 4.188 4.350 0.000 0.000 0.267 99 T C 2.249 176.972 174.700 0.038 0.000 1.036 99 T CA 1.292 63.402 62.100 0.016 0.000 1.148 99 T CB -0.297 68.548 68.868 -0.039 0.000 0.863 99 T HN 0.102 nan 8.240 nan 0.000 0.436 100 L N 0.631 121.882 121.223 0.047 0.000 2.042 100 L HA 0.023 4.363 4.340 0.000 0.000 0.210 100 L C 1.985 178.912 176.870 0.095 0.000 1.076 100 L CA 1.587 56.455 54.840 0.046 0.000 0.749 100 L CB -0.914 41.185 42.059 0.066 0.000 0.893 100 L HN 0.256 nan 8.230 nan 0.000 0.432 101 F N 0.114 120.053 119.950 -0.018 0.000 2.234 101 F HA -0.136 4.391 4.527 0.000 0.000 0.299 101 F C 2.270 178.053 175.800 -0.030 0.000 1.087 101 F CA 1.383 59.366 58.000 -0.028 0.000 1.340 101 F CB -0.092 38.900 39.000 -0.014 0.000 1.031 101 F HN 0.178 nan 8.300 nan 0.000 0.500 102 E N 0.398 120.769 120.200 0.285 0.000 2.112 102 E HA -0.106 4.244 4.350 0.000 0.000 0.190 102 E C 2.493 179.133 176.600 0.067 0.000 0.979 102 E CA 0.922 57.430 56.400 0.181 0.000 0.814 102 E CB -0.605 29.165 29.700 0.116 0.000 0.762 102 E HN 0.442 nan 8.360 nan 0.000 0.460 103 L N 0.588 121.829 121.223 0.030 0.000 2.056 103 L HA -0.095 4.245 4.340 0.000 0.000 0.207 103 L C 2.523 179.364 176.870 -0.048 0.000 1.078 103 L CA 0.771 55.608 54.840 -0.004 0.000 0.749 103 L CB -0.333 41.714 42.059 -0.020 0.000 0.901 103 L HN 0.080 nan 8.230 nan 0.000 0.433 104 I N -0.290 120.225 120.570 -0.091 0.000 2.264 104 I HA -0.327 3.843 4.170 0.000 0.000 0.248 104 I C 2.407 178.441 176.117 -0.138 0.000 1.111 104 I CA 1.362 62.574 61.300 -0.146 0.000 1.382 104 I CB -0.199 37.667 38.000 -0.222 0.000 1.060 104 I HN 0.264 nan 8.210 nan 0.000 0.418 105 L N 0.344 121.486 121.223 -0.135 0.000 2.027 105 L HA -0.167 4.173 4.340 0.000 0.000 0.206 105 L C 2.917 179.805 176.870 0.029 0.000 1.074 105 L CA 1.304 56.096 54.840 -0.080 0.000 0.745 105 L CB -0.778 41.248 42.059 -0.055 0.000 0.898 105 L HN 0.219 nan 8.230 nan 0.000 0.433 106 A N 0.366 123.218 122.820 0.053 0.000 1.851 106 A HA -0.260 4.060 4.320 0.000 0.000 0.216 106 A C 2.553 180.192 177.584 0.092 0.000 1.195 106 A CA 2.133 54.247 52.037 0.128 0.000 0.622 106 A CB -1.039 18.018 19.000 0.095 0.000 0.831 106 A HN 0.407 nan 8.150 nan 0.000 0.444 107 A N 0.080 122.904 122.820 0.007 0.000 1.927 107 A HA -0.326 3.994 4.320 0.000 0.000 0.220 107 A C 1.993 179.556 177.584 -0.035 0.000 1.185 107 A CA 2.656 54.665 52.037 -0.046 0.000 0.639 107 A CB -0.952 17.975 19.000 -0.121 0.000 0.820 107 A HN 0.682 nan 8.150 nan 0.000 0.451 108 N N -1.715 116.973 118.700 -0.021 0.000 2.106 108 N HA -0.198 4.542 4.740 0.000 0.000 0.188 108 N C 1.658 177.194 175.510 0.043 0.000 1.029 108 N CA 1.978 55.021 53.050 -0.011 0.000 0.848 108 N CB -0.476 37.994 38.487 -0.028 0.000 1.007 108 N HN 0.535 nan 8.380 nan 0.000 0.423 109 Y N 1.111 121.387 120.300 -0.040 0.000 2.097 109 Y HA -0.047 4.503 4.550 0.000 0.000 0.282 109 Y C 1.707 177.600 175.900 -0.012 0.000 1.152 109 Y CA 1.608 59.695 58.100 -0.021 0.000 1.136 109 Y CB -0.604 37.848 38.460 -0.012 0.000 0.975 109 Y HN 0.120 nan 8.280 nan 0.000 0.498 110 L N 0.593 121.657 121.223 -0.266 0.000 2.551 110 L HA -0.056 4.284 4.340 0.000 0.000 0.228 110 L C 0.275 177.037 176.870 -0.180 0.000 1.153 110 L CA 1.165 55.801 54.840 -0.341 0.000 0.851 110 L CB -0.955 41.007 42.059 -0.161 0.000 0.959 110 L HN 0.264 nan 8.230 nan 0.000 0.451 111 D N 1.360 121.692 120.400 -0.112 0.000 3.082 111 D HA -0.230 4.410 4.640 0.000 0.000 0.234 111 D C -0.412 175.856 176.300 -0.053 0.000 1.159 111 D CA 0.516 54.473 54.000 -0.071 0.000 0.875 111 D CB -0.816 39.941 40.800 -0.070 0.000 0.946 111 D HN 0.294 nan 8.370 nan 0.000 0.411 112 I N 2.402 122.944 120.570 -0.047 0.000 2.621 112 I HA 0.132 4.302 4.170 0.000 0.000 0.276 112 I C 1.385 177.475 176.117 -0.045 0.000 1.118 112 I CA -0.971 60.317 61.300 -0.021 0.000 1.159 112 I CB 1.186 39.183 38.000 -0.005 0.000 1.357 112 I HN 0.048 nan 8.210 nan 0.000 0.513 113 K N 4.156 124.542 120.400 -0.024 0.000 2.077 113 K HA -0.207 4.113 4.320 0.000 0.000 0.213 113 K C 1.846 178.425 176.600 -0.036 0.000 1.051 113 K CA 2.416 58.686 56.287 -0.028 0.000 0.929 113 K CB -0.507 31.990 32.500 -0.006 0.000 0.715 113 K HN 0.627 nan 8.250 nan 0.000 0.451 114 G N 0.961 109.780 108.800 0.031 0.000 2.514 114 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 114 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 114 G C 1.367 176.157 174.900 -0.183 0.000 1.198 114 G CA 0.987 46.161 45.100 0.124 0.000 0.780 114 G HN 0.359 nan 8.290 nan 0.000 0.565 115 L N 0.373 121.200 121.223 -0.660 0.000 2.395 115 L HA 0.291 4.631 4.340 0.000 0.000 0.218 115 L C 2.418 178.958 176.870 -0.551 0.000 1.130 115 L CA 0.928 55.011 54.840 -1.262 0.000 0.826 115 L CB -0.445 40.778 42.059 -1.393 0.000 0.941 115 L HN 0.273 nan 8.230 nan 0.000 0.451 116 L N -0.152 120.889 121.223 -0.303 0.000 2.156 116 L HA -0.201 4.139 4.340 0.000 0.000 0.208 116 L C 2.067 178.847 176.870 -0.151 0.000 1.095 116 L CA 1.455 56.182 54.840 -0.188 0.000 0.770 116 L CB 0.007 41.992 42.059 -0.124 0.000 0.914 116 L HN 0.304 nan 8.230 nan 0.000 0.439 117 D N -0.500 119.820 120.400 -0.133 0.000 2.077 117 D HA -0.189 4.451 4.640 0.000 0.000 0.196 117 D C 2.110 178.374 176.300 -0.059 0.000 0.986 117 D CA 2.064 56.021 54.000 -0.072 0.000 0.829 117 D CB 0.038 40.819 40.800 -0.032 0.000 0.983 117 D HN 0.194 nan 8.370 nan 0.000 0.453 118 V N -0.488 119.385 119.914 -0.067 0.000 2.407 118 V HA -0.205 3.915 4.120 0.000 0.000 0.248 118 V C 2.507 178.587 176.094 -0.023 0.000 1.055 118 V CA 2.284 64.582 62.300 -0.002 0.000 1.049 118 V CB -2.057 29.810 31.823 0.074 0.000 0.662 118 V HN 0.425 nan 8.190 nan 0.000 0.455 119 T N -2.570 111.927 114.554 -0.095 0.000 2.821 119 T HA -0.205 4.145 4.350 0.000 0.000 0.267 119 T C 1.895 176.560 174.700 -0.059 0.000 1.046 119 T CA 1.759 63.815 62.100 -0.073 0.000 1.139 119 T CB -1.181 67.617 68.868 -0.116 0.000 0.871 119 T HN 0.522 nan 8.240 nan 0.000 0.454 120 C N 1.420 120.676 119.300 -0.073 0.000 2.450 120 C HA 0.160 4.620 4.460 0.000 0.000 0.279 120 C C 2.872 177.843 174.990 -0.032 0.000 1.335 120 C CA 0.337 59.315 59.018 -0.068 0.000 1.749 120 C CB -0.783 26.913 27.740 -0.073 0.000 1.963 120 C HN 0.607 nan 8.230 nan 0.000 0.501 121 K N 0.034 120.427 120.400 -0.011 0.000 2.217 121 K HA -0.081 4.239 4.320 0.000 0.000 0.202 121 K C 1.953 178.573 176.600 0.033 0.000 1.051 121 K CA 1.305 57.601 56.287 0.014 0.000 0.952 121 K CB -0.275 32.241 32.500 0.027 0.000 0.736 121 K HN 0.427 nan 8.250 nan 0.000 0.453 122 T N 0.975 115.550 114.554 0.035 0.000 2.777 122 T HA -0.082 4.268 4.350 0.000 0.000 0.266 122 T C 1.960 176.705 174.700 0.075 0.000 1.040 122 T CA 0.973 63.106 62.100 0.055 0.000 1.141 122 T CB -0.034 68.866 68.868 0.054 0.000 0.868 122 T HN -0.063 nan 8.240 nan 0.000 0.444 123 V N 1.661 121.609 119.914 0.057 0.000 2.427 123 V HA -0.124 3.996 4.120 0.000 0.000 0.248 123 V C 2.837 178.998 176.094 0.113 0.000 1.051 123 V CA 1.560 63.917 62.300 0.096 0.000 1.048 123 V CB -1.144 30.642 31.823 -0.062 0.000 0.666 123 V HN 0.500 nan 8.190 nan 0.000 0.456 124 A N 0.472 123.322 122.820 0.051 0.000 1.877 124 A HA -0.268 4.052 4.320 0.000 0.000 0.216 124 A C 2.047 179.674 177.584 0.072 0.000 1.186 124 A CA 2.237 54.305 52.037 0.051 0.000 0.620 124 A CB -0.878 18.137 19.000 0.025 0.000 0.822 124 A HN 0.675 nan 8.150 nan 0.000 0.443 125 N N -0.775 117.965 118.700 0.067 0.000 2.289 125 N HA -0.111 4.629 4.740 0.000 0.000 0.184 125 N C 1.742 177.296 175.510 0.074 0.000 1.016 125 N CA 1.394 54.481 53.050 0.062 0.000 0.872 125 N CB -0.236 38.284 38.487 0.056 0.000 0.973 125 N HN 0.512 nan 8.380 nan 0.000 0.433 126 M N 0.165 119.834 119.600 0.115 0.000 2.254 126 M HA -0.027 4.453 4.480 0.000 0.000 0.265 126 M C 1.835 178.203 176.300 0.113 0.000 1.066 126 M CA 1.034 56.402 55.300 0.114 0.000 1.123 126 M CB -0.018 32.704 32.600 0.204 0.000 1.388 126 M HN 0.146 nan 8.290 nan 0.000 0.425 127 I N 0.004 120.680 120.570 0.177 0.000 2.286 127 I HA -0.173 3.997 4.170 0.000 0.000 0.245 127 I C 0.711 176.876 176.117 0.079 0.000 1.104 127 I CA 0.731 62.129 61.300 0.163 0.000 1.397 127 I CB -0.268 37.834 38.000 0.171 0.000 1.072 127 I HN 0.190 nan 8.210 nan 0.000 0.417 128 K N 1.298 121.735 120.400 0.062 0.000 2.524 128 K HA 0.080 4.400 4.320 0.000 0.000 0.279 128 K C 1.042 177.655 176.600 0.021 0.000 0.993 128 K CA 0.784 57.092 56.287 0.035 0.000 1.030 128 K CB 0.211 32.729 32.500 0.031 0.000 0.891 128 K HN 0.460 nan 8.250 nan 0.000 0.488 129 G N 2.716 111.522 108.800 0.010 0.000 2.812 129 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 129 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 129 G C -0.163 174.735 174.900 -0.004 0.000 1.275 129 G CA -0.080 45.020 45.100 0.000 0.000 0.769 129 G HN 0.553 nan 8.290 nan 0.000 0.527 130 K N 2.282 122.681 120.400 -0.002 0.000 2.380 130 K HA 0.447 4.767 4.320 0.000 0.000 0.267 130 K C 1.013 177.614 176.600 0.002 0.000 0.990 130 K CA 0.668 56.950 56.287 -0.009 0.000 0.946 130 K CB 0.505 32.992 32.500 -0.020 0.000 0.937 130 K HN 0.603 nan 8.250 nan 0.000 0.491 131 T N -1.041 113.511 114.554 -0.003 0.000 2.881 131 T HA 0.183 4.533 4.350 0.000 0.000 0.278 131 T C -1.961 172.750 174.700 0.019 0.000 0.982 131 T CA -2.006 60.096 62.100 0.002 0.000 0.989 131 T CB 1.226 70.090 68.868 -0.007 0.000 1.058 131 T HN 0.213 nan 8.240 nan 0.000 0.529 132 P HA -0.148 nan 4.420 nan 0.000 0.217 132 P C 1.467 178.803 177.300 0.059 0.000 1.151 132 P CA 1.161 64.296 63.100 0.058 0.000 0.849 132 P CB 0.114 31.848 31.700 0.058 0.000 0.787 133 E N 0.403 120.624 120.200 0.036 0.000 2.028 133 E HA -0.198 4.152 4.350 0.000 0.000 0.191 133 E C 1.790 178.397 176.600 0.011 0.000 0.988 133 E CA 1.517 57.934 56.400 0.028 0.000 0.799 133 E CB -0.834 28.875 29.700 0.015 0.000 0.755 133 E HN 0.264 nan 8.360 nan 0.000 0.447 134 E N -0.183 120.015 120.200 -0.004 0.000 2.267 134 E HA -0.151 4.199 4.350 0.000 0.000 0.197 134 E C 2.072 178.640 176.600 -0.053 0.000 0.998 134 E CA 0.964 57.345 56.400 -0.032 0.000 0.830 134 E CB -0.116 29.563 29.700 -0.035 0.000 0.751 134 E HN 0.417 nan 8.360 nan 0.000 0.491 135 I N 0.473 121.040 120.570 -0.006 0.000 2.400 135 I HA -0.155 4.015 4.170 0.000 0.000 0.248 135 I C 2.373 178.522 176.117 0.053 0.000 1.109 135 I CA 0.551 61.863 61.300 0.019 0.000 1.425 135 I CB -0.105 37.974 38.000 0.131 0.000 1.094 135 I HN -0.002 nan 8.210 nan 0.000 0.425 136 R N 1.262 121.802 120.500 0.067 0.000 2.081 136 R HA -0.162 4.178 4.340 0.000 0.000 0.235 136 R C 2.216 178.535 176.300 0.031 0.000 1.131 136 R CA 1.291 57.436 56.100 0.075 0.000 0.960 136 R CB -0.336 30.004 30.300 0.066 0.000 0.856 136 R HN 0.380 nan 8.270 nan 0.000 0.436 137 K N 0.280 120.673 120.400 -0.011 0.000 1.977 137 K HA -0.174 4.146 4.320 0.000 0.000 0.218 137 K C 2.411 178.962 176.600 -0.081 0.000 1.051 137 K CA 2.259 58.522 56.287 -0.039 0.000 0.953 137 K CB -0.840 31.629 32.500 -0.052 0.000 0.727 137 K HN 0.324 nan 8.250 nan 0.000 0.445 138 T N 0.658 115.105 114.554 -0.178 0.000 2.505 138 T HA -0.247 4.103 4.350 0.000 0.000 0.259 138 T C 1.809 176.351 174.700 -0.263 0.000 1.158 138 T CA 1.799 63.702 62.100 -0.328 0.000 1.190 138 T CB -1.111 67.366 68.868 -0.652 0.000 0.864 138 T HN 0.238 nan 8.240 nan 0.000 0.413 139 F N 2.373 122.333 119.950 0.017 0.000 2.771 139 F HA 0.248 4.775 4.527 0.000 0.000 0.299 139 F C 1.023 176.833 175.800 0.016 0.000 1.177 139 F CA 0.023 58.040 58.000 0.029 0.000 1.450 139 F CB -1.079 37.949 39.000 0.046 0.000 1.114 139 F HN 0.259 nan 8.300 nan 0.000 0.587 140 N N 1.917 120.687 118.700 0.117 0.000 2.498 140 N HA -0.197 4.543 4.740 0.000 0.000 0.297 140 N C -1.445 174.119 175.510 0.090 0.000 1.338 140 N CA 0.270 53.362 53.050 0.069 0.000 0.681 140 N CB -0.561 37.947 38.487 0.035 0.000 0.952 140 N HN 0.071 nan 8.380 nan 0.000 0.524 141 I N 1.782 122.400 120.570 0.080 0.000 2.582 141 I HA 0.263 4.433 4.170 0.000 0.000 0.292 141 I C 0.685 176.822 176.117 0.033 0.000 1.066 141 I CA -0.713 60.626 61.300 0.065 0.000 1.053 141 I CB 1.617 39.670 38.000 0.088 0.000 1.241 141 I HN 0.463 nan 8.210 nan 0.000 0.421 142 K N 4.449 124.854 120.400 0.008 0.000 2.326 142 K HA 0.073 4.393 4.320 0.000 0.000 0.275 142 K C 0.341 176.927 176.600 -0.023 0.000 1.018 142 K CA -0.209 56.074 56.287 -0.006 0.000 0.962 142 K CB 0.645 33.133 32.500 -0.019 0.000 0.953 142 K HN 0.521 nan 8.250 nan 0.000 0.475 143 N N 4.408 123.106 118.700 -0.003 0.000 2.663 143 N HA -0.019 4.721 4.740 0.000 0.000 0.250 143 N C -0.477 175.002 175.510 -0.052 0.000 1.129 143 N CA -0.041 53.014 53.050 0.007 0.000 0.995 143 N CB 0.473 39.011 38.487 0.086 0.000 1.324 143 N HN 0.566 nan 8.380 nan 0.000 0.512 144 D N 2.021 122.297 120.400 -0.206 0.000 2.384 144 D HA -0.105 4.535 4.640 0.000 0.000 0.222 144 D C 0.289 176.490 176.300 -0.164 0.000 0.976 144 D CA 0.708 54.578 54.000 -0.217 0.000 0.915 144 D CB 0.154 40.766 40.800 -0.313 0.000 0.896 144 D HN 0.479 nan 8.370 nan 0.000 0.523 145 F N 0.688 120.647 119.950 0.014 0.000 2.403 145 F HA 0.120 4.647 4.527 0.000 0.000 0.320 145 F C 1.455 177.262 175.800 0.010 0.000 1.176 145 F CA -0.214 57.794 58.000 0.012 0.000 1.206 145 F CB 0.797 39.805 39.000 0.014 0.000 1.235 145 F HN -0.387 nan 8.300 nan 0.000 0.565 146 T N 0.662 115.380 114.554 0.274 0.000 2.895 146 T HA 0.133 4.483 4.350 0.000 0.000 0.283 146 T C 0.784 175.537 174.700 0.088 0.000 1.014 146 T CA -0.648 61.532 62.100 0.132 0.000 1.037 146 T CB 1.552 70.480 68.868 0.099 0.000 1.006 146 T HN 0.572 nan 8.240 nan 0.000 0.468 147 E N 0.816 121.047 120.200 0.051 0.000 2.331 147 E HA -0.179 4.171 4.350 0.000 0.000 0.199 147 E C 1.684 178.280 176.600 -0.007 0.000 1.008 147 E CA 0.824 57.235 56.400 0.017 0.000 0.843 147 E CB 0.237 29.946 29.700 0.015 0.000 0.761 147 E HN 0.669 nan 8.360 nan 0.000 0.507 148 E N 0.694 120.897 120.200 0.005 0.000 2.190 148 E HA -0.117 4.233 4.350 0.000 0.000 0.191 148 E C 1.534 178.118 176.600 -0.026 0.000 0.978 148 E CA 0.339 56.736 56.400 -0.007 0.000 0.839 148 E CB 0.296 30.001 29.700 0.009 0.000 0.787 148 E HN 0.255 nan 8.360 nan 0.000 0.473 149 E N 0.625 120.814 120.200 -0.019 0.000 2.072 149 E HA -0.145 4.205 4.350 0.000 0.000 0.190 149 E C 1.759 178.203 176.600 -0.260 0.000 0.982 149 E CA 0.864 57.228 56.400 -0.060 0.000 0.803 149 E CB 0.049 29.808 29.700 0.098 0.000 0.755 149 E HN 0.296 nan 8.360 nan 0.000 0.453 150 E N 0.589 120.602 120.200 -0.311 0.000 2.338 150 E HA -0.113 4.237 4.350 0.000 0.000 0.197 150 E C 1.867 178.340 176.600 -0.213 0.000 1.007 150 E CA 0.556 56.718 56.400 -0.397 0.000 0.849 150 E CB 0.029 29.577 29.700 -0.253 0.000 0.774 150 E HN 0.200 nan 8.360 nan 0.000 0.506 151 A N 1.123 123.863 122.820 -0.133 0.000 1.898 151 A HA -0.192 4.128 4.320 0.000 0.000 0.214 151 A C 2.111 179.651 177.584 -0.074 0.000 1.183 151 A CA 1.103 53.092 52.037 -0.080 0.000 0.622 151 A CB -0.253 18.718 19.000 -0.047 0.000 0.824 151 A HN 0.161 nan 8.150 nan 0.000 0.444 152 Q N -0.138 119.615 119.800 -0.079 0.000 2.020 152 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 152 Q C 1.968 177.930 176.000 -0.063 0.000 0.974 152 Q CA 1.833 57.605 55.803 -0.051 0.000 0.829 152 Q CB -0.208 28.511 28.738 -0.032 0.000 0.894 152 Q HN 0.356 nan 8.270 nan 0.000 0.433 153 V N 1.458 121.294 119.914 -0.130 0.000 2.278 153 V HA -0.349 3.771 4.120 0.000 0.000 0.251 153 V C 2.524 178.568 176.094 -0.084 0.000 1.062 153 V CA 2.424 64.647 62.300 -0.128 0.000 1.038 153 V CB -0.836 30.812 31.823 -0.293 0.000 0.646 153 V HN 0.425 nan 8.190 nan 0.000 0.447 154 R N 0.169 120.606 120.500 -0.104 0.000 2.081 154 R HA -0.212 4.128 4.340 0.000 0.000 0.235 154 R C 2.448 178.726 176.300 -0.036 0.000 1.131 154 R CA 2.052 58.108 56.100 -0.074 0.000 0.960 154 R CB -0.253 30.001 30.300 -0.076 0.000 0.856 154 R HN 0.512 nan 8.270 nan 0.000 0.436 155 K N 0.676 121.064 120.400 -0.020 0.000 2.026 155 K HA -0.156 4.164 4.320 0.000 0.000 0.208 155 K C 1.575 178.212 176.600 0.062 0.000 1.048 155 K CA 1.896 58.192 56.287 0.014 0.000 0.929 155 K CB 0.032 32.539 32.500 0.010 0.000 0.713 155 K HN 0.300 nan 8.250 nan 0.000 0.439 156 E N 0.089 120.329 120.200 0.067 0.000 2.401 156 E HA -0.109 4.241 4.350 0.000 0.000 0.199 156 E C 0.484 177.232 176.600 0.246 0.000 1.023 156 E CA 0.504 56.988 56.400 0.141 0.000 0.859 156 E CB 0.086 29.846 29.700 0.100 0.000 0.780 156 E HN 0.315 nan 8.360 nan 0.000 0.523 157 N N 0.142 118.902 118.700 0.099 0.000 2.235 157 N HA 0.051 4.791 4.740 0.000 0.000 0.231 157 N C 0.768 176.118 175.510 -0.268 0.000 1.177 157 N CA 0.065 53.073 53.050 -0.070 0.000 0.874 157 N CB 0.661 39.085 38.487 -0.105 0.000 1.097 157 N HN 0.209 nan 8.380 nan 0.000 0.518 158 Q N 0.249 120.004 119.800 -0.076 0.000 2.046 158 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 158 Q C 1.702 177.621 176.000 -0.134 0.000 0.975 158 Q CA 1.188 56.941 55.803 -0.083 0.000 0.836 158 Q CB -0.264 28.485 28.738 0.019 0.000 0.896 158 Q HN 0.591 nan 8.270 nan 0.000 0.428 159 W N 0.676 121.972 121.300 -0.006 0.000 2.401 159 W HA -0.150 4.510 4.660 0.000 0.000 0.264 159 W C 0.869 177.387 176.519 -0.002 0.000 1.209 159 W CA -0.065 57.277 57.345 -0.004 0.000 1.170 159 W CB -1.074 28.384 29.460 -0.003 0.000 1.134 159 W HN 0.150 nan 8.180 nan 0.000 0.587 160 C N 0.000 118.701 119.300 -0.999 0.000 2.653 160 C HA 0.000 4.460 4.460 0.000 0.000 0.325 160 C CA 0.000 58.434 59.018 -0.974 0.000 1.963 160 C CB 0.000 26.886 27.740 -1.424 0.000 2.134 160 C HN 0.000 nan 8.230 nan 0.000 0.568