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 1cu2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPVYDS 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 0.000 175.764 176.300 -0.894 0.000 1.140 1 M CA 0.000 54.758 55.300 -0.903 0.000 0.988 1 M CB 0.000 31.643 32.600 -1.595 0.000 1.302 2 N N 1.806 120.052 118.700 -0.757 0.000 3.106 2 N HA 0.438 5.177 4.740 -0.002 0.000 0.253 2 N C -0.171 175.181 175.510 -0.263 0.000 1.506 2 N CA -0.693 52.145 53.050 -0.353 0.000 0.876 2 N CB 0.254 38.699 38.487 -0.070 0.000 1.452 2 N HN 0.601 nan 8.380 nan 0.000 0.542 3 I N -0.298 120.230 120.570 -0.069 0.000 2.248 3 I HA -0.048 4.121 4.170 -0.002 0.000 0.248 3 I C 1.083 177.049 176.117 -0.252 0.000 1.107 3 I CA 1.481 62.680 61.300 -0.168 0.000 1.373 3 I CB -0.532 37.317 38.000 -0.253 0.000 1.055 3 I HN 0.606 nan 8.210 nan 0.000 0.418 4 F N 0.844 120.721 119.950 -0.122 0.000 2.113 4 F HA -0.133 4.393 4.527 -0.001 0.000 0.297 4 F C 2.499 178.339 175.800 0.066 0.000 1.103 4 F CA 1.734 59.713 58.000 -0.035 0.000 1.248 4 F CB -0.706 38.254 39.000 -0.066 0.000 0.999 4 F HN 0.087 nan 8.300 nan 0.000 0.475 5 E N -0.033 120.229 120.200 0.103 0.000 2.110 5 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 5 E C 2.186 178.732 176.600 -0.089 0.000 0.988 5 E CA 1.317 57.709 56.400 -0.014 0.000 0.804 5 E CB -0.308 29.303 29.700 -0.150 0.000 0.745 5 E HN 0.432 nan 8.360 nan 0.000 0.458 6 M N 0.765 120.231 119.600 -0.223 0.000 2.080 6 M HA -0.194 4.285 4.480 -0.002 0.000 0.260 6 M C 2.098 178.318 176.300 -0.132 0.000 1.068 6 M CA 1.559 56.654 55.300 -0.342 0.000 1.109 6 M CB -0.000 32.359 32.600 -0.401 0.000 1.342 6 M HN 0.112 nan 8.290 nan 0.000 0.405 7 L N -0.285 120.888 121.223 -0.083 0.000 2.141 7 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 7 L C 2.587 179.422 176.870 -0.058 0.000 1.094 7 L CA 0.947 55.739 54.840 -0.079 0.000 0.763 7 L CB -0.557 41.386 42.059 -0.193 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.437 8 R N 0.779 121.270 120.500 -0.015 0.000 2.115 8 R HA -0.110 4.229 4.340 -0.002 0.000 0.230 8 R C 1.976 178.248 176.300 -0.045 0.000 1.111 8 R CA 1.444 57.474 56.100 -0.117 0.000 0.976 8 R CB -0.418 29.852 30.300 -0.051 0.000 0.870 8 R HN 0.273 nan 8.270 nan 0.000 0.445 9 I N 0.361 120.942 120.570 0.019 0.000 2.286 9 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 9 I C 1.390 177.562 176.117 0.093 0.000 1.104 9 I CA 1.440 62.785 61.300 0.074 0.000 1.397 9 I CB -0.234 37.870 38.000 0.172 0.000 1.072 9 I HN 0.183 nan 8.210 nan 0.000 0.417 10 D N 0.364 120.841 120.400 0.128 0.000 2.178 10 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 10 D C 2.051 178.404 176.300 0.087 0.000 0.974 10 D CA 1.065 55.145 54.000 0.133 0.000 0.841 10 D CB 0.008 40.916 40.800 0.181 0.000 0.953 10 D HN 0.335 nan 8.370 nan 0.000 0.478 11 E N -0.147 120.084 120.200 0.051 0.000 2.340 11 E HA 0.220 4.569 4.350 -0.002 0.000 0.198 11 E C 1.377 177.991 176.600 0.023 0.000 0.961 11 E CA 0.499 56.945 56.400 0.077 0.000 0.905 11 E CB 0.818 30.574 29.700 0.094 0.000 0.884 11 E HN 0.186 nan 8.360 nan 0.000 0.491 12 G N 1.597 110.379 108.800 -0.031 0.000 2.693 12 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.226 12 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.226 12 G C -0.980 173.868 174.900 -0.087 0.000 1.354 12 G CA -0.118 44.943 45.100 -0.065 0.000 0.873 12 G HN 0.186 nan 8.290 nan 0.000 0.562 13 L N -0.213 120.955 121.223 -0.092 0.000 2.476 13 L HA 0.871 5.210 4.340 -0.002 0.000 0.269 13 L C -0.251 176.577 176.870 -0.070 0.000 0.965 13 L CA -0.709 54.090 54.840 -0.069 0.000 0.845 13 L CB 1.791 43.808 42.059 -0.070 0.000 1.259 13 L HN 0.861 nan 8.230 nan 0.000 0.403 14 R N 5.194 125.680 120.500 -0.023 0.000 2.628 14 R HA 0.526 4.865 4.340 -0.002 0.000 0.288 14 R C -0.069 176.289 176.300 0.096 0.000 0.980 14 R CA -0.733 55.353 56.100 -0.023 0.000 0.891 14 R CB 2.051 32.231 30.300 -0.200 0.000 1.188 14 R HN 0.726 nan 8.270 nan 0.000 0.450 15 L N 1.401 122.665 121.223 0.069 0.000 2.585 15 L HA 0.204 4.543 4.340 -0.002 0.000 0.226 15 L C -0.122 176.805 176.870 0.094 0.000 1.113 15 L CA 0.560 55.446 54.840 0.077 0.000 0.876 15 L CB 0.016 42.100 42.059 0.042 0.000 1.072 15 L HN 0.322 nan 8.230 nan 0.000 0.468 16 K N 0.143 120.618 120.400 0.125 0.000 2.208 16 K HA 0.479 4.798 4.320 -0.002 0.000 0.247 16 K C -0.259 176.470 176.600 0.215 0.000 0.953 16 K CA -0.622 55.743 56.287 0.131 0.000 0.837 16 K CB 2.076 34.641 32.500 0.108 0.000 1.131 16 K HN -0.129 nan 8.250 nan 0.000 0.431 17 I N 3.340 124.000 120.570 0.150 0.000 2.919 17 I HA -0.113 4.056 4.170 -0.002 0.000 0.303 17 I C -0.169 176.108 176.117 0.267 0.000 1.221 17 I CA 0.652 62.040 61.300 0.147 0.000 1.444 17 I CB -0.214 37.817 38.000 0.051 0.000 1.331 17 I HN 0.599 nan 8.210 nan 0.000 0.572 18 Y N 4.100 124.505 120.300 0.175 0.000 2.689 18 Y HA 0.612 5.161 4.550 -0.002 0.000 0.333 18 Y C -1.194 174.802 175.900 0.160 0.000 1.190 18 Y CA -1.554 56.638 58.100 0.154 0.000 1.063 18 Y CB 0.917 39.431 38.460 0.090 0.000 1.294 18 Y HN 0.249 nan 8.280 nan 0.000 0.466 19 K N 2.153 122.662 120.400 0.182 0.000 2.156 19 K HA 0.212 4.531 4.320 -0.002 0.000 0.271 19 K C -0.864 175.798 176.600 0.103 0.000 0.995 19 K CA -0.754 55.517 56.287 -0.027 0.000 0.890 19 K CB 1.227 33.658 32.500 -0.116 0.000 1.073 19 K HN 0.859 nan 8.250 nan 0.000 0.454 20 D N 0.458 120.855 120.400 -0.005 0.000 2.376 20 D HA -0.066 4.573 4.640 -0.002 0.000 0.268 20 D C 1.131 177.451 176.300 0.034 0.000 1.252 20 D CA -0.155 53.911 54.000 0.110 0.000 1.041 20 D CB -0.126 40.733 40.800 0.099 0.000 1.109 20 D HN 0.553 nan 8.370 nan 0.000 0.552 21 T N -3.216 111.365 114.554 0.046 0.000 2.962 21 T HA -0.096 4.253 4.350 -0.002 0.000 0.270 21 T C 0.996 175.648 174.700 -0.079 0.000 1.088 21 T CA 0.734 62.834 62.100 -0.000 0.000 1.127 21 T CB -0.231 68.656 68.868 0.030 0.000 0.883 21 T HN 0.401 nan 8.240 nan 0.000 0.493 22 E N 1.052 121.157 120.200 -0.159 0.000 2.479 22 E HA 0.254 4.603 4.350 -0.002 0.000 0.193 22 E C 1.567 177.792 176.600 -0.625 0.000 1.049 22 E CA 0.501 56.685 56.400 -0.361 0.000 0.870 22 E CB 0.046 29.483 29.700 -0.438 0.000 0.944 22 E HN 0.724 nan 8.360 nan 0.000 0.492 23 G N 1.184 109.716 108.800 -0.448 0.000 2.132 23 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.234 23 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.234 23 G C -0.171 174.439 174.900 -0.483 0.000 0.989 23 G CA -0.022 44.830 45.100 -0.414 0.000 0.676 23 G HN 0.289 nan 8.290 nan 0.000 0.522 24 Y N -0.844 119.346 120.300 -0.183 0.000 2.387 24 Y HA 0.604 5.153 4.550 -0.002 0.000 0.330 24 Y C 0.873 176.629 175.900 -0.239 0.000 1.133 24 Y CA -1.435 56.531 58.100 -0.222 0.000 1.152 24 Y CB 0.932 39.325 38.460 -0.111 0.000 1.215 24 Y HN 0.147 nan 8.280 nan 0.000 0.466 25 Y N 1.469 121.828 120.300 0.097 0.000 2.465 25 Y HA 0.223 4.772 4.550 -0.002 0.000 0.331 25 Y C 0.448 176.263 175.900 -0.142 0.000 1.102 25 Y CA 0.293 58.362 58.100 -0.052 0.000 1.358 25 Y CB 0.702 39.152 38.460 -0.018 0.000 1.213 25 Y HN 0.548 nan 8.280 nan 0.000 0.525 26 T N 4.441 118.890 114.554 -0.174 0.000 2.841 26 T HA 0.677 5.027 4.350 -0.002 0.000 0.296 26 T C -1.393 173.070 174.700 -0.394 0.000 1.166 26 T CA -0.704 61.187 62.100 -0.349 0.000 1.007 26 T CB 2.131 70.622 68.868 -0.628 0.000 1.253 26 T HN 0.523 nan 8.240 nan 0.000 0.511 27 I N -0.608 119.908 120.570 -0.090 0.000 3.093 27 I HA 0.592 4.761 4.170 -0.002 0.000 0.308 27 I C 0.397 176.692 176.117 0.297 0.000 1.303 27 I CA 0.440 61.831 61.300 0.152 0.000 0.975 27 I CB 1.665 39.745 38.000 0.133 0.000 1.286 27 I HN 0.952 nan 8.210 nan 0.000 0.459 28 G N 4.035 113.013 108.800 0.295 0.000 2.527 28 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.268 28 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.268 28 G C -0.164 174.848 174.900 0.188 0.000 1.175 28 G CA 0.190 45.407 45.100 0.195 0.000 0.962 28 G HN 0.782 nan 8.290 nan 0.000 0.560 29 I N 2.726 123.360 120.570 0.107 0.000 2.234 29 I HA 0.460 4.629 4.170 -0.002 0.000 0.287 29 I C 1.444 177.703 176.117 0.236 0.000 1.131 29 I CA 0.892 62.181 61.300 -0.019 0.000 1.335 29 I CB 0.045 37.711 38.000 -0.556 0.000 1.511 29 I HN 1.841 nan 8.210 nan 0.000 0.588 30 G N 2.689 111.688 108.800 0.332 0.000 2.198 30 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.257 30 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.257 30 G C 0.120 175.181 174.900 0.269 0.000 1.042 30 G CA -0.042 45.286 45.100 0.380 0.000 0.791 30 G HN 0.741 nan 8.290 nan 0.000 0.502 31 H N -0.324 118.836 119.070 0.149 0.000 2.761 31 H HA 0.541 5.096 4.556 -0.002 0.000 0.284 31 H C 0.630 175.951 175.328 -0.012 0.000 1.105 31 H CA -0.868 55.210 56.048 0.051 0.000 1.352 31 H CB 0.463 30.277 29.762 0.088 0.000 1.423 31 H HN 0.375 nan 8.280 nan 0.000 0.464 32 L N 5.677 126.623 121.223 -0.462 0.000 2.462 32 L HA 0.069 4.408 4.340 -0.002 0.000 0.272 32 L C -0.165 176.506 176.870 -0.332 0.000 1.166 32 L CA 0.489 55.145 54.840 -0.306 0.000 0.880 32 L CB 0.255 42.162 42.059 -0.253 0.000 1.142 32 L HN 0.878 nan 8.230 nan 0.000 0.473 33 L N 3.107 124.264 121.223 -0.111 0.000 2.221 33 L HA 0.246 4.585 4.340 -0.002 0.000 0.202 33 L C 0.772 177.617 176.870 -0.042 0.000 1.074 33 L CA 0.722 55.549 54.840 -0.021 0.000 0.795 33 L CB 0.036 42.129 42.059 0.055 0.000 0.960 33 L HN 0.804 nan 8.230 nan 0.000 0.458 34 T N -1.823 112.712 114.554 -0.033 0.000 2.893 34 T HA 0.187 4.536 4.350 -0.002 0.000 0.337 34 T C -0.435 174.189 174.700 -0.126 0.000 1.587 34 T CA -0.653 61.413 62.100 -0.058 0.000 1.066 34 T CB 1.439 70.317 68.868 0.017 0.000 1.414 34 T HN -0.012 nan 8.240 nan 0.000 0.488 35 K N 1.161 121.401 120.400 -0.267 0.000 2.404 35 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 35 K C 0.937 177.482 176.600 -0.091 0.000 1.023 35 K CA -0.087 55.894 56.287 -0.510 0.000 1.094 35 K CB 0.349 32.413 32.500 -0.727 0.000 0.841 35 K HN 0.454 nan 8.250 nan 0.000 0.523 36 S N 1.864 117.574 115.700 0.017 0.000 2.576 36 S HA 0.133 4.602 4.470 -0.002 0.000 0.276 36 S C -1.836 172.894 174.600 0.216 0.000 1.339 36 S CA -1.344 56.914 58.200 0.096 0.000 1.039 36 S CB 0.785 64.024 63.200 0.065 0.000 0.902 36 S HN -0.073 nan 8.310 nan 0.000 0.516 37 P HA 0.121 nan 4.420 nan 0.000 0.249 37 P C 0.026 177.521 177.300 0.324 0.000 1.229 37 P CA 0.150 63.378 63.100 0.214 0.000 0.788 37 P CB -0.009 31.762 31.700 0.119 0.000 1.072 38 S N 0.451 116.296 115.700 0.241 0.000 2.474 38 S HA 0.181 4.650 4.470 -0.002 0.000 0.276 38 S C 1.056 175.655 174.600 -0.001 0.000 1.227 38 S CA -0.632 57.646 58.200 0.131 0.000 1.050 38 S CB 0.102 63.332 63.200 0.050 0.000 0.939 38 S HN -0.136 nan 8.310 nan 0.000 0.490 39 L N 6.106 127.255 121.223 -0.123 0.000 2.156 39 L HA 0.069 4.408 4.340 -0.002 0.000 0.208 39 L C 1.814 178.517 176.870 -0.278 0.000 1.095 39 L CA 1.700 56.265 54.840 -0.459 0.000 0.770 39 L CB -0.645 41.228 42.059 -0.310 0.000 0.914 39 L HN 0.624 nan 8.230 nan 0.000 0.439 40 N N 0.234 118.853 118.700 -0.135 0.000 2.106 40 N HA -0.111 4.628 4.740 -0.002 0.000 0.188 40 N C 1.892 177.351 175.510 -0.084 0.000 1.029 40 N CA 1.534 54.530 53.050 -0.090 0.000 0.848 40 N CB -0.510 37.950 38.487 -0.045 0.000 1.007 40 N HN 0.476 nan 8.380 nan 0.000 0.423 41 A N 1.091 123.871 122.820 -0.066 0.000 1.892 41 A HA -0.100 4.220 4.320 -0.002 0.000 0.218 41 A C 2.369 179.914 177.584 -0.065 0.000 1.188 41 A CA 2.260 54.271 52.037 -0.043 0.000 0.631 41 A CB -0.983 18.012 19.000 -0.008 0.000 0.822 41 A HN 0.337 nan 8.150 nan 0.000 0.447 42 A N -0.519 122.223 122.820 -0.130 0.000 1.877 42 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 42 A C 2.118 179.632 177.584 -0.117 0.000 1.186 42 A CA 1.991 53.939 52.037 -0.149 0.000 0.620 42 A CB -0.446 18.305 19.000 -0.415 0.000 0.822 42 A HN 0.528 nan 8.150 nan 0.000 0.443 43 K N -0.455 119.859 120.400 -0.142 0.000 2.211 43 K HA -0.072 4.247 4.320 -0.002 0.000 0.203 43 K C 2.383 178.954 176.600 -0.050 0.000 1.050 43 K CA 1.145 57.380 56.287 -0.088 0.000 0.945 43 K CB -0.109 32.339 32.500 -0.086 0.000 0.732 43 K HN 0.480 nan 8.250 nan 0.000 0.451 44 S N 0.761 116.432 115.700 -0.047 0.000 2.357 44 S HA -0.116 4.354 4.470 -0.002 0.000 0.221 44 S C 1.721 176.312 174.600 -0.015 0.000 1.031 44 S CA 0.988 59.171 58.200 -0.027 0.000 0.982 44 S CB -0.049 63.136 63.200 -0.025 0.000 0.853 44 S HN 0.187 nan 8.310 nan 0.000 0.458 45 E N 0.981 121.174 120.200 -0.012 0.000 2.110 45 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 45 E C 2.039 178.652 176.600 0.021 0.000 0.988 45 E CA 0.819 57.224 56.400 0.009 0.000 0.804 45 E CB -0.541 29.168 29.700 0.015 0.000 0.745 45 E HN 0.489 nan 8.360 nan 0.000 0.458 46 L N 1.675 122.904 121.223 0.010 0.000 2.056 46 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 46 L C 1.478 178.349 176.870 0.001 0.000 1.078 46 L CA 1.856 56.706 54.840 0.016 0.000 0.749 46 L CB -0.413 41.650 42.059 0.005 0.000 0.901 46 L HN -0.125 nan 8.230 nan 0.000 0.433 47 D N -0.281 120.116 120.400 -0.005 0.000 2.144 47 D HA -0.208 4.431 4.640 -0.002 0.000 0.200 47 D C 2.106 178.403 176.300 -0.005 0.000 0.978 47 D CA 1.273 55.269 54.000 -0.007 0.000 0.833 47 D CB -0.005 40.790 40.800 -0.009 0.000 0.961 47 D HN 0.414 nan 8.370 nan 0.000 0.470 48 K N 0.751 121.150 120.400 -0.001 0.000 2.097 48 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 48 K C 1.930 178.532 176.600 0.002 0.000 1.049 48 K CA 1.272 57.560 56.287 0.001 0.000 0.933 48 K CB 0.002 32.506 32.500 0.005 0.000 0.717 48 K HN 0.010 nan 8.250 nan 0.000 0.442 49 A N 0.874 123.696 122.820 0.004 0.000 1.930 49 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 49 A C 1.924 179.489 177.584 -0.031 0.000 1.175 49 A CA 1.086 53.117 52.037 -0.011 0.000 0.627 49 A CB -0.270 18.715 19.000 -0.025 0.000 0.815 49 A HN 0.303 nan 8.150 nan 0.000 0.443 50 I N -1.501 119.054 120.570 -0.026 0.000 3.035 50 I HA 0.118 4.287 4.170 -0.002 0.000 0.271 50 I C 1.737 177.847 176.117 -0.013 0.000 1.190 50 I CA 1.344 62.630 61.300 -0.024 0.000 1.472 50 I CB -1.435 36.553 38.000 -0.020 0.000 1.116 50 I HN 0.509 nan 8.210 nan 0.000 0.443 51 G N 3.044 111.839 108.800 -0.009 0.000 2.171 51 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.238 51 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.238 51 G C 0.334 175.231 174.900 -0.005 0.000 1.039 51 G CA 0.493 45.589 45.100 -0.006 0.000 0.759 51 G HN 0.609 nan 8.290 nan 0.000 0.501 52 R N -2.160 118.337 120.500 -0.005 0.000 2.741 52 R HA 0.469 4.808 4.340 -0.002 0.000 0.274 52 R C -1.371 174.926 176.300 -0.005 0.000 1.029 52 R CA -0.989 55.108 56.100 -0.004 0.000 0.880 52 R CB 0.119 30.417 30.300 -0.003 0.000 1.264 52 R HN 0.016 nan 8.270 nan 0.000 0.465 53 N N 0.692 119.390 118.700 -0.005 0.000 2.439 53 N HA 0.088 4.827 4.740 -0.002 0.000 0.243 53 N C 0.519 176.027 175.510 -0.005 0.000 1.088 53 N CA 0.253 53.300 53.050 -0.006 0.000 0.940 53 N CB 1.375 39.859 38.487 -0.005 0.000 1.180 53 N HN 0.653 nan 8.380 nan 0.000 0.505 54 T N -0.276 114.275 114.554 -0.005 0.000 3.044 54 T HA 0.063 4.412 4.350 -0.002 0.000 0.255 54 T C 0.874 175.573 174.700 -0.002 0.000 1.073 54 T CA 0.038 62.137 62.100 -0.002 0.000 1.125 54 T CB -0.075 68.793 68.868 -0.001 0.000 0.908 54 T HN 0.476 nan 8.240 nan 0.000 0.480 55 N N 0.776 119.472 118.700 -0.007 0.000 2.776 55 N HA -0.150 4.589 4.740 -0.002 0.000 0.250 55 N C 0.920 176.427 175.510 -0.006 0.000 1.112 55 N CA 1.486 54.532 53.050 -0.007 0.000 0.733 55 N CB -1.550 36.935 38.487 -0.003 0.000 1.097 55 N HN 1.132 nan 8.380 nan 0.000 0.558 56 G N -2.908 105.888 108.800 -0.007 0.000 2.143 56 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.249 56 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.249 56 G C -0.142 174.771 174.900 0.023 0.000 0.981 56 G CA 0.362 45.462 45.100 -0.001 0.000 0.665 56 G HN 0.853 nan 8.290 nan 0.000 0.528 57 V N 1.643 121.569 119.914 0.021 0.000 2.709 57 V HA 0.813 4.932 4.120 -0.002 0.000 0.308 57 V C 0.456 176.565 176.094 0.025 0.000 1.062 57 V CA -0.425 61.893 62.300 0.030 0.000 0.901 57 V CB 1.963 33.800 31.823 0.023 0.000 1.003 57 V HN 0.735 nan 8.190 nan 0.000 0.425 58 I N 0.640 121.228 120.570 0.031 0.000 3.239 58 I HA 0.895 5.064 4.170 -0.002 0.000 0.314 58 I C 0.180 176.311 176.117 0.023 0.000 1.126 58 I CA -0.667 60.647 61.300 0.023 0.000 0.973 58 I CB 2.494 40.508 38.000 0.023 0.000 1.252 58 I HN 0.657 nan 8.210 nan 0.000 0.463 59 T N -1.437 113.128 114.554 0.018 0.000 2.897 59 T HA 0.325 4.674 4.350 -0.002 0.000 0.278 59 T C 0.773 175.485 174.700 0.020 0.000 0.981 59 T CA -0.478 61.632 62.100 0.016 0.000 0.973 59 T CB 1.804 70.678 68.868 0.011 0.000 1.092 59 T HN 0.885 nan 8.240 nan 0.000 0.543 60 K N 0.021 120.431 120.400 0.017 0.000 2.063 60 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 60 K C 1.520 178.135 176.600 0.025 0.000 1.048 60 K CA 1.905 58.203 56.287 0.018 0.000 0.928 60 K CB -0.398 32.108 32.500 0.011 0.000 0.713 60 K HN 0.597 nan 8.250 nan 0.000 0.442 61 D N 0.671 121.082 120.400 0.019 0.000 2.117 61 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 61 D C 1.710 178.028 176.300 0.029 0.000 0.987 61 D CA 1.244 55.256 54.000 0.022 0.000 0.829 61 D CB -0.036 40.772 40.800 0.012 0.000 0.961 61 D HN 0.354 nan 8.370 nan 0.000 0.460 62 E N 0.334 120.547 120.200 0.022 0.000 2.077 62 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 62 E C 2.109 178.727 176.600 0.031 0.000 0.989 62 E CA 1.014 57.424 56.400 0.018 0.000 0.800 62 E CB -0.092 29.613 29.700 0.009 0.000 0.746 62 E HN 0.212 nan 8.360 nan 0.000 0.452 63 A N 1.393 124.238 122.820 0.042 0.000 1.908 63 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 63 A C 1.939 179.599 177.584 0.126 0.000 1.181 63 A CA 1.666 53.742 52.037 0.065 0.000 0.627 63 A CB -0.459 18.573 19.000 0.054 0.000 0.818 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 E N -0.817 119.458 120.200 0.125 0.000 2.150 64 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 64 E C 2.068 178.790 176.600 0.204 0.000 0.985 64 E CA 1.184 57.708 56.400 0.206 0.000 0.814 64 E CB -0.051 29.723 29.700 0.123 0.000 0.752 64 E HN 0.666 nan 8.360 nan 0.000 0.466 65 K N 0.777 121.247 120.400 0.117 0.000 2.062 65 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 65 K C 2.077 178.741 176.600 0.106 0.000 1.051 65 K CA 0.684 57.023 56.287 0.087 0.000 0.941 65 K CB 0.032 32.555 32.500 0.039 0.000 0.719 65 K HN 0.074 nan 8.250 nan 0.000 0.440 66 L N 0.360 121.633 121.223 0.082 0.000 2.042 66 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 66 L C 2.398 179.423 176.870 0.258 0.000 1.076 66 L CA 1.458 56.325 54.840 0.046 0.000 0.749 66 L CB -0.494 41.482 42.059 -0.138 0.000 0.893 66 L HN 0.263 nan 8.230 nan 0.000 0.432 67 F N 0.756 120.802 119.950 0.159 0.000 2.102 67 F HA -0.275 4.251 4.527 -0.001 0.000 0.298 67 F C 2.584 178.580 175.800 0.326 0.000 1.105 67 F CA 1.440 59.610 58.000 0.283 0.000 1.239 67 F CB -0.130 39.024 39.000 0.257 0.000 0.991 67 F HN 0.127 nan 8.300 nan 0.000 0.474 68 N N 0.459 119.313 118.700 0.256 0.000 2.104 68 N HA -0.241 4.498 4.740 -0.002 0.000 0.190 68 N C 1.737 177.329 175.510 0.137 0.000 1.024 68 N CA 1.886 55.041 53.050 0.174 0.000 0.853 68 N CB -0.367 38.186 38.487 0.110 0.000 1.008 68 N HN 0.561 nan 8.380 nan 0.000 0.424 69 Q N 0.334 120.215 119.800 0.135 0.000 2.084 69 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 69 Q C 1.215 177.285 176.000 0.117 0.000 0.978 69 Q CA 1.074 56.939 55.803 0.103 0.000 0.844 69 Q CB 0.003 28.794 28.738 0.089 0.000 0.898 69 Q HN 0.315 nan 8.270 nan 0.000 0.426 70 D N -0.084 120.431 120.400 0.191 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 70 D C 1.940 178.359 176.300 0.198 0.000 0.984 70 D CA 0.803 54.921 54.000 0.197 0.000 0.834 70 D CB -0.045 40.941 40.800 0.311 0.000 0.955 70 D HN 0.050 nan 8.370 nan 0.000 0.465 71 V N 1.155 121.150 119.914 0.135 0.000 2.358 71 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 71 V C 2.184 178.256 176.094 -0.036 0.000 1.047 71 V CA 1.625 63.894 62.300 -0.050 0.000 1.035 71 V CB -0.352 31.117 31.823 -0.590 0.000 0.658 71 V HN 0.089 nan 8.190 nan 0.000 0.452 72 D N 0.330 120.733 120.400 0.005 0.000 2.104 72 D HA -0.166 4.473 4.640 -0.002 0.000 0.194 72 D C 2.186 178.488 176.300 0.003 0.000 0.994 72 D CA 1.740 55.748 54.000 0.014 0.000 0.830 72 D CB -0.124 40.702 40.800 0.043 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.727 123.558 122.820 0.018 0.000 1.908 73 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 73 A C 2.414 179.989 177.584 -0.016 0.000 1.181 73 A CA 2.660 54.698 52.037 0.002 0.000 0.627 73 A CB -1.007 17.997 19.000 0.007 0.000 0.818 73 A HN 0.310 nan 8.150 nan 0.000 0.445 74 A N -0.611 122.212 122.820 0.005 0.000 1.883 74 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 74 A C 2.251 179.803 177.584 -0.053 0.000 1.186 74 A CA 1.900 53.937 52.037 0.001 0.000 0.624 74 A CB -1.013 18.043 19.000 0.093 0.000 0.822 74 A HN 0.422 nan 8.150 nan 0.000 0.444 75 V N -0.160 119.715 119.914 -0.066 0.000 2.295 75 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 75 V C 2.652 178.649 176.094 -0.161 0.000 1.049 75 V CA 2.405 64.624 62.300 -0.135 0.000 1.024 75 V CB -0.816 30.953 31.823 -0.090 0.000 0.648 75 V HN 0.539 nan 8.190 nan 0.000 0.447 76 R N 0.251 120.696 120.500 -0.093 0.000 2.115 76 R HA -0.038 4.301 4.340 -0.002 0.000 0.230 76 R C 2.438 178.686 176.300 -0.087 0.000 1.111 76 R CA 1.226 57.276 56.100 -0.083 0.000 0.976 76 R CB -0.825 29.448 30.300 -0.046 0.000 0.870 76 R HN 0.584 nan 8.270 nan 0.000 0.445 77 G N 1.039 109.791 108.800 -0.079 0.000 2.418 77 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 77 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 77 G C 1.427 176.271 174.900 -0.093 0.000 1.158 77 G CA 0.646 45.703 45.100 -0.071 0.000 0.771 77 G HN 0.171 nan 8.290 nan 0.000 0.545 78 I N 0.419 120.905 120.570 -0.140 0.000 2.163 78 I HA -0.162 4.007 4.170 -0.002 0.000 0.243 78 I C 2.676 178.679 176.117 -0.189 0.000 1.085 78 I CA 0.894 62.082 61.300 -0.186 0.000 1.347 78 I CB -0.175 37.612 38.000 -0.354 0.000 1.044 78 I HN 0.139 nan 8.210 nan 0.000 0.408 79 L N 0.079 121.171 121.223 -0.218 0.000 2.201 79 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 79 L C 2.441 179.264 176.870 -0.079 0.000 1.105 79 L CA 0.887 55.635 54.840 -0.153 0.000 0.775 79 L CB -0.551 41.427 42.059 -0.135 0.000 0.913 79 L HN 0.233 nan 8.230 nan 0.000 0.440 80 R N -0.351 120.107 120.500 -0.070 0.000 2.275 80 R HA 0.055 4.394 4.340 -0.002 0.000 0.199 80 R C 0.641 176.920 176.300 -0.034 0.000 0.989 80 R CA 0.036 56.111 56.100 -0.043 0.000 1.016 80 R CB -0.535 29.742 30.300 -0.038 0.000 0.918 80 R HN 0.314 nan 8.270 nan 0.000 0.473 81 N N 1.322 119.998 118.700 -0.040 0.000 2.408 81 N HA 0.104 4.844 4.740 -0.002 0.000 0.257 81 N C 0.600 176.102 175.510 -0.012 0.000 1.064 81 N CA 0.102 53.137 53.050 -0.025 0.000 0.952 81 N CB 1.594 40.065 38.487 -0.027 0.000 1.093 81 N HN 0.017 nan 8.380 nan 0.000 0.490 82 A N 4.596 127.413 122.820 -0.006 0.000 1.978 82 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 82 A C 1.766 179.355 177.584 0.009 0.000 1.170 82 A CA 1.473 53.511 52.037 0.002 0.000 0.636 82 A CB -0.029 18.971 19.000 0.001 0.000 0.810 82 A HN 0.695 nan 8.150 nan 0.000 0.448 83 K N -0.701 119.704 120.400 0.008 0.000 2.186 83 K HA 0.203 4.522 4.320 -0.002 0.000 0.202 83 K C 1.718 178.332 176.600 0.023 0.000 1.052 83 K CA 1.241 57.537 56.287 0.015 0.000 0.965 83 K CB -0.278 32.231 32.500 0.016 0.000 0.746 83 K HN 0.509 nan 8.250 nan 0.000 0.457 84 M N 0.241 119.852 119.600 0.019 0.000 2.466 84 M HA 0.078 4.557 4.480 -0.002 0.000 0.265 84 M C 2.111 178.448 176.300 0.063 0.000 1.122 84 M CA 0.738 56.059 55.300 0.035 0.000 1.157 84 M CB 0.008 32.617 32.600 0.015 0.000 1.352 84 M HN 0.029 nan 8.290 nan 0.000 0.464 85 K N 1.199 121.621 120.400 0.036 0.000 2.059 85 K HA -0.181 4.138 4.320 -0.002 0.000 0.212 85 K C -1.024 175.650 176.600 0.124 0.000 1.050 85 K CA 1.785 58.109 56.287 0.062 0.000 0.927 85 K CB -0.888 31.626 32.500 0.024 0.000 0.714 85 K HN 0.128 nan 8.250 nan 0.000 0.447 86 P HA -0.112 nan 4.420 nan 0.000 0.218 86 P C 1.452 178.805 177.300 0.090 0.000 1.149 86 P CA 0.959 64.105 63.100 0.075 0.000 0.817 86 P CB -0.003 31.723 31.700 0.044 0.000 0.785 87 V N -0.969 119.005 119.914 0.099 0.000 2.307 87 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 87 V C 2.481 178.667 176.094 0.152 0.000 1.045 87 V CA 1.766 64.129 62.300 0.105 0.000 1.024 87 V CB -1.562 30.316 31.823 0.092 0.000 0.651 87 V HN 0.005 nan 8.190 nan 0.000 0.449 88 Y N 1.383 121.712 120.300 0.048 0.000 2.128 88 Y HA -0.276 4.272 4.550 -0.003 0.000 0.284 88 Y C 2.397 178.328 175.900 0.052 0.000 1.154 88 Y CA 2.144 60.277 58.100 0.056 0.000 1.149 88 Y CB -0.243 38.240 38.460 0.039 0.000 0.976 88 Y HN 0.281 nan 8.280 nan 0.000 0.505 89 D N -0.713 119.814 120.400 0.212 0.000 2.218 89 D HA -0.156 4.483 4.640 -0.002 0.000 0.204 89 D C 2.373 178.685 176.300 0.021 0.000 0.976 89 D CA 1.467 55.525 54.000 0.096 0.000 0.853 89 D CB -0.351 40.519 40.800 0.117 0.000 0.939 89 D HN 0.496 nan 8.370 nan 0.000 0.481 90 S N -0.596 115.127 115.700 0.039 0.000 2.489 90 S HA -0.008 4.461 4.470 -0.002 0.000 0.228 90 S C 1.046 175.671 174.600 0.041 0.000 0.995 90 S CA -0.039 58.182 58.200 0.036 0.000 0.934 90 S CB -0.165 63.061 63.200 0.044 0.000 0.771 90 S HN 0.095 nan 8.310 nan 0.000 0.522 91 L N 2.934 124.158 121.223 0.002 0.000 2.421 91 L HA 0.350 4.689 4.340 -0.002 0.000 0.263 91 L C 0.687 177.521 176.870 -0.061 0.000 1.122 91 L CA -0.884 53.966 54.840 0.017 0.000 0.804 91 L CB 0.414 42.465 42.059 -0.014 0.000 1.150 91 L HN 0.391 nan 8.230 nan 0.000 0.457 92 D N 0.980 121.353 120.400 -0.044 0.000 2.384 92 D HA 0.077 4.716 4.640 -0.002 0.000 0.244 92 D C 0.743 176.953 176.300 -0.150 0.000 1.251 92 D CA -0.094 53.853 54.000 -0.088 0.000 0.961 92 D CB 1.350 42.096 40.800 -0.090 0.000 1.116 92 D HN 0.569 nan 8.370 nan 0.000 0.484 93 A N 0.665 123.409 122.820 -0.126 0.000 1.902 93 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 93 A C 2.399 179.884 177.584 -0.166 0.000 1.181 93 A CA 1.447 53.415 52.037 -0.116 0.000 0.623 93 A CB -0.889 18.090 19.000 -0.035 0.000 0.818 93 A HN 0.438 nan 8.150 nan 0.000 0.443 94 V N -0.003 119.750 119.914 -0.269 0.000 2.307 94 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 94 V C 2.619 178.399 176.094 -0.523 0.000 1.045 94 V CA 2.254 64.227 62.300 -0.546 0.000 1.024 94 V CB -0.819 30.555 31.823 -0.748 0.000 0.651 94 V HN 0.534 nan 8.190 nan 0.000 0.449 95 R N -0.360 119.912 120.500 -0.380 0.000 2.115 95 R HA -0.091 4.248 4.340 -0.002 0.000 0.230 95 R C 2.511 178.703 176.300 -0.180 0.000 1.111 95 R CA 1.125 57.054 56.100 -0.284 0.000 0.976 95 R CB -0.346 29.885 30.300 -0.115 0.000 0.870 95 R HN 0.454 nan 8.270 nan 0.000 0.445 96 R N 0.407 120.794 120.500 -0.188 0.000 2.105 96 R HA -0.135 4.204 4.340 -0.002 0.000 0.239 96 R C 2.290 178.562 176.300 -0.047 0.000 1.135 96 R CA 1.568 57.565 56.100 -0.172 0.000 0.967 96 R CB -0.344 29.726 30.300 -0.383 0.000 0.861 96 R HN 0.225 nan 8.270 nan 0.000 0.442 97 A N 0.794 123.545 122.820 -0.114 0.000 1.969 97 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 97 A C 2.298 179.791 177.584 -0.152 0.000 1.169 97 A CA 1.494 53.493 52.037 -0.063 0.000 0.635 97 A CB -0.468 18.558 19.000 0.043 0.000 0.810 97 A HN 0.407 nan 8.150 nan 0.000 0.445 98 A N -0.522 122.085 122.820 -0.356 0.000 1.933 98 A HA -0.013 4.306 4.320 -0.002 0.000 0.218 98 A C 2.095 179.486 177.584 -0.321 0.000 1.175 98 A CA 1.637 53.333 52.037 -0.568 0.000 0.628 98 A CB -0.513 17.596 19.000 -1.485 0.000 0.814 98 A HN 0.620 nan 8.150 nan 0.000 0.444 99 L N -0.143 121.051 121.223 -0.049 0.000 2.093 99 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 99 L C 2.157 179.093 176.870 0.109 0.000 1.085 99 L CA 1.486 56.463 54.840 0.228 0.000 0.755 99 L CB -0.333 41.940 42.059 0.357 0.000 0.904 99 L HN 0.427 nan 8.230 nan 0.000 0.435 100 I N -0.358 120.266 120.570 0.090 0.000 2.226 100 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 100 I C 2.351 178.497 176.117 0.049 0.000 1.100 100 I CA 1.284 62.620 61.300 0.060 0.000 1.374 100 I CB -0.636 37.385 38.000 0.034 0.000 1.057 100 I HN 0.424 nan 8.210 nan 0.000 0.413 101 N N 1.432 120.134 118.700 0.004 0.000 2.104 101 N HA -0.203 4.536 4.740 -0.002 0.000 0.190 101 N C 1.951 177.520 175.510 0.099 0.000 1.024 101 N CA 1.789 54.859 53.050 0.033 0.000 0.853 101 N CB -0.089 38.407 38.487 0.016 0.000 1.008 101 N HN 0.297 nan 8.380 nan 0.000 0.424 102 M N -0.144 119.466 119.600 0.017 0.000 2.117 102 M HA -0.123 4.356 4.480 -0.002 0.000 0.262 102 M C 2.229 178.479 176.300 -0.084 0.000 1.065 102 M CA 1.031 56.258 55.300 -0.122 0.000 1.114 102 M CB -0.159 32.232 32.600 -0.349 0.000 1.361 102 M HN -0.063 nan 8.290 nan 0.000 0.408 103 V N -0.168 119.733 119.914 -0.022 0.000 2.407 103 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 103 V C 2.102 178.233 176.094 0.061 0.000 1.055 103 V CA 1.755 64.049 62.300 -0.011 0.000 1.049 103 V CB -0.731 31.088 31.823 -0.006 0.000 0.662 103 V HN 0.385 nan 8.190 nan 0.000 0.455 104 F N 0.622 120.555 119.950 -0.028 0.000 2.171 104 F HA -0.226 4.299 4.527 -0.002 0.000 0.300 104 F C 2.514 178.332 175.800 0.030 0.000 1.090 104 F CA 2.322 60.328 58.000 0.011 0.000 1.293 104 F CB -0.098 38.926 39.000 0.040 0.000 1.013 104 F HN 0.159 nan 8.300 nan 0.000 0.486 105 Q N 0.113 120.091 119.800 0.296 0.000 2.062 105 Q HA -0.136 4.203 4.340 -0.002 0.000 0.196 105 Q C 1.978 178.030 176.000 0.086 0.000 0.967 105 Q CA 1.754 57.695 55.803 0.230 0.000 0.832 105 Q CB -0.074 28.831 28.738 0.278 0.000 0.899 105 Q HN 0.607 nan 8.270 nan 0.000 0.442 106 M N -2.161 117.448 119.600 0.015 0.000 2.313 106 M HA 0.393 4.872 4.480 -0.002 0.000 0.273 106 M C 0.497 176.779 176.300 -0.031 0.000 1.049 106 M CA 0.584 55.877 55.300 -0.012 0.000 1.004 106 M CB 1.187 33.762 32.600 -0.041 0.000 1.461 106 M HN 0.112 nan 8.290 nan 0.000 0.514 107 G N 1.924 110.693 108.800 -0.051 0.000 2.755 107 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.686 107 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.686 107 G C -0.105 174.768 174.900 -0.045 0.000 1.427 107 G CA 0.069 45.136 45.100 -0.055 0.000 0.873 107 G HN 0.539 nan 8.290 nan 0.000 0.580 108 E N -0.265 119.910 120.200 -0.042 0.000 2.085 108 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 108 E C 2.839 179.430 176.600 -0.015 0.000 0.994 108 E CA 2.365 58.745 56.400 -0.034 0.000 0.801 108 E CB -0.187 29.493 29.700 -0.033 0.000 0.743 108 E HN 0.811 nan 8.360 nan 0.000 0.453 109 T N -1.053 113.496 114.554 -0.009 0.000 2.555 109 T HA -0.215 4.134 4.350 -0.002 0.000 0.264 109 T C 2.021 176.743 174.700 0.038 0.000 1.083 109 T CA 1.362 63.468 62.100 0.010 0.000 1.179 109 T CB -1.487 67.383 68.868 0.003 0.000 0.863 109 T HN 0.290 nan 8.240 nan 0.000 0.412 110 G N 1.165 109.988 108.800 0.039 0.000 2.556 110 G HA2 -0.230 3.730 3.960 -0.002 0.000 0.220 110 G HA3 -0.230 3.730 3.960 -0.002 0.000 0.220 110 G C 1.715 176.705 174.900 0.150 0.000 1.156 110 G CA 1.465 46.620 45.100 0.091 0.000 0.766 110 G HN 0.515 nan 8.290 nan 0.000 0.583 111 V N 1.290 121.208 119.914 0.005 0.000 2.488 111 V HA 0.030 4.149 4.120 -0.002 0.000 0.246 111 V C 3.254 179.407 176.094 0.098 0.000 1.046 111 V CA 1.635 63.886 62.300 -0.080 0.000 1.053 111 V CB -0.741 30.962 31.823 -0.200 0.000 0.679 111 V HN 0.489 nan 8.190 nan 0.000 0.458 112 A N 0.738 123.598 122.820 0.066 0.000 2.131 112 A HA -0.085 4.234 4.320 -0.002 0.000 0.220 112 A C 2.115 179.760 177.584 0.101 0.000 1.158 112 A CA 1.637 53.713 52.037 0.066 0.000 0.665 112 A CB -0.791 18.225 19.000 0.028 0.000 0.795 112 A HN 0.574 nan 8.150 nan 0.000 0.460 113 G N -2.457 106.437 108.800 0.157 0.000 3.088 113 G HA2 0.265 4.224 3.960 -0.002 0.000 0.212 113 G HA3 0.265 4.224 3.960 -0.002 0.000 0.212 113 G C 0.305 175.241 174.900 0.060 0.000 1.173 113 G CA -0.204 44.956 45.100 0.099 0.000 0.779 113 G HN 0.412 nan 8.290 nan 0.000 0.540 114 F N 1.355 121.285 119.950 -0.033 0.000 2.980 114 F HA 0.198 4.723 4.527 -0.003 0.000 0.299 114 F C 2.041 177.821 175.800 -0.034 0.000 1.211 114 F CA -0.372 57.608 58.000 -0.033 0.000 1.328 114 F CB 0.220 39.183 39.000 -0.062 0.000 1.154 114 F HN -0.032 nan 8.300 nan 0.000 0.528 115 T N -0.193 114.405 114.554 0.074 0.000 2.624 115 T HA -0.260 4.089 4.350 -0.002 0.000 0.268 115 T C 2.027 176.741 174.700 0.024 0.000 1.041 115 T CA 1.834 63.958 62.100 0.041 0.000 1.159 115 T CB -0.118 68.755 68.868 0.008 0.000 0.863 115 T HN 0.363 nan 8.240 nan 0.000 0.434 116 N N 0.896 119.599 118.700 0.005 0.000 2.166 116 N HA -0.037 4.702 4.740 -0.002 0.000 0.186 116 N C 2.183 177.696 175.510 0.006 0.000 1.019 116 N CA 1.085 54.132 53.050 -0.005 0.000 0.856 116 N CB -0.451 38.024 38.487 -0.021 0.000 0.993 116 N HN 0.316 nan 8.380 nan 0.000 0.426 117 S N 1.468 117.195 115.700 0.044 0.000 2.368 117 S HA 0.037 4.506 4.470 -0.002 0.000 0.224 117 S C 2.197 176.785 174.600 -0.019 0.000 1.029 117 S CA 0.538 58.761 58.200 0.038 0.000 0.988 117 S CB -0.259 63.022 63.200 0.135 0.000 0.838 117 S HN 0.241 nan 8.310 nan 0.000 0.462 118 L N 1.168 122.396 121.223 0.009 0.000 2.042 118 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 118 L C 2.763 179.618 176.870 -0.024 0.000 1.076 118 L CA 1.421 56.252 54.840 -0.015 0.000 0.749 118 L CB -0.482 41.590 42.059 0.020 0.000 0.893 118 L HN 0.271 nan 8.230 nan 0.000 0.432 119 R N 0.208 120.696 120.500 -0.021 0.000 2.092 119 R HA -0.150 4.189 4.340 -0.002 0.000 0.231 119 R C 2.315 178.576 176.300 -0.065 0.000 1.119 119 R CA 1.382 57.461 56.100 -0.035 0.000 0.970 119 R CB -0.118 30.165 30.300 -0.029 0.000 0.864 119 R HN 0.283 nan 8.270 nan 0.000 0.440 120 M N 0.330 119.889 119.600 -0.069 0.000 2.132 120 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 120 M C 2.164 178.375 176.300 -0.148 0.000 1.065 120 M CA 1.469 56.707 55.300 -0.103 0.000 1.122 120 M CB -0.069 32.487 32.600 -0.074 0.000 1.365 120 M HN 0.190 nan 8.290 nan 0.000 0.411 121 L N -0.454 120.708 121.223 -0.102 0.000 2.046 121 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 121 L C 2.597 179.413 176.870 -0.089 0.000 1.077 121 L CA 1.418 56.225 54.840 -0.055 0.000 0.747 121 L CB -0.634 41.391 42.059 -0.057 0.000 0.896 121 L HN 0.384 nan 8.230 nan 0.000 0.432 122 Q N -0.021 119.740 119.800 -0.065 0.000 2.135 122 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 122 Q C 2.056 177.979 176.000 -0.127 0.000 0.981 122 Q CA 1.550 57.321 55.803 -0.053 0.000 0.856 122 Q CB 0.054 28.774 28.738 -0.029 0.000 0.902 122 Q HN 0.518 nan 8.270 nan 0.000 0.425 123 Q N -0.172 119.520 119.800 -0.180 0.000 2.472 123 Q HA -0.019 4.320 4.340 -0.002 0.000 0.208 123 Q C -0.354 175.409 176.000 -0.396 0.000 0.958 123 Q CA 0.452 56.121 55.803 -0.223 0.000 0.932 123 Q CB 0.377 29.006 28.738 -0.183 0.000 1.007 123 Q HN 0.259 nan 8.270 nan 0.000 0.508 124 K N 0.145 120.140 120.400 -0.674 0.000 3.192 124 K HA -0.188 4.131 4.320 -0.002 0.000 0.278 124 K C -0.664 175.115 176.600 -1.368 0.000 1.164 124 K CA 0.509 55.914 56.287 -1.469 0.000 0.816 124 K CB -1.382 30.559 32.500 -0.932 0.000 1.256 124 K HN 0.246 nan 8.250 nan 0.000 0.497 125 R N 0.415 120.434 120.500 -0.801 0.000 3.171 125 R HA 0.100 4.439 4.340 -0.002 0.000 0.241 125 R C 0.691 176.839 176.300 -0.253 0.000 1.421 125 R CA -0.270 55.555 56.100 -0.459 0.000 1.444 125 R CB -0.168 29.985 30.300 -0.246 0.000 1.247 125 R HN 0.287 nan 8.270 nan 0.000 0.636 126 W N 0.674 121.971 121.300 -0.004 0.000 2.379 126 W HA -0.132 4.528 4.660 -0.000 0.000 0.307 126 W C 1.319 177.846 176.519 0.013 0.000 1.200 126 W CA 0.194 57.544 57.345 0.008 0.000 1.297 126 W CB 0.015 29.491 29.460 0.026 0.000 1.140 126 W HN 0.367 nan 8.180 nan 0.000 0.507 127 D N 0.437 120.968 120.400 0.219 0.000 2.144 127 D HA -0.152 4.487 4.640 -0.002 0.000 0.199 127 D C 1.764 178.113 176.300 0.081 0.000 0.984 127 D CA 1.465 55.544 54.000 0.132 0.000 0.834 127 D CB -0.431 40.423 40.800 0.090 0.000 0.955 127 D HN 0.282 nan 8.370 nan 0.000 0.465 128 E N 0.524 120.752 120.200 0.047 0.000 2.077 128 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 128 E C 2.098 178.714 176.600 0.027 0.000 0.989 128 E CA 1.108 57.518 56.400 0.017 0.000 0.800 128 E CB -0.092 29.597 29.700 -0.019 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.368 124.213 122.820 0.042 0.000 1.933 129 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 129 A C 2.370 179.999 177.584 0.076 0.000 1.175 129 A CA 1.651 53.712 52.037 0.039 0.000 0.628 129 A CB -0.632 18.389 19.000 0.036 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.743 122.144 122.820 0.112 0.000 1.930 130 A HA 0.059 4.378 4.320 -0.002 0.000 0.217 130 A C 2.206 179.830 177.584 0.066 0.000 1.175 130 A CA 1.634 53.748 52.037 0.129 0.000 0.627 130 A CB -0.732 18.353 19.000 0.142 0.000 0.815 130 A HN 0.345 nan 8.150 nan 0.000 0.443 131 V N 0.986 120.922 119.914 0.036 0.000 2.358 131 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 131 V C 2.487 178.575 176.094 -0.010 0.000 1.047 131 V CA 2.027 64.321 62.300 -0.010 0.000 1.035 131 V CB -0.835 30.984 31.823 -0.007 0.000 0.658 131 V HN 0.742 nan 8.190 nan 0.000 0.452 132 N N 0.228 118.941 118.700 0.022 0.000 2.166 132 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 132 N C 1.877 177.441 175.510 0.089 0.000 1.019 132 N CA 1.311 54.378 53.050 0.029 0.000 0.856 132 N CB -0.057 38.446 38.487 0.027 0.000 0.993 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.740 122.060 121.223 0.163 0.000 2.191 133 L HA -0.095 4.244 4.340 -0.002 0.000 0.212 133 L C 2.447 179.514 176.870 0.329 0.000 1.103 133 L CA 1.018 56.078 54.840 0.366 0.000 0.769 133 L CB -0.292 42.030 42.059 0.439 0.000 0.908 133 L HN 0.175 nan 8.230 nan 0.000 0.438 134 A N -0.653 122.178 122.820 0.018 0.000 2.119 134 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 134 A C 1.312 178.755 177.584 -0.236 0.000 1.153 134 A CA 0.616 52.420 52.037 -0.388 0.000 0.692 134 A CB -0.193 18.318 19.000 -0.815 0.000 0.799 134 A HN 0.237 nan 8.150 nan 0.000 0.458 135 K N 2.017 122.382 120.400 -0.057 0.000 2.480 135 K HA 0.187 4.506 4.320 -0.002 0.000 0.241 135 K C -0.560 176.073 176.600 0.055 0.000 1.261 135 K CA 0.303 56.584 56.287 -0.010 0.000 1.193 135 K CB -0.398 32.088 32.500 -0.024 0.000 1.598 135 K HN 0.536 nan 8.250 nan 0.000 0.278 136 S N -1.130 114.667 115.700 0.162 0.000 2.570 136 S HA 0.293 4.762 4.470 -0.002 0.000 0.270 136 S C 0.598 175.361 174.600 0.271 0.000 1.149 136 S CA -1.161 57.164 58.200 0.208 0.000 0.837 136 S CB 2.199 65.658 63.200 0.432 0.000 1.124 136 S HN 0.467 nan 8.310 nan 0.000 0.465 137 R N -0.187 120.453 120.500 0.234 0.000 2.081 137 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 137 R C 1.901 178.395 176.300 0.324 0.000 1.131 137 R CA 2.037 58.273 56.100 0.228 0.000 0.960 137 R CB -0.517 29.894 30.300 0.185 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.436 138 W N 0.702 122.141 121.300 0.231 0.000 2.304 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.315 138 W C 1.900 178.555 176.519 0.227 0.000 1.233 138 W CA 2.100 59.594 57.345 0.249 0.000 1.261 138 W CB -0.871 28.816 29.460 0.379 0.000 1.150 138 W HN 0.248 nan 8.180 nan 0.000 0.494 139 Y N 1.444 121.760 120.300 0.027 0.000 2.200 139 Y HA -0.164 4.386 4.550 -0.001 0.000 0.290 139 Y C 2.106 177.914 175.900 -0.155 0.000 1.137 139 Y CA 2.612 60.534 58.100 -0.297 0.000 1.163 139 Y CB -0.990 37.415 38.460 -0.093 0.000 0.988 139 Y HN -0.008 nan 8.280 nan 0.000 0.518 140 N N -0.533 118.213 118.700 0.076 0.000 2.309 140 N HA -0.155 4.584 4.740 -0.002 0.000 0.182 140 N C 1.610 177.075 175.510 -0.074 0.000 1.018 140 N CA 1.274 54.322 53.050 -0.004 0.000 0.876 140 N CB -0.024 38.522 38.487 0.099 0.000 0.972 140 N HN 0.380 nan 8.380 nan 0.000 0.434 141 Q N -0.613 119.166 119.800 -0.036 0.000 2.204 141 Q HA 0.074 4.413 4.340 -0.002 0.000 0.198 141 Q C 0.441 176.385 176.000 -0.093 0.000 0.946 141 Q CA 1.035 56.818 55.803 -0.034 0.000 0.859 141 Q CB 0.052 28.817 28.738 0.045 0.000 0.946 141 Q HN 0.407 nan 8.270 nan 0.000 0.474 142 T N -1.448 113.007 114.554 -0.166 0.000 3.401 142 T HA 0.299 4.648 4.350 -0.002 0.000 0.341 142 T C -2.335 172.139 174.700 -0.378 0.000 1.674 142 T CA -1.620 60.363 62.100 -0.195 0.000 1.600 142 T CB 1.302 70.122 68.868 -0.080 0.000 0.974 142 T HN -0.116 nan 8.240 nan 0.000 0.672 143 P HA -0.083 nan 4.420 nan 0.000 0.216 143 P C 1.269 178.307 177.300 -0.437 0.000 1.153 143 P CA 1.075 63.773 63.100 -0.670 0.000 0.848 143 P CB 0.204 31.534 31.700 -0.616 0.000 0.787 144 N N -0.300 118.237 118.700 -0.271 0.000 2.120 144 N HA -0.138 4.601 4.740 -0.002 0.000 0.188 144 N C 1.979 177.387 175.510 -0.170 0.000 1.024 144 N CA 0.951 53.886 53.050 -0.191 0.000 0.852 144 N CB -0.770 37.636 38.487 -0.135 0.000 1.003 144 N HN 0.161 nan 8.380 nan 0.000 0.424 145 R N 0.768 121.180 120.500 -0.146 0.000 2.066 145 R HA 0.015 4.354 4.340 -0.002 0.000 0.232 145 R C 1.995 178.241 176.300 -0.091 0.000 1.131 145 R CA 1.275 57.338 56.100 -0.063 0.000 0.955 145 R CB -0.252 30.061 30.300 0.022 0.000 0.851 145 R HN 0.163 nan 8.270 nan 0.000 0.432 146 A N 1.625 124.242 122.820 -0.338 0.000 1.917 146 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 146 A C 2.013 179.473 177.584 -0.207 0.000 1.182 146 A CA 1.858 53.508 52.037 -0.644 0.000 0.633 146 A CB -0.435 17.743 19.000 -1.371 0.000 0.819 146 A HN 0.375 nan 8.150 nan 0.000 0.448 147 K N -0.825 119.499 120.400 -0.127 0.000 2.063 147 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 147 K C 2.313 178.914 176.600 0.001 0.000 1.048 147 K CA 1.466 57.757 56.287 0.006 0.000 0.928 147 K CB -0.217 32.272 32.500 -0.019 0.000 0.713 147 K HN 0.414 nan 8.250 nan 0.000 0.442 148 R N 0.499 120.961 120.500 -0.063 0.000 2.081 148 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 148 R C 2.325 178.674 176.300 0.082 0.000 1.131 148 R CA 1.200 57.225 56.100 -0.124 0.000 0.960 148 R CB -0.319 29.749 30.300 -0.386 0.000 0.856 148 R HN 0.028 nan 8.270 nan 0.000 0.436 149 V N 1.194 121.214 119.914 0.177 0.000 2.379 149 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 149 V C 2.249 178.470 176.094 0.212 0.000 1.044 149 V CA 1.530 63.964 62.300 0.223 0.000 1.036 149 V CB -0.336 31.728 31.823 0.402 0.000 0.664 149 V HN 0.258 nan 8.190 nan 0.000 0.453 150 I N 0.178 120.946 120.570 0.330 0.000 2.226 150 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 150 I C 2.513 178.769 176.117 0.231 0.000 1.100 150 I CA 1.828 63.352 61.300 0.373 0.000 1.374 150 I CB -0.585 37.592 38.000 0.295 0.000 1.057 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N -0.149 114.481 114.554 0.127 0.000 2.833 151 T HA -0.142 4.207 4.350 -0.002 0.000 0.269 151 T C 1.876 176.588 174.700 0.020 0.000 1.054 151 T CA 1.808 63.949 62.100 0.067 0.000 1.135 151 T CB -0.237 68.649 68.868 0.031 0.000 0.869 151 T HN 0.380 nan 8.240 nan 0.000 0.466 152 T N 1.350 115.901 114.554 -0.004 0.000 2.777 152 T HA 0.037 4.386 4.350 -0.002 0.000 0.266 152 T C 1.570 176.146 174.700 -0.207 0.000 1.040 152 T CA 0.942 62.949 62.100 -0.155 0.000 1.141 152 T CB -0.470 68.272 68.868 -0.210 0.000 0.868 152 T HN 0.397 nan 8.240 nan 0.000 0.444 153 F N 0.989 120.883 119.950 -0.093 0.000 2.186 153 F HA 0.002 4.529 4.527 -0.001 0.000 0.299 153 F C 2.802 178.462 175.800 -0.234 0.000 1.090 153 F CA 0.737 58.650 58.000 -0.145 0.000 1.307 153 F CB -0.086 38.936 39.000 0.037 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N 0.118 120.685 120.500 0.112 0.000 2.073 154 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 154 R C 2.234 178.451 176.300 -0.137 0.000 1.134 154 R CA 2.086 58.219 56.100 0.056 0.000 0.952 154 R CB -0.443 29.916 30.300 0.099 0.000 0.850 154 R HN 0.352 nan 8.270 nan 0.000 0.433 155 T N -4.495 109.961 114.554 -0.164 0.000 3.037 155 T HA 0.171 4.520 4.350 -0.002 0.000 0.252 155 T C 1.305 175.816 174.700 -0.315 0.000 1.073 155 T CA 0.582 62.566 62.100 -0.193 0.000 1.091 155 T CB 0.640 69.443 68.868 -0.107 0.000 0.935 155 T HN 0.394 nan 8.240 nan 0.000 0.488 156 G N 1.779 110.335 108.800 -0.406 0.000 2.153 156 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.252 156 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.252 156 G C 0.249 174.920 174.900 -0.381 0.000 0.994 156 G CA 0.856 45.692 45.100 -0.441 0.000 0.698 156 G HN 1.249 nan 8.290 nan 0.000 0.521 157 T N -4.844 109.512 114.554 -0.330 0.000 2.858 157 T HA 0.591 4.940 4.350 -0.002 0.000 0.285 157 T C 0.286 174.810 174.700 -0.295 0.000 1.052 157 T CA -0.498 61.433 62.100 -0.281 0.000 1.009 157 T CB 1.319 70.130 68.868 -0.095 0.000 1.241 157 T HN 0.291 nan 8.240 nan 0.000 0.542 158 W N 0.322 121.622 121.300 0.000 0.000 3.325 158 W HA 0.269 4.929 4.660 -0.001 0.000 0.370 158 W C 0.813 177.390 176.519 0.096 0.000 1.169 158 W CA -0.543 56.837 57.345 0.058 0.000 1.874 158 W CB 0.124 29.600 29.460 0.025 0.000 1.076 158 W HN 0.720 nan 8.180 nan 0.000 0.684 159 D N 0.668 121.189 120.400 0.201 0.000 2.182 159 D HA -0.197 4.443 4.640 -0.002 0.000 0.201 159 D C 2.184 178.555 176.300 0.119 0.000 0.986 159 D CA 1.538 55.621 54.000 0.139 0.000 0.847 159 D CB -0.402 40.437 40.800 0.066 0.000 0.942 159 D HN 0.212 nan 8.370 nan 0.000 0.467 160 A N -0.665 122.226 122.820 0.118 0.000 2.119 160 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 160 A C 1.379 178.871 177.584 -0.154 0.000 1.153 160 A CA 0.670 52.679 52.037 -0.047 0.000 0.692 160 A CB -0.472 18.450 19.000 -0.130 0.000 0.799 160 A HN 0.272 nan 8.150 nan 0.000 0.458 161 Y N -0.176 120.194 120.300 0.117 0.000 2.449 161 Y HA 0.213 4.762 4.550 -0.002 0.000 0.254 161 Y C 0.928 176.857 175.900 0.048 0.000 1.140 161 Y CA -0.002 58.151 58.100 0.088 0.000 1.272 161 Y CB 0.354 38.890 38.460 0.125 0.000 1.114 161 Y HN 0.147 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.504 120.400 0.174 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.557 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543