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 122l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDSAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.771 176.300 -0.882 0.000 1.140 1 M CA 0.000 54.786 55.300 -0.857 0.000 0.988 1 M CB 0.000 31.727 32.600 -1.454 0.000 1.302 2 N N 1.679 119.949 118.700 -0.716 0.000 3.039 2 N HA 0.476 5.215 4.740 -0.001 0.000 0.257 2 N C -0.105 175.234 175.510 -0.285 0.000 1.497 2 N CA -0.659 52.181 53.050 -0.350 0.000 0.861 2 N CB 0.259 38.703 38.487 -0.071 0.000 1.479 2 N HN 0.633 nan 8.380 nan 0.000 0.547 3 I N -0.353 120.157 120.570 -0.100 0.000 2.248 3 I HA -0.051 4.119 4.170 -0.001 0.000 0.248 3 I C 1.104 177.044 176.117 -0.295 0.000 1.107 3 I CA 1.463 62.646 61.300 -0.195 0.000 1.373 3 I CB -0.504 37.355 38.000 -0.235 0.000 1.055 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.930 120.802 119.950 -0.129 0.000 2.084 4 F HA -0.159 4.368 4.527 -0.001 0.000 0.296 4 F C 2.516 178.350 175.800 0.057 0.000 1.111 4 F CA 1.879 59.857 58.000 -0.037 0.000 1.224 4 F CB -0.805 38.152 39.000 -0.072 0.000 0.991 4 F HN 0.092 nan 8.300 nan 0.000 0.471 5 E N -0.121 120.135 120.200 0.093 0.000 2.077 5 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 5 E C 2.206 178.737 176.600 -0.115 0.000 0.989 5 E CA 1.350 57.732 56.400 -0.030 0.000 0.800 5 E CB -0.300 29.312 29.700 -0.147 0.000 0.746 5 E HN 0.418 nan 8.360 nan 0.000 0.452 6 M N 0.732 120.176 119.600 -0.261 0.000 2.065 6 M HA -0.206 4.274 4.480 -0.001 0.000 0.259 6 M C 2.192 178.389 176.300 -0.172 0.000 1.071 6 M CA 1.601 56.662 55.300 -0.399 0.000 1.109 6 M CB -0.069 32.249 32.600 -0.469 0.000 1.313 6 M HN 0.124 nan 8.290 nan 0.000 0.408 7 L N -0.282 120.868 121.223 -0.122 0.000 2.131 7 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 7 L C 2.592 179.405 176.870 -0.095 0.000 1.092 7 L CA 1.128 55.897 54.840 -0.118 0.000 0.759 7 L CB -0.580 41.342 42.059 -0.228 0.000 0.903 7 L HN 0.358 nan 8.230 nan 0.000 0.435 8 R N 0.721 121.198 120.500 -0.037 0.000 2.115 8 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 8 R C 2.026 178.293 176.300 -0.055 0.000 1.111 8 R CA 1.479 57.507 56.100 -0.120 0.000 0.976 8 R CB -0.375 29.897 30.300 -0.046 0.000 0.870 8 R HN 0.272 nan 8.270 nan 0.000 0.445 9 I N 0.423 121.000 120.570 0.012 0.000 2.286 9 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 9 I C 1.360 177.526 176.117 0.081 0.000 1.104 9 I CA 1.399 62.740 61.300 0.068 0.000 1.397 9 I CB -0.233 37.871 38.000 0.174 0.000 1.072 9 I HN 0.194 nan 8.210 nan 0.000 0.417 10 D N 0.411 120.880 120.400 0.114 0.000 2.149 10 D HA -0.127 4.513 4.640 -0.001 0.000 0.201 10 D C 2.056 178.402 176.300 0.077 0.000 0.972 10 D CA 1.076 55.148 54.000 0.121 0.000 0.835 10 D CB -0.031 40.873 40.800 0.174 0.000 0.966 10 D HN 0.347 nan 8.370 nan 0.000 0.476 11 E N 0.003 120.222 120.200 0.033 0.000 2.307 11 E HA 0.225 4.574 4.350 -0.001 0.000 0.195 11 E C 1.373 177.978 176.600 0.008 0.000 0.975 11 E CA 0.488 56.921 56.400 0.055 0.000 0.878 11 E CB 0.744 30.479 29.700 0.058 0.000 0.845 11 E HN 0.183 nan 8.360 nan 0.000 0.488 12 G N 1.647 110.419 108.800 -0.047 0.000 2.741 12 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.222 12 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.222 12 G C -0.942 173.897 174.900 -0.102 0.000 1.364 12 G CA -0.118 44.936 45.100 -0.077 0.000 0.866 12 G HN 0.189 nan 8.290 nan 0.000 0.555 13 L N -0.317 120.843 121.223 -0.106 0.000 2.438 13 L HA 0.906 5.246 4.340 -0.001 0.000 0.270 13 L C -0.153 176.661 176.870 -0.093 0.000 0.972 13 L CA -0.674 54.115 54.840 -0.085 0.000 0.831 13 L CB 1.851 43.865 42.059 -0.075 0.000 1.273 13 L HN 0.832 nan 8.230 nan 0.000 0.405 14 R N 5.252 125.720 120.500 -0.054 0.000 2.574 14 R HA 0.482 4.822 4.340 -0.001 0.000 0.288 14 R C -0.133 176.210 176.300 0.071 0.000 1.004 14 R CA -0.681 55.385 56.100 -0.057 0.000 0.895 14 R CB 1.879 32.011 30.300 -0.281 0.000 1.191 14 R HN 0.728 nan 8.270 nan 0.000 0.444 15 L N 1.644 122.898 121.223 0.051 0.000 2.592 15 L HA 0.222 4.561 4.340 -0.001 0.000 0.227 15 L C 0.084 177.005 176.870 0.085 0.000 1.127 15 L CA 0.716 55.595 54.840 0.065 0.000 0.884 15 L CB -0.082 41.997 42.059 0.034 0.000 1.065 15 L HN 0.332 nan 8.230 nan 0.000 0.457 16 K N 0.332 120.803 120.400 0.118 0.000 2.385 16 K HA 0.493 4.812 4.320 -0.001 0.000 0.248 16 K C -0.422 176.304 176.600 0.210 0.000 0.955 16 K CA -0.951 55.410 56.287 0.124 0.000 0.816 16 K CB 2.793 35.349 32.500 0.092 0.000 1.250 16 K HN -0.130 nan 8.250 nan 0.000 0.434 17 I N 3.164 123.826 120.570 0.153 0.000 2.919 17 I HA -0.152 4.017 4.170 -0.001 0.000 0.303 17 I C -0.246 176.036 176.117 0.273 0.000 1.221 17 I CA 0.632 62.027 61.300 0.158 0.000 1.444 17 I CB -0.297 37.731 38.000 0.047 0.000 1.331 17 I HN 0.549 nan 8.210 nan 0.000 0.572 18 Y N 4.340 124.746 120.300 0.177 0.000 2.644 18 Y HA 0.631 5.180 4.550 -0.001 0.000 0.338 18 Y C -1.148 174.855 175.900 0.172 0.000 1.119 18 Y CA -1.648 56.545 58.100 0.156 0.000 1.060 18 Y CB 0.883 39.398 38.460 0.091 0.000 1.294 18 Y HN 0.250 nan 8.280 nan 0.000 0.472 19 K N 2.308 122.793 120.400 0.142 0.000 2.183 19 K HA 0.206 4.525 4.320 -0.001 0.000 0.274 19 K C -0.792 175.840 176.600 0.054 0.000 1.009 19 K CA -0.774 55.480 56.287 -0.056 0.000 0.888 19 K CB 1.107 33.543 32.500 -0.107 0.000 1.078 19 K HN 0.867 nan 8.250 nan 0.000 0.459 20 D N 0.717 121.082 120.400 -0.058 0.000 2.398 20 D HA -0.082 4.557 4.640 -0.001 0.000 0.264 20 D C 1.166 177.486 176.300 0.033 0.000 1.263 20 D CA -0.122 53.924 54.000 0.077 0.000 1.037 20 D CB 0.010 40.850 40.800 0.066 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -3.062 111.524 114.554 0.053 0.000 2.929 21 T HA -0.136 4.213 4.350 -0.001 0.000 0.271 21 T C 1.063 175.720 174.700 -0.073 0.000 1.085 21 T CA 0.924 63.028 62.100 0.007 0.000 1.125 21 T CB -0.241 68.648 68.868 0.034 0.000 0.874 21 T HN 0.406 nan 8.240 nan 0.000 0.494 22 E N 0.883 120.991 120.200 -0.153 0.000 2.479 22 E HA 0.247 4.596 4.350 -0.001 0.000 0.193 22 E C 1.601 177.848 176.600 -0.589 0.000 1.049 22 E CA 0.543 56.731 56.400 -0.354 0.000 0.870 22 E CB 0.133 29.580 29.700 -0.423 0.000 0.944 22 E HN 0.745 nan 8.360 nan 0.000 0.492 23 G N 1.210 109.763 108.800 -0.412 0.000 2.141 23 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.242 23 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.242 23 G C -0.307 174.331 174.900 -0.437 0.000 0.982 23 G CA -0.066 44.805 45.100 -0.382 0.000 0.662 23 G HN 0.138 nan 8.290 nan 0.000 0.527 24 Y N -0.360 119.817 120.300 -0.205 0.000 2.334 24 Y HA 0.634 5.184 4.550 -0.001 0.000 0.328 24 Y C 0.736 176.469 175.900 -0.279 0.000 1.130 24 Y CA -1.978 55.972 58.100 -0.250 0.000 1.163 24 Y CB 0.486 38.867 38.460 -0.131 0.000 1.207 24 Y HN 0.153 nan 8.280 nan 0.000 0.471 25 Y N 1.503 121.851 120.300 0.079 0.000 2.632 25 Y HA 0.230 4.780 4.550 -0.001 0.000 0.329 25 Y C 0.656 176.472 175.900 -0.140 0.000 1.174 25 Y CA 0.156 58.224 58.100 -0.054 0.000 1.469 25 Y CB 0.054 38.504 38.460 -0.016 0.000 1.242 25 Y HN 0.526 nan 8.280 nan 0.000 0.540 26 T N 4.398 118.852 114.554 -0.167 0.000 2.841 26 T HA 0.733 5.082 4.350 -0.001 0.000 0.296 26 T C -1.288 173.226 174.700 -0.310 0.000 1.166 26 T CA -0.711 61.192 62.100 -0.328 0.000 1.007 26 T CB 2.168 70.662 68.868 -0.624 0.000 1.253 26 T HN 0.475 nan 8.240 nan 0.000 0.511 27 I N -0.490 120.078 120.570 -0.004 0.000 3.093 27 I HA 0.589 4.758 4.170 -0.001 0.000 0.308 27 I C 0.475 176.781 176.117 0.316 0.000 1.303 27 I CA 0.467 61.900 61.300 0.222 0.000 0.975 27 I CB 1.635 39.733 38.000 0.164 0.000 1.286 27 I HN 0.945 nan 8.210 nan 0.000 0.459 28 G N 4.526 113.501 108.800 0.292 0.000 2.531 28 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.274 28 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.274 28 G C -0.068 174.930 174.900 0.164 0.000 1.159 28 G CA 0.259 45.469 45.100 0.182 0.000 0.969 28 G HN 0.787 nan 8.290 nan 0.000 0.554 29 I N 2.770 123.389 120.570 0.083 0.000 2.234 29 I HA 0.460 4.630 4.170 -0.001 0.000 0.287 29 I C 1.454 177.698 176.117 0.211 0.000 1.131 29 I CA 0.840 62.104 61.300 -0.060 0.000 1.335 29 I CB 0.028 37.647 38.000 -0.635 0.000 1.511 29 I HN 1.816 nan 8.210 nan 0.000 0.588 30 G N 2.680 111.675 108.800 0.326 0.000 2.176 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.252 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.252 30 G C 0.159 175.238 174.900 0.299 0.000 1.024 30 G CA -0.023 45.315 45.100 0.398 0.000 0.755 30 G HN 0.737 nan 8.290 nan 0.000 0.507 31 H N -0.248 118.925 119.070 0.172 0.000 2.846 31 H HA 0.532 5.087 4.556 -0.001 0.000 0.278 31 H C 0.677 176.007 175.328 0.003 0.000 1.117 31 H CA -0.788 55.302 56.048 0.070 0.000 1.406 31 H CB 0.397 30.219 29.762 0.100 0.000 1.445 31 H HN 0.376 nan 8.280 nan 0.000 0.469 32 L N 5.597 126.575 121.223 -0.409 0.000 2.455 32 L HA 0.062 4.401 4.340 -0.001 0.000 0.272 32 L C -0.130 176.544 176.870 -0.326 0.000 1.174 32 L CA 0.470 55.138 54.840 -0.286 0.000 0.869 32 L CB 0.294 42.206 42.059 -0.245 0.000 1.130 32 L HN 0.864 nan 8.230 nan 0.000 0.474 33 L N 2.975 124.132 121.223 -0.110 0.000 2.200 33 L HA 0.246 4.586 4.340 -0.001 0.000 0.200 33 L C 0.818 177.665 176.870 -0.040 0.000 1.072 33 L CA 0.767 55.595 54.840 -0.021 0.000 0.787 33 L CB -0.079 42.018 42.059 0.062 0.000 0.957 33 L HN 0.795 nan 8.230 nan 0.000 0.459 34 T N -1.860 112.677 114.554 -0.029 0.000 2.886 34 T HA 0.207 4.557 4.350 -0.001 0.000 0.330 34 T C -0.401 174.227 174.700 -0.120 0.000 1.488 34 T CA -0.647 61.420 62.100 -0.055 0.000 1.054 34 T CB 1.550 70.432 68.868 0.024 0.000 1.348 34 T HN -0.011 nan 8.240 nan 0.000 0.489 35 K N 1.103 121.351 120.400 -0.254 0.000 2.404 35 K HA 0.191 4.510 4.320 -0.001 0.000 0.194 35 K C 0.929 177.499 176.600 -0.051 0.000 1.023 35 K CA -0.077 55.942 56.287 -0.447 0.000 1.094 35 K CB 0.380 32.483 32.500 -0.661 0.000 0.841 35 K HN 0.480 nan 8.250 nan 0.000 0.523 36 S N 1.687 117.402 115.700 0.025 0.000 2.576 36 S HA 0.118 4.588 4.470 -0.001 0.000 0.276 36 S C -1.792 172.926 174.600 0.196 0.000 1.339 36 S CA -1.337 56.919 58.200 0.093 0.000 1.039 36 S CB 0.814 64.053 63.200 0.066 0.000 0.902 36 S HN -0.097 nan 8.310 nan 0.000 0.516 37 P HA 0.063 nan 4.420 nan 0.000 0.233 37 P C 0.200 177.696 177.300 0.326 0.000 1.167 37 P CA 0.363 63.581 63.100 0.196 0.000 0.770 37 P CB -0.055 31.713 31.700 0.113 0.000 0.837 38 S N 0.316 116.156 115.700 0.233 0.000 2.474 38 S HA 0.132 4.601 4.470 -0.001 0.000 0.276 38 S C 1.105 175.714 174.600 0.014 0.000 1.227 38 S CA -0.649 57.635 58.200 0.139 0.000 1.050 38 S CB -0.055 63.179 63.200 0.057 0.000 0.939 38 S HN -0.141 nan 8.310 nan 0.000 0.490 39 L N 5.998 127.147 121.223 -0.124 0.000 2.191 39 L HA 0.022 4.362 4.340 -0.001 0.000 0.212 39 L C 1.838 178.538 176.870 -0.283 0.000 1.103 39 L CA 1.726 56.268 54.840 -0.497 0.000 0.769 39 L CB -0.674 41.197 42.059 -0.312 0.000 0.908 39 L HN 0.665 nan 8.230 nan 0.000 0.438 40 N N -0.193 118.429 118.700 -0.131 0.000 2.250 40 N HA -0.031 4.708 4.740 -0.001 0.000 0.181 40 N C 1.814 177.279 175.510 -0.075 0.000 1.017 40 N CA 1.253 54.250 53.050 -0.087 0.000 0.866 40 N CB -0.130 38.331 38.487 -0.043 0.000 0.985 40 N HN 0.476 nan 8.380 nan 0.000 0.429 41 A N 1.031 123.817 122.820 -0.057 0.000 1.972 41 A HA 0.022 4.341 4.320 -0.001 0.000 0.219 41 A C 2.325 179.880 177.584 -0.048 0.000 1.169 41 A CA 1.768 53.786 52.037 -0.031 0.000 0.635 41 A CB -0.544 18.459 19.000 0.004 0.000 0.810 41 A HN 0.309 nan 8.150 nan 0.000 0.446 42 A N -0.253 122.499 122.820 -0.114 0.000 1.897 42 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 42 A C 2.091 179.613 177.584 -0.104 0.000 1.181 42 A CA 1.681 53.641 52.037 -0.128 0.000 0.620 42 A CB -0.353 18.440 19.000 -0.345 0.000 0.821 42 A HN 0.512 nan 8.150 nan 0.000 0.443 43 K N -0.284 120.040 120.400 -0.127 0.000 2.097 43 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 43 K C 2.397 178.972 176.600 -0.042 0.000 1.050 43 K CA 1.323 57.563 56.287 -0.078 0.000 0.938 43 K CB -0.156 32.298 32.500 -0.077 0.000 0.718 43 K HN 0.472 nan 8.250 nan 0.000 0.442 44 S N 0.866 116.543 115.700 -0.039 0.000 2.383 44 S HA -0.129 4.340 4.470 -0.001 0.000 0.227 44 S C 1.772 176.367 174.600 -0.009 0.000 1.026 44 S CA 1.068 59.255 58.200 -0.021 0.000 0.981 44 S CB -0.049 63.140 63.200 -0.020 0.000 0.818 44 S HN 0.181 nan 8.310 nan 0.000 0.472 45 E N 0.881 121.078 120.200 -0.006 0.000 2.107 45 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 45 E C 2.061 178.677 176.600 0.027 0.000 0.982 45 E CA 0.733 57.142 56.400 0.014 0.000 0.809 45 E CB -0.590 29.122 29.700 0.021 0.000 0.756 45 E HN 0.490 nan 8.360 nan 0.000 0.459 46 L N 1.974 123.208 121.223 0.018 0.000 2.017 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 46 L C 1.543 178.417 176.870 0.007 0.000 1.073 46 L CA 1.952 56.805 54.840 0.022 0.000 0.745 46 L CB -0.529 41.538 42.059 0.013 0.000 0.894 46 L HN -0.090 nan 8.230 nan 0.000 0.432 47 D N -0.356 120.044 120.400 -0.000 0.000 2.144 47 D HA -0.233 4.406 4.640 -0.001 0.000 0.199 47 D C 2.138 178.438 176.300 -0.001 0.000 0.984 47 D CA 1.517 55.516 54.000 -0.003 0.000 0.834 47 D CB -0.097 40.700 40.800 -0.006 0.000 0.955 47 D HN 0.446 nan 8.370 nan 0.000 0.465 48 K N 0.650 121.051 120.400 0.003 0.000 2.097 48 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 48 K C 1.943 178.547 176.600 0.007 0.000 1.050 48 K CA 1.295 57.586 56.287 0.005 0.000 0.938 48 K CB -0.016 32.489 32.500 0.008 0.000 0.718 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 1.018 123.844 122.820 0.010 0.000 1.929 49 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 49 A C 1.955 179.525 177.584 -0.023 0.000 1.176 49 A CA 1.028 53.064 52.037 -0.001 0.000 0.628 49 A CB -0.266 18.733 19.000 -0.001 0.000 0.816 49 A HN 0.313 nan 8.150 nan 0.000 0.444 50 I N -1.306 119.252 120.570 -0.020 0.000 2.852 50 I HA 0.092 4.261 4.170 -0.001 0.000 0.264 50 I C 1.749 177.861 176.117 -0.009 0.000 1.179 50 I CA 1.364 62.653 61.300 -0.018 0.000 1.480 50 I CB -1.434 36.557 38.000 -0.014 0.000 1.111 50 I HN 0.511 nan 8.210 nan 0.000 0.441 51 G N 2.961 111.757 108.800 -0.005 0.000 2.171 51 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.238 51 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.238 51 G C 0.320 175.218 174.900 -0.003 0.000 1.039 51 G CA 0.488 45.586 45.100 -0.003 0.000 0.759 51 G HN 0.625 nan 8.290 nan 0.000 0.501 52 R N -2.177 118.321 120.500 -0.003 0.000 2.728 52 R HA 0.509 4.848 4.340 -0.001 0.000 0.274 52 R C -1.138 175.160 176.300 -0.003 0.000 1.030 52 R CA -0.980 55.118 56.100 -0.002 0.000 0.876 52 R CB 0.232 30.531 30.300 -0.002 0.000 1.259 52 R HN 0.022 nan 8.270 nan 0.000 0.468 53 N N 0.517 119.216 118.700 -0.003 0.000 2.402 53 N HA 0.074 4.814 4.740 -0.001 0.000 0.252 53 N C 0.477 175.985 175.510 -0.003 0.000 1.118 53 N CA 0.238 53.286 53.050 -0.004 0.000 0.945 53 N CB 1.356 39.841 38.487 -0.004 0.000 1.147 53 N HN 0.677 nan 8.380 nan 0.000 0.495 54 T N -0.119 114.433 114.554 -0.003 0.000 3.037 54 T HA 0.065 4.415 4.350 -0.001 0.000 0.251 54 T C 0.875 175.574 174.700 -0.001 0.000 1.079 54 T CA -0.132 61.968 62.100 -0.000 0.000 1.067 54 T CB -0.072 68.797 68.868 0.002 0.000 0.948 54 T HN 0.478 nan 8.240 nan 0.000 0.496 55 N N 1.238 119.935 118.700 -0.006 0.000 2.725 55 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 55 N C 0.980 176.486 175.510 -0.006 0.000 1.103 55 N CA 1.428 54.474 53.050 -0.008 0.000 0.707 55 N CB -1.617 36.867 38.487 -0.004 0.000 1.043 55 N HN 1.149 nan 8.380 nan 0.000 0.553 56 G N -3.110 105.686 108.800 -0.007 0.000 2.159 56 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.256 56 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.256 56 G C -0.099 174.814 174.900 0.022 0.000 0.977 56 G CA 0.416 45.516 45.100 -0.000 0.000 0.652 56 G HN 0.798 nan 8.290 nan 0.000 0.531 57 V N 1.524 121.450 119.914 0.021 0.000 2.709 57 V HA 0.801 4.920 4.120 -0.001 0.000 0.308 57 V C 0.400 176.509 176.094 0.025 0.000 1.062 57 V CA -0.368 61.950 62.300 0.030 0.000 0.901 57 V CB 1.983 33.820 31.823 0.024 0.000 1.003 57 V HN 0.754 nan 8.190 nan 0.000 0.425 58 I N 0.958 121.547 120.570 0.032 0.000 3.108 58 I HA 0.898 5.067 4.170 -0.001 0.000 0.312 58 I C 0.178 176.309 176.117 0.024 0.000 1.095 58 I CA -0.608 60.707 61.300 0.025 0.000 1.000 58 I CB 2.539 40.555 38.000 0.026 0.000 1.229 58 I HN 0.655 nan 8.210 nan 0.000 0.454 59 T N -1.134 113.431 114.554 0.019 0.000 2.912 59 T HA 0.328 4.677 4.350 -0.001 0.000 0.280 59 T C 0.773 175.486 174.700 0.021 0.000 0.989 59 T CA -0.518 61.592 62.100 0.017 0.000 0.995 59 T CB 1.762 70.637 68.868 0.012 0.000 1.077 59 T HN 0.884 nan 8.240 nan 0.000 0.531 60 K N 0.094 120.505 120.400 0.017 0.000 2.032 60 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 60 K C 1.526 178.142 176.600 0.028 0.000 1.048 60 K CA 2.018 58.316 56.287 0.019 0.000 0.927 60 K CB -0.378 32.129 32.500 0.012 0.000 0.712 60 K HN 0.608 nan 8.250 nan 0.000 0.441 61 D N 0.623 121.036 120.400 0.022 0.000 2.123 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 61 D C 1.732 178.051 176.300 0.031 0.000 0.992 61 D CA 1.302 55.316 54.000 0.024 0.000 0.833 61 D CB -0.082 40.726 40.800 0.013 0.000 0.954 61 D HN 0.384 nan 8.370 nan 0.000 0.455 62 E N 0.345 120.560 120.200 0.024 0.000 2.072 62 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 62 E C 2.109 178.729 176.600 0.033 0.000 0.985 62 E CA 0.889 57.301 56.400 0.020 0.000 0.801 62 E CB -0.038 29.669 29.700 0.010 0.000 0.750 62 E HN 0.199 nan 8.360 nan 0.000 0.452 63 A N 1.488 124.336 122.820 0.046 0.000 1.877 63 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 63 A C 1.926 179.588 177.584 0.130 0.000 1.186 63 A CA 1.628 53.706 52.037 0.069 0.000 0.620 63 A CB -0.456 18.576 19.000 0.055 0.000 0.822 63 A HN 0.160 nan 8.150 nan 0.000 0.443 64 E N -0.667 119.611 120.200 0.130 0.000 2.153 64 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 64 E C 2.057 178.780 176.600 0.204 0.000 0.988 64 E CA 1.319 57.846 56.400 0.212 0.000 0.811 64 E CB -0.084 29.703 29.700 0.144 0.000 0.746 64 E HN 0.683 nan 8.360 nan 0.000 0.466 65 K N 0.963 121.433 120.400 0.117 0.000 2.025 65 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 65 K C 2.045 178.707 176.600 0.103 0.000 1.049 65 K CA 0.824 57.161 56.287 0.084 0.000 0.933 65 K CB 0.006 32.529 32.500 0.039 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.438 66 L N 0.300 121.571 121.223 0.081 0.000 2.083 66 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 66 L C 2.429 179.453 176.870 0.256 0.000 1.083 66 L CA 0.892 55.754 54.840 0.037 0.000 0.752 66 L CB -0.512 41.449 42.059 -0.164 0.000 0.899 66 L HN 0.223 nan 8.230 nan 0.000 0.433 67 F N 1.545 121.588 119.950 0.154 0.000 2.102 67 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 67 F C 2.464 178.450 175.800 0.310 0.000 1.105 67 F CA 1.477 59.640 58.000 0.272 0.000 1.239 67 F CB -0.579 38.569 39.000 0.246 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.526 119.357 118.700 0.219 0.000 2.149 68 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 68 N C 1.835 177.419 175.510 0.124 0.000 1.019 68 N CA 1.622 54.761 53.050 0.149 0.000 0.857 68 N CB -0.514 38.023 38.487 0.084 0.000 0.997 68 N HN 0.538 nan 8.380 nan 0.000 0.426 69 Q N 0.273 120.149 119.800 0.126 0.000 2.079 69 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 69 Q C 1.094 177.162 176.000 0.114 0.000 0.974 69 Q CA 1.034 56.896 55.803 0.099 0.000 0.840 69 Q CB 0.019 28.806 28.738 0.082 0.000 0.898 69 Q HN 0.319 nan 8.270 nan 0.000 0.430 70 D N -0.066 120.447 120.400 0.188 0.000 2.144 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 70 D C 1.961 178.377 176.300 0.193 0.000 0.978 70 D CA 0.790 54.904 54.000 0.191 0.000 0.833 70 D CB -0.052 40.931 40.800 0.305 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 0.977 120.975 119.914 0.140 0.000 2.307 71 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 71 V C 2.126 178.207 176.094 -0.021 0.000 1.045 71 V CA 1.822 64.100 62.300 -0.036 0.000 1.024 71 V CB -0.454 31.063 31.823 -0.510 0.000 0.651 71 V HN 0.087 nan 8.190 nan 0.000 0.449 72 D N 0.010 120.418 120.400 0.014 0.000 2.123 72 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 72 D C 2.294 178.596 176.300 0.004 0.000 0.992 72 D CA 1.831 55.843 54.000 0.019 0.000 0.833 72 D CB -0.063 40.761 40.800 0.041 0.000 0.954 72 D HN 0.376 nan 8.370 nan 0.000 0.455 73 S N -0.392 115.318 115.700 0.017 0.000 2.368 73 S HA -0.121 4.348 4.470 -0.001 0.000 0.225 73 S C 2.080 176.669 174.600 -0.018 0.000 1.030 73 S CA 0.989 59.188 58.200 -0.002 0.000 0.999 73 S CB -0.484 62.715 63.200 -0.001 0.000 0.844 73 S HN 0.466 nan 8.310 nan 0.000 0.459 74 A N 1.418 124.240 122.820 0.002 0.000 1.865 74 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 74 A C 2.364 179.919 177.584 -0.048 0.000 1.191 74 A CA 1.791 53.828 52.037 0.000 0.000 0.623 74 A CB -1.118 17.935 19.000 0.087 0.000 0.826 74 A HN 0.331 nan 8.150 nan 0.000 0.444 75 V N -0.103 119.774 119.914 -0.062 0.000 2.255 75 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 75 V C 2.656 178.651 176.094 -0.164 0.000 1.051 75 V CA 2.447 64.663 62.300 -0.140 0.000 1.018 75 V CB -0.851 30.912 31.823 -0.101 0.000 0.641 75 V HN 0.534 nan 8.190 nan 0.000 0.445 76 R N -0.091 120.352 120.500 -0.095 0.000 2.105 76 R HA -0.122 4.218 4.340 -0.001 0.000 0.239 76 R C 2.444 178.694 176.300 -0.084 0.000 1.135 76 R CA 1.430 57.481 56.100 -0.082 0.000 0.967 76 R CB -0.790 29.483 30.300 -0.046 0.000 0.861 76 R HN 0.627 nan 8.270 nan 0.000 0.442 77 G N 0.935 109.690 108.800 -0.074 0.000 2.421 77 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 77 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 77 G C 1.421 176.271 174.900 -0.082 0.000 1.171 77 G CA 0.552 45.613 45.100 -0.065 0.000 0.775 77 G HN 0.169 nan 8.290 nan 0.000 0.543 78 I N 0.570 121.068 120.570 -0.120 0.000 2.163 78 I HA -0.181 3.988 4.170 -0.001 0.000 0.243 78 I C 2.600 178.622 176.117 -0.159 0.000 1.085 78 I CA 0.920 62.131 61.300 -0.148 0.000 1.347 78 I CB -0.151 37.686 38.000 -0.271 0.000 1.044 78 I HN 0.125 nan 8.210 nan 0.000 0.408 79 L N -0.262 120.841 121.223 -0.200 0.000 2.275 79 L HA -0.131 4.209 4.340 -0.001 0.000 0.215 79 L C 2.405 179.230 176.870 -0.076 0.000 1.119 79 L CA 0.961 55.712 54.840 -0.148 0.000 0.790 79 L CB -0.518 41.452 42.059 -0.149 0.000 0.919 79 L HN 0.173 nan 8.230 nan 0.000 0.443 80 R N -0.543 119.917 120.500 -0.066 0.000 2.280 80 R HA 0.069 4.408 4.340 -0.001 0.000 0.195 80 R C 0.675 176.957 176.300 -0.030 0.000 0.935 80 R CA -0.124 55.952 56.100 -0.040 0.000 1.033 80 R CB 0.104 30.382 30.300 -0.038 0.000 0.964 80 R HN 0.245 nan 8.270 nan 0.000 0.489 81 N N 0.707 119.387 118.700 -0.034 0.000 2.422 81 N HA 0.064 4.804 4.740 -0.001 0.000 0.264 81 N C 0.447 175.952 175.510 -0.008 0.000 1.063 81 N CA 0.105 53.143 53.050 -0.020 0.000 0.959 81 N CB 1.739 40.213 38.487 -0.022 0.000 1.087 81 N HN 0.028 nan 8.380 nan 0.000 0.483 82 A N 4.337 127.155 122.820 -0.003 0.000 2.019 82 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 82 A C 1.890 179.481 177.584 0.011 0.000 1.164 82 A CA 1.425 53.465 52.037 0.004 0.000 0.644 82 A CB 0.013 19.015 19.000 0.003 0.000 0.805 82 A HN 0.712 nan 8.150 nan 0.000 0.449 83 K N -0.684 119.723 120.400 0.011 0.000 2.211 83 K HA 0.272 4.591 4.320 -0.001 0.000 0.201 83 K C 1.637 178.253 176.600 0.026 0.000 1.052 83 K CA 0.588 56.886 56.287 0.018 0.000 0.973 83 K CB -0.104 32.407 32.500 0.018 0.000 0.766 83 K HN 0.452 nan 8.250 nan 0.000 0.466 84 L N 0.364 121.601 121.223 0.023 0.000 2.202 84 L HA 0.041 4.380 4.340 -0.001 0.000 0.205 84 L C 2.335 179.246 176.870 0.069 0.000 1.083 84 L CA 0.678 55.542 54.840 0.040 0.000 0.790 84 L CB -0.276 41.794 42.059 0.017 0.000 0.942 84 L HN 0.098 nan 8.230 nan 0.000 0.452 85 K N 0.848 121.272 120.400 0.040 0.000 2.059 85 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 85 K C -0.592 176.074 176.600 0.110 0.000 1.050 85 K CA 1.889 58.211 56.287 0.058 0.000 0.927 85 K CB -0.773 31.739 32.500 0.020 0.000 0.714 85 K HN 0.178 nan 8.250 nan 0.000 0.447 86 P HA -0.095 nan 4.420 nan 0.000 0.219 86 P C 1.446 178.800 177.300 0.090 0.000 1.150 86 P CA 0.905 64.049 63.100 0.074 0.000 0.814 86 P CB 0.016 31.743 31.700 0.045 0.000 0.787 87 V N -0.974 119.000 119.914 0.101 0.000 2.270 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.474 178.659 176.094 0.152 0.000 1.043 87 V CA 1.660 64.025 62.300 0.107 0.000 1.014 87 V CB -1.573 30.306 31.823 0.093 0.000 0.645 87 V HN -0.019 nan 8.190 nan 0.000 0.447 88 Y N 1.517 121.850 120.300 0.055 0.000 2.114 88 Y HA -0.300 4.249 4.550 -0.002 0.000 0.282 88 Y C 2.425 178.357 175.900 0.054 0.000 1.165 88 Y CA 2.224 60.358 58.100 0.058 0.000 1.148 88 Y CB -0.307 38.176 38.460 0.039 0.000 0.972 88 Y HN 0.302 nan 8.280 nan 0.000 0.504 89 D N -0.888 119.645 120.400 0.222 0.000 2.178 89 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 89 D C 2.383 178.713 176.300 0.050 0.000 0.980 89 D CA 1.587 55.664 54.000 0.129 0.000 0.842 89 D CB -0.438 40.434 40.800 0.120 0.000 0.948 89 D HN 0.488 nan 8.370 nan 0.000 0.472 90 S N -0.611 115.123 115.700 0.056 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 90 S C 1.035 175.671 174.600 0.060 0.000 0.995 90 S CA -0.081 58.151 58.200 0.053 0.000 0.934 90 S CB -0.136 63.100 63.200 0.060 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 2.864 124.098 121.223 0.017 0.000 2.421 91 L HA 0.379 4.719 4.340 -0.001 0.000 0.263 91 L C 0.587 177.415 176.870 -0.070 0.000 1.122 91 L CA -0.940 53.908 54.840 0.015 0.000 0.804 91 L CB 0.487 42.529 42.059 -0.028 0.000 1.150 91 L HN 0.382 nan 8.230 nan 0.000 0.457 92 D N 0.944 121.302 120.400 -0.071 0.000 2.398 92 D HA 0.105 4.745 4.640 -0.001 0.000 0.247 92 D C 0.765 176.964 176.300 -0.168 0.000 1.227 92 D CA -0.160 53.777 54.000 -0.104 0.000 0.980 92 D CB 1.330 42.066 40.800 -0.107 0.000 1.106 92 D HN 0.560 nan 8.370 nan 0.000 0.493 93 A N 0.514 123.252 122.820 -0.137 0.000 1.908 93 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 93 A C 2.380 179.860 177.584 -0.173 0.000 1.181 93 A CA 1.632 53.595 52.037 -0.123 0.000 0.627 93 A CB -0.928 18.051 19.000 -0.034 0.000 0.818 93 A HN 0.433 nan 8.150 nan 0.000 0.445 94 V N -0.049 119.697 119.914 -0.280 0.000 2.307 94 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 94 V C 2.593 178.357 176.094 -0.550 0.000 1.045 94 V CA 2.225 64.189 62.300 -0.560 0.000 1.024 94 V CB -0.820 30.512 31.823 -0.818 0.000 0.651 94 V HN 0.536 nan 8.190 nan 0.000 0.449 95 R N -0.351 119.891 120.500 -0.429 0.000 2.148 95 R HA -0.067 4.273 4.340 -0.001 0.000 0.227 95 R C 2.499 178.639 176.300 -0.267 0.000 1.103 95 R CA 0.967 56.840 56.100 -0.378 0.000 0.983 95 R CB -0.315 29.846 30.300 -0.232 0.000 0.874 95 R HN 0.479 nan 8.270 nan 0.000 0.451 96 R N 0.525 120.872 120.500 -0.256 0.000 2.081 96 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 96 R C 2.357 178.605 176.300 -0.088 0.000 1.131 96 R CA 1.473 57.410 56.100 -0.271 0.000 0.960 96 R CB -0.384 29.598 30.300 -0.529 0.000 0.856 96 R HN 0.201 nan 8.270 nan 0.000 0.436 97 A N 1.189 123.935 122.820 -0.123 0.000 1.940 97 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 97 A C 2.360 179.860 177.584 -0.140 0.000 1.176 97 A CA 1.787 53.791 52.037 -0.054 0.000 0.631 97 A CB -0.641 18.414 19.000 0.091 0.000 0.814 97 A HN 0.422 nan 8.150 nan 0.000 0.446 98 A N -0.700 121.906 122.820 -0.357 0.000 1.902 98 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 98 A C 2.129 179.543 177.584 -0.282 0.000 1.181 98 A CA 1.695 53.405 52.037 -0.544 0.000 0.623 98 A CB -0.560 17.552 19.000 -1.479 0.000 0.818 98 A HN 0.648 nan 8.150 nan 0.000 0.443 99 L N -0.107 121.080 121.223 -0.059 0.000 2.093 99 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 99 L C 2.179 179.121 176.870 0.121 0.000 1.085 99 L CA 1.523 56.498 54.840 0.225 0.000 0.755 99 L CB -0.333 41.922 42.059 0.327 0.000 0.904 99 L HN 0.438 nan 8.230 nan 0.000 0.435 100 I N -0.439 120.192 120.570 0.103 0.000 2.226 100 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 100 I C 2.356 178.517 176.117 0.073 0.000 1.100 100 I CA 1.255 62.605 61.300 0.084 0.000 1.374 100 I CB -0.640 37.398 38.000 0.063 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.527 120.246 118.700 0.031 0.000 2.069 101 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 101 N C 1.965 177.545 175.510 0.118 0.000 1.031 101 N CA 1.853 54.938 53.050 0.058 0.000 0.852 101 N CB -0.125 38.386 38.487 0.040 0.000 1.018 101 N HN 0.277 nan 8.380 nan 0.000 0.423 102 M N -0.050 119.572 119.600 0.036 0.000 2.117 102 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 102 M C 2.225 178.478 176.300 -0.079 0.000 1.065 102 M CA 1.090 56.321 55.300 -0.115 0.000 1.114 102 M CB -0.158 32.249 32.600 -0.322 0.000 1.361 102 M HN -0.043 nan 8.290 nan 0.000 0.408 103 V N -0.223 119.686 119.914 -0.009 0.000 2.427 103 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 103 V C 2.096 178.228 176.094 0.062 0.000 1.051 103 V CA 1.767 64.066 62.300 -0.001 0.000 1.048 103 V CB -0.743 31.084 31.823 0.006 0.000 0.666 103 V HN 0.381 nan 8.190 nan 0.000 0.456 104 F N 0.660 120.600 119.950 -0.018 0.000 2.171 104 F HA -0.228 4.298 4.527 -0.002 0.000 0.300 104 F C 2.526 178.347 175.800 0.035 0.000 1.090 104 F CA 2.352 60.362 58.000 0.018 0.000 1.293 104 F CB -0.167 38.860 39.000 0.045 0.000 1.013 104 F HN 0.146 nan 8.300 nan 0.000 0.486 105 Q N 0.144 120.127 119.800 0.305 0.000 2.020 105 Q HA -0.160 4.179 4.340 -0.001 0.000 0.198 105 Q C 1.907 177.959 176.000 0.087 0.000 0.974 105 Q CA 1.993 57.934 55.803 0.229 0.000 0.829 105 Q CB -0.092 28.809 28.738 0.273 0.000 0.894 105 Q HN 0.604 nan 8.270 nan 0.000 0.433 106 M N -2.152 117.457 119.600 0.015 0.000 2.313 106 M HA 0.426 4.905 4.480 -0.001 0.000 0.273 106 M C 0.390 176.673 176.300 -0.029 0.000 1.049 106 M CA 0.380 55.677 55.300 -0.005 0.000 1.004 106 M CB 1.333 33.915 32.600 -0.031 0.000 1.461 106 M HN 0.131 nan 8.290 nan 0.000 0.514 107 G N 2.191 110.961 108.800 -0.050 0.000 2.733 107 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G C 0.007 174.879 174.900 -0.047 0.000 1.373 107 G CA 0.085 45.152 45.100 -0.055 0.000 0.838 107 G HN 0.610 nan 8.290 nan 0.000 0.588 108 E N -0.298 119.877 120.200 -0.043 0.000 2.110 108 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 108 E C 2.363 178.953 176.600 -0.018 0.000 0.988 108 E CA 2.090 58.469 56.400 -0.034 0.000 0.804 108 E CB -0.248 29.431 29.700 -0.035 0.000 0.745 108 E HN 0.626 nan 8.360 nan 0.000 0.458 109 T N 0.035 114.582 114.554 -0.011 0.000 2.708 109 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 109 T C 1.750 176.470 174.700 0.033 0.000 1.037 109 T CA 1.265 63.369 62.100 0.007 0.000 1.146 109 T CB -0.643 68.227 68.868 0.003 0.000 0.865 109 T HN 0.417 nan 8.240 nan 0.000 0.435 110 G N 1.205 110.025 108.800 0.033 0.000 2.421 110 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G C 1.712 176.689 174.900 0.128 0.000 1.171 110 G CA 0.974 46.126 45.100 0.087 0.000 0.775 110 G HN 0.436 nan 8.290 nan 0.000 0.543 111 V N 1.674 121.575 119.914 -0.022 0.000 2.343 111 V HA -0.125 3.994 4.120 -0.001 0.000 0.247 111 V C 3.319 179.435 176.094 0.037 0.000 1.051 111 V CA 1.909 64.130 62.300 -0.133 0.000 1.036 111 V CB -0.923 30.773 31.823 -0.212 0.000 0.654 111 V HN 0.470 nan 8.190 nan 0.000 0.451 112 A N 0.645 123.490 122.820 0.043 0.000 2.076 112 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 112 A C 2.297 179.939 177.584 0.098 0.000 1.160 112 A CA 1.653 53.723 52.037 0.055 0.000 0.653 112 A CB -0.961 18.056 19.000 0.029 0.000 0.801 112 A HN 0.564 nan 8.150 nan 0.000 0.455 113 G N -1.754 107.135 108.800 0.150 0.000 2.598 113 G HA2 0.035 3.994 3.960 -0.001 0.000 0.215 113 G HA3 0.035 3.994 3.960 -0.001 0.000 0.215 113 G C 0.409 175.397 174.900 0.146 0.000 1.131 113 G CA 0.091 45.271 45.100 0.133 0.000 0.785 113 G HN 0.377 nan 8.290 nan 0.000 0.539 114 F N 2.328 122.258 119.950 -0.033 0.000 2.783 114 F HA 0.234 4.760 4.527 -0.002 0.000 0.338 114 F C 2.004 177.783 175.800 -0.035 0.000 1.178 114 F CA -0.609 57.370 58.000 -0.034 0.000 1.343 114 F CB -0.694 38.270 39.000 -0.061 0.000 1.496 114 F HN -0.076 nan 8.300 nan 0.000 0.583 115 T N -0.392 114.210 114.554 0.081 0.000 2.620 115 T HA -0.280 4.069 4.350 -0.001 0.000 0.267 115 T C 2.029 176.745 174.700 0.026 0.000 1.044 115 T CA 1.985 64.109 62.100 0.041 0.000 1.161 115 T CB -0.081 68.794 68.868 0.011 0.000 0.862 115 T HN 0.357 nan 8.240 nan 0.000 0.438 116 N N 0.974 119.680 118.700 0.011 0.000 2.142 116 N HA -0.021 4.718 4.740 -0.001 0.000 0.186 116 N C 2.215 177.730 175.510 0.009 0.000 1.023 116 N CA 1.131 54.181 53.050 -0.000 0.000 0.852 116 N CB -0.560 37.918 38.487 -0.016 0.000 0.998 116 N HN 0.314 nan 8.380 nan 0.000 0.424 117 S N 1.486 117.213 115.700 0.046 0.000 2.382 117 S HA 0.035 4.505 4.470 -0.001 0.000 0.228 117 S C 2.183 176.772 174.600 -0.018 0.000 1.027 117 S CA 0.560 58.783 58.200 0.038 0.000 0.991 117 S CB -0.260 63.019 63.200 0.131 0.000 0.823 117 S HN 0.236 nan 8.310 nan 0.000 0.469 118 L N 1.099 122.326 121.223 0.008 0.000 2.046 118 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 118 L C 2.775 179.632 176.870 -0.022 0.000 1.077 118 L CA 1.348 56.178 54.840 -0.016 0.000 0.747 118 L CB -0.461 41.607 42.059 0.015 0.000 0.896 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 R N 0.293 120.782 120.500 -0.018 0.000 2.092 119 R HA -0.149 4.190 4.340 -0.001 0.000 0.231 119 R C 2.288 178.552 176.300 -0.060 0.000 1.119 119 R CA 1.377 57.458 56.100 -0.031 0.000 0.970 119 R CB -0.115 30.170 30.300 -0.026 0.000 0.864 119 R HN 0.287 nan 8.270 nan 0.000 0.440 120 M N 0.372 119.934 119.600 -0.063 0.000 2.132 120 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 120 M C 2.173 178.387 176.300 -0.142 0.000 1.065 120 M CA 1.461 56.702 55.300 -0.098 0.000 1.122 120 M CB -0.104 32.454 32.600 -0.070 0.000 1.365 120 M HN 0.164 nan 8.290 nan 0.000 0.411 121 L N -0.386 120.785 121.223 -0.087 0.000 2.046 121 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 121 L C 2.622 179.454 176.870 -0.064 0.000 1.077 121 L CA 1.417 56.246 54.840 -0.017 0.000 0.747 121 L CB -0.667 41.394 42.059 0.002 0.000 0.896 121 L HN 0.382 nan 8.230 nan 0.000 0.432 122 Q N -0.065 119.705 119.800 -0.050 0.000 2.170 122 Q HA -0.246 4.093 4.340 -0.001 0.000 0.203 122 Q C 2.008 177.940 176.000 -0.112 0.000 0.976 122 Q CA 1.463 57.242 55.803 -0.040 0.000 0.858 122 Q CB 0.096 28.823 28.738 -0.018 0.000 0.907 122 Q HN 0.534 nan 8.270 nan 0.000 0.433 123 Q N -0.332 119.362 119.800 -0.175 0.000 2.403 123 Q HA 0.020 4.359 4.340 -0.001 0.000 0.203 123 Q C -0.409 175.364 176.000 -0.379 0.000 0.932 123 Q CA 0.265 55.940 55.803 -0.213 0.000 0.945 123 Q CB 0.500 29.133 28.738 -0.175 0.000 1.045 123 Q HN 0.231 nan 8.270 nan 0.000 0.511 124 K N 0.118 120.120 120.400 -0.663 0.000 3.192 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.278 124 K C -0.664 175.123 176.600 -1.355 0.000 1.164 124 K CA 0.540 55.983 56.287 -1.406 0.000 0.816 124 K CB -1.418 30.560 32.500 -0.870 0.000 1.256 124 K HN 0.227 nan 8.250 nan 0.000 0.497 125 R N 0.441 120.459 120.500 -0.803 0.000 3.171 125 R HA 0.108 4.448 4.340 -0.001 0.000 0.241 125 R C 0.718 176.861 176.300 -0.262 0.000 1.421 125 R CA -0.339 55.494 56.100 -0.444 0.000 1.444 125 R CB -0.221 29.934 30.300 -0.241 0.000 1.247 125 R HN 0.275 nan 8.270 nan 0.000 0.636 126 W N 0.791 122.093 121.300 0.003 0.000 2.333 126 W HA -0.199 4.462 4.660 0.000 0.000 0.316 126 W C 1.248 177.780 176.519 0.020 0.000 1.215 126 W CA 0.503 57.858 57.345 0.018 0.000 1.278 126 W CB -0.088 29.392 29.460 0.034 0.000 1.154 126 W HN 0.375 nan 8.180 nan 0.000 0.486 127 D N 0.287 120.816 120.400 0.215 0.000 2.117 127 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 127 D C 1.810 178.157 176.300 0.078 0.000 0.987 127 D CA 1.687 55.764 54.000 0.128 0.000 0.829 127 D CB -0.526 40.327 40.800 0.088 0.000 0.961 127 D HN 0.307 nan 8.370 nan 0.000 0.460 128 E N 0.463 120.686 120.200 0.038 0.000 2.106 128 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 128 E C 2.082 178.697 176.600 0.024 0.000 0.984 128 E CA 0.981 57.388 56.400 0.012 0.000 0.806 128 E CB -0.090 29.596 29.700 -0.022 0.000 0.750 128 E HN 0.220 nan 8.360 nan 0.000 0.458 129 A N 1.615 124.460 122.820 0.042 0.000 1.930 129 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 129 A C 2.416 180.047 177.584 0.078 0.000 1.175 129 A CA 1.530 53.592 52.037 0.042 0.000 0.627 129 A CB -0.621 18.407 19.000 0.045 0.000 0.815 129 A HN 0.284 nan 8.150 nan 0.000 0.443 130 A N -0.546 122.344 122.820 0.118 0.000 1.933 130 A HA -0.003 4.317 4.320 -0.001 0.000 0.218 130 A C 2.217 179.840 177.584 0.065 0.000 1.175 130 A CA 1.792 53.907 52.037 0.130 0.000 0.628 130 A CB -0.850 18.237 19.000 0.145 0.000 0.814 130 A HN 0.372 nan 8.150 nan 0.000 0.444 131 V N 1.029 120.964 119.914 0.034 0.000 2.358 131 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 131 V C 2.498 178.583 176.094 -0.016 0.000 1.047 131 V CA 2.083 64.376 62.300 -0.012 0.000 1.035 131 V CB -0.883 30.934 31.823 -0.010 0.000 0.658 131 V HN 0.754 nan 8.190 nan 0.000 0.452 132 N N 0.229 118.939 118.700 0.017 0.000 2.188 132 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 132 N C 1.900 177.462 175.510 0.085 0.000 1.018 132 N CA 1.245 54.310 53.050 0.025 0.000 0.858 132 N CB -0.045 38.458 38.487 0.025 0.000 0.989 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.845 122.164 121.223 0.160 0.000 2.127 133 L HA -0.123 4.217 4.340 -0.001 0.000 0.211 133 L C 2.439 179.510 176.870 0.336 0.000 1.089 133 L CA 1.207 56.265 54.840 0.363 0.000 0.757 133 L CB -0.347 41.964 42.059 0.421 0.000 0.899 133 L HN 0.180 nan 8.230 nan 0.000 0.434 134 A N -0.543 122.282 122.820 0.009 0.000 2.168 134 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 134 A C 1.224 178.649 177.584 -0.264 0.000 1.152 134 A CA 0.607 52.378 52.037 -0.444 0.000 0.716 134 A CB -0.223 18.243 19.000 -0.890 0.000 0.794 134 A HN 0.266 nan 8.150 nan 0.000 0.465 135 K N 1.805 122.166 120.400 -0.064 0.000 2.333 135 K HA 0.264 4.583 4.320 -0.001 0.000 0.241 135 K C -0.621 176.001 176.600 0.036 0.000 1.193 135 K CA 0.183 56.456 56.287 -0.023 0.000 1.142 135 K CB -0.069 32.410 32.500 -0.035 0.000 1.731 135 K HN 0.473 nan 8.250 nan 0.000 0.344 136 S N -1.036 114.746 115.700 0.136 0.000 2.570 136 S HA 0.284 4.754 4.470 -0.001 0.000 0.270 136 S C 0.520 175.269 174.600 0.249 0.000 1.149 136 S CA -1.167 57.138 58.200 0.175 0.000 0.837 136 S CB 2.011 65.431 63.200 0.367 0.000 1.124 136 S HN 0.489 nan 8.310 nan 0.000 0.465 137 R N -0.148 120.476 120.500 0.208 0.000 2.105 137 R HA -0.122 4.218 4.340 -0.001 0.000 0.239 137 R C 1.815 178.291 176.300 0.293 0.000 1.135 137 R CA 2.027 58.250 56.100 0.204 0.000 0.967 137 R CB -0.442 29.961 30.300 0.172 0.000 0.861 137 R HN 0.798 nan 8.270 nan 0.000 0.442 138 W N 0.603 122.035 121.300 0.220 0.000 2.302 138 W HA -0.324 4.336 4.660 0.000 0.000 0.320 138 W C 1.870 178.522 176.519 0.222 0.000 1.241 138 W CA 2.025 59.517 57.345 0.246 0.000 1.264 138 W CB -1.022 28.664 29.460 0.377 0.000 1.154 138 W HN 0.202 nan 8.180 nan 0.000 0.483 139 Y N 1.408 121.701 120.300 -0.011 0.000 2.200 139 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 139 Y C 2.179 177.984 175.900 -0.159 0.000 1.137 139 Y CA 2.676 60.599 58.100 -0.295 0.000 1.163 139 Y CB -0.924 37.477 38.460 -0.099 0.000 0.988 139 Y HN 0.028 nan 8.280 nan 0.000 0.518 140 N N -0.704 118.050 118.700 0.091 0.000 2.244 140 N HA -0.163 4.577 4.740 -0.001 0.000 0.183 140 N C 1.664 177.130 175.510 -0.073 0.000 1.016 140 N CA 1.245 54.302 53.050 0.011 0.000 0.866 140 N CB -0.043 38.504 38.487 0.101 0.000 0.980 140 N HN 0.317 nan 8.380 nan 0.000 0.430 141 Q N -0.481 119.297 119.800 -0.037 0.000 2.123 141 Q HA 0.055 4.394 4.340 -0.001 0.000 0.196 141 Q C 0.470 176.417 176.000 -0.088 0.000 0.958 141 Q CA 1.077 56.861 55.803 -0.031 0.000 0.841 141 Q CB -0.092 28.673 28.738 0.045 0.000 0.915 141 Q HN 0.418 nan 8.270 nan 0.000 0.455 142 T N -1.651 112.803 114.554 -0.166 0.000 3.401 142 T HA 0.309 4.658 4.350 -0.001 0.000 0.341 142 T C -2.307 172.156 174.700 -0.394 0.000 1.674 142 T CA -1.612 60.367 62.100 -0.202 0.000 1.600 142 T CB 1.337 70.153 68.868 -0.086 0.000 0.974 142 T HN -0.085 nan 8.240 nan 0.000 0.672 143 P HA -0.061 nan 4.420 nan 0.000 0.217 143 P C 1.245 178.262 177.300 -0.472 0.000 1.150 143 P CA 0.979 63.663 63.100 -0.693 0.000 0.832 143 P CB 0.227 31.549 31.700 -0.632 0.000 0.787 144 N N -0.125 118.404 118.700 -0.285 0.000 2.142 144 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 144 N C 2.004 177.410 175.510 -0.173 0.000 1.023 144 N CA 0.889 53.821 53.050 -0.197 0.000 0.852 144 N CB -0.657 37.748 38.487 -0.136 0.000 0.998 144 N HN 0.198 nan 8.380 nan 0.000 0.424 145 R N 0.955 121.363 120.500 -0.152 0.000 2.075 145 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 145 R C 2.033 178.280 176.300 -0.089 0.000 1.126 145 R CA 1.256 57.318 56.100 -0.064 0.000 0.963 145 R CB -0.197 30.122 30.300 0.031 0.000 0.858 145 R HN 0.131 nan 8.270 nan 0.000 0.435 146 A N 1.528 124.126 122.820 -0.370 0.000 1.883 146 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 146 A C 2.039 179.500 177.584 -0.205 0.000 1.186 146 A CA 1.827 53.440 52.037 -0.707 0.000 0.624 146 A CB -0.432 17.777 19.000 -1.319 0.000 0.822 146 A HN 0.376 nan 8.150 nan 0.000 0.444 147 K N -0.758 119.558 120.400 -0.141 0.000 2.063 147 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 147 K C 2.354 178.961 176.600 0.011 0.000 1.048 147 K CA 1.580 57.874 56.287 0.012 0.000 0.928 147 K CB -0.205 32.282 32.500 -0.022 0.000 0.713 147 K HN 0.412 nan 8.250 nan 0.000 0.442 148 R N 0.351 120.817 120.500 -0.058 0.000 2.073 148 R HA -0.108 4.232 4.340 -0.001 0.000 0.234 148 R C 2.326 178.675 176.300 0.082 0.000 1.134 148 R CA 1.360 57.388 56.100 -0.120 0.000 0.952 148 R CB -0.444 29.623 30.300 -0.388 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.367 121.402 119.914 0.203 0.000 2.358 149 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 149 V C 2.277 178.527 176.094 0.260 0.000 1.047 149 V CA 1.636 64.098 62.300 0.270 0.000 1.035 149 V CB -0.366 31.741 31.823 0.473 0.000 0.658 149 V HN 0.272 nan 8.190 nan 0.000 0.452 150 I N 0.028 120.816 120.570 0.362 0.000 2.226 150 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 150 I C 2.515 178.781 176.117 0.247 0.000 1.100 150 I CA 1.836 63.377 61.300 0.401 0.000 1.374 150 I CB -0.578 37.614 38.000 0.321 0.000 1.057 150 I HN 0.310 nan 8.210 nan 0.000 0.413 151 T N -0.117 114.520 114.554 0.138 0.000 2.833 151 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 151 T C 1.873 176.585 174.700 0.020 0.000 1.054 151 T CA 1.846 63.989 62.100 0.071 0.000 1.135 151 T CB -0.253 68.634 68.868 0.032 0.000 0.869 151 T HN 0.381 nan 8.240 nan 0.000 0.466 152 T N 1.544 116.094 114.554 -0.006 0.000 2.777 152 T HA -0.010 4.339 4.350 -0.001 0.000 0.266 152 T C 1.518 176.070 174.700 -0.247 0.000 1.040 152 T CA 0.923 62.921 62.100 -0.169 0.000 1.141 152 T CB -0.410 68.331 68.868 -0.213 0.000 0.868 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 F N 1.261 121.150 119.950 -0.101 0.000 2.186 153 F HA 0.116 4.643 4.527 -0.000 0.000 0.299 153 F C 2.569 178.232 175.800 -0.228 0.000 1.090 153 F CA 0.604 58.512 58.000 -0.153 0.000 1.307 153 F CB -0.379 38.640 39.000 0.031 0.000 1.019 153 F HN -0.032 nan 8.300 nan 0.000 0.489 154 R N -0.142 120.428 120.500 0.117 0.000 2.073 154 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 154 R C 2.196 178.436 176.300 -0.101 0.000 1.134 154 R CA 2.089 58.237 56.100 0.080 0.000 0.952 154 R CB -0.402 29.968 30.300 0.116 0.000 0.850 154 R HN 0.415 nan 8.270 nan 0.000 0.433 155 T N -4.509 109.954 114.554 -0.151 0.000 3.040 155 T HA 0.173 4.522 4.350 -0.001 0.000 0.252 155 T C 1.272 175.793 174.700 -0.299 0.000 1.064 155 T CA 0.620 62.612 62.100 -0.180 0.000 1.110 155 T CB 0.638 69.447 68.868 -0.099 0.000 0.921 155 T HN 0.392 nan 8.240 nan 0.000 0.480 156 G N 1.750 110.309 108.800 -0.402 0.000 2.160 156 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.251 156 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.251 156 G C 0.234 174.894 174.900 -0.400 0.000 1.008 156 G CA 0.842 45.670 45.100 -0.454 0.000 0.724 156 G HN 1.293 nan 8.290 nan 0.000 0.514 157 T N -4.713 109.631 114.554 -0.351 0.000 2.888 157 T HA 0.588 4.938 4.350 -0.001 0.000 0.288 157 T C 0.395 174.913 174.700 -0.305 0.000 1.063 157 T CA -0.499 61.421 62.100 -0.300 0.000 1.010 157 T CB 1.318 70.121 68.868 -0.107 0.000 1.214 157 T HN 0.298 nan 8.240 nan 0.000 0.533 158 W N 0.229 121.530 121.300 0.002 0.000 3.388 158 W HA 0.237 4.897 4.660 -0.000 0.000 0.324 158 W C 0.935 177.514 176.519 0.100 0.000 1.250 158 W CA -0.610 56.774 57.345 0.065 0.000 1.809 158 W CB 0.071 29.549 29.460 0.030 0.000 1.083 158 W HN 0.727 nan 8.180 nan 0.000 0.685 159 D N 1.003 121.528 120.400 0.208 0.000 2.172 159 D HA -0.238 4.402 4.640 -0.001 0.000 0.196 159 D C 2.219 178.586 176.300 0.112 0.000 0.999 159 D CA 1.820 55.903 54.000 0.137 0.000 0.856 159 D CB -0.548 40.289 40.800 0.062 0.000 0.934 159 D HN 0.201 nan 8.370 nan 0.000 0.453 160 A N -0.598 122.276 122.820 0.091 0.000 2.121 160 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 160 A C 1.310 178.769 177.584 -0.208 0.000 1.154 160 A CA 0.852 52.841 52.037 -0.080 0.000 0.679 160 A CB -0.548 18.348 19.000 -0.173 0.000 0.795 160 A HN 0.294 nan 8.150 nan 0.000 0.458 161 Y N -0.414 119.952 120.300 0.110 0.000 2.467 161 Y HA 0.250 4.799 4.550 -0.001 0.000 0.250 161 Y C 0.913 176.840 175.900 0.044 0.000 1.155 161 Y CA -0.039 58.111 58.100 0.083 0.000 1.249 161 Y CB 0.322 38.850 38.460 0.113 0.000 1.146 161 Y HN 0.143 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.156 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.556 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543