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 1l71_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA ANLAKSRWYN 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 0.000 175.825 176.300 -0.792 0.000 1.140 1 M CA 0.000 54.809 55.300 -0.818 0.000 0.988 1 M CB 0.000 31.686 32.600 -1.522 0.000 1.302 2 N N 3.083 121.449 118.700 -0.556 0.000 2.831 2 N HA 0.552 5.291 4.740 -0.002 0.000 0.276 2 N C 0.119 175.513 175.510 -0.194 0.000 1.416 2 N CA -0.897 52.010 53.050 -0.237 0.000 0.799 2 N CB 0.412 38.881 38.487 -0.030 0.000 1.554 2 N HN 0.577 nan 8.380 nan 0.000 0.541 3 I N -0.440 120.110 120.570 -0.033 0.000 2.264 3 I HA -0.073 4.096 4.170 -0.002 0.000 0.248 3 I C 1.138 177.127 176.117 -0.214 0.000 1.111 3 I CA 1.453 62.676 61.300 -0.129 0.000 1.382 3 I CB -0.492 37.392 38.000 -0.194 0.000 1.060 3 I HN 0.598 nan 8.210 nan 0.000 0.418 4 F N 0.813 120.674 119.950 -0.149 0.000 2.146 4 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 4 F C 2.493 178.327 175.800 0.056 0.000 1.096 4 F CA 1.736 59.673 58.000 -0.105 0.000 1.275 4 F CB -0.693 38.196 39.000 -0.186 0.000 1.008 4 F HN 0.099 nan 8.300 nan 0.000 0.480 5 E N -0.172 120.093 120.200 0.108 0.000 2.106 5 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 5 E C 2.217 178.775 176.600 -0.070 0.000 0.984 5 E CA 1.172 57.572 56.400 -0.000 0.000 0.806 5 E CB -0.256 29.372 29.700 -0.120 0.000 0.750 5 E HN 0.386 nan 8.360 nan 0.000 0.458 6 M N 0.612 120.089 119.600 -0.205 0.000 2.086 6 M HA -0.188 4.291 4.480 -0.002 0.000 0.261 6 M C 2.036 178.278 176.300 -0.097 0.000 1.067 6 M CA 1.524 56.629 55.300 -0.326 0.000 1.116 6 M CB 0.018 32.369 32.600 -0.416 0.000 1.348 6 M HN 0.145 nan 8.290 nan 0.000 0.407 7 L N -0.402 120.795 121.223 -0.043 0.000 2.109 7 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 7 L C 2.616 179.472 176.870 -0.023 0.000 1.086 7 L CA 0.934 55.753 54.840 -0.035 0.000 0.760 7 L CB -0.596 41.366 42.059 -0.163 0.000 0.910 7 L HN 0.303 nan 8.230 nan 0.000 0.437 8 R N 0.876 121.396 120.500 0.034 0.000 2.127 8 R HA -0.152 4.187 4.340 -0.002 0.000 0.238 8 R C 1.961 178.255 176.300 -0.010 0.000 1.134 8 R CA 1.661 57.726 56.100 -0.057 0.000 0.975 8 R CB -0.542 29.783 30.300 0.040 0.000 0.865 8 R HN 0.301 nan 8.270 nan 0.000 0.447 9 I N 0.099 120.701 120.570 0.054 0.000 2.286 9 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 9 I C 1.362 177.542 176.117 0.105 0.000 1.104 9 I CA 1.410 62.769 61.300 0.099 0.000 1.397 9 I CB -0.228 37.897 38.000 0.208 0.000 1.072 9 I HN 0.150 nan 8.210 nan 0.000 0.417 10 D N 0.234 120.722 120.400 0.146 0.000 2.234 10 D HA -0.101 4.538 4.640 -0.002 0.000 0.205 10 D C 2.025 178.382 176.300 0.094 0.000 0.962 10 D CA 0.953 55.038 54.000 0.142 0.000 0.855 10 D CB 0.102 41.026 40.800 0.206 0.000 0.951 10 D HN 0.328 nan 8.370 nan 0.000 0.500 11 E N -0.281 119.953 120.200 0.056 0.000 2.330 11 E HA 0.257 4.606 4.350 -0.002 0.000 0.200 11 E C 1.270 177.883 176.600 0.021 0.000 0.922 11 E CA 0.488 56.930 56.400 0.070 0.000 0.935 11 E CB 0.997 30.743 29.700 0.076 0.000 0.917 11 E HN 0.158 nan 8.360 nan 0.000 0.491 12 G N 1.567 110.348 108.800 -0.031 0.000 2.757 12 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.638 12 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.638 12 G C -1.185 173.670 174.900 -0.075 0.000 1.344 12 G CA -0.239 44.826 45.100 -0.058 0.000 0.855 12 G HN 0.124 nan 8.290 nan 0.000 0.537 13 L N 0.311 121.490 121.223 -0.073 0.000 2.381 13 L HA 0.920 5.259 4.340 -0.002 0.000 0.274 13 L C 0.007 176.848 176.870 -0.047 0.000 0.988 13 L CA -0.807 54.002 54.840 -0.052 0.000 0.824 13 L CB 1.592 43.624 42.059 -0.044 0.000 1.263 13 L HN 0.788 nan 8.230 nan 0.000 0.410 14 R N 6.020 126.522 120.500 0.003 0.000 2.533 14 R HA 0.424 4.763 4.340 -0.002 0.000 0.288 14 R C -0.224 176.130 176.300 0.090 0.000 1.039 14 R CA -0.681 55.424 56.100 0.009 0.000 0.909 14 R CB 1.741 31.985 30.300 -0.095 0.000 1.195 14 R HN 0.702 nan 8.270 nan 0.000 0.438 15 L N 1.246 122.507 121.223 0.063 0.000 2.592 15 L HA 0.173 4.512 4.340 -0.002 0.000 0.227 15 L C 0.405 177.326 176.870 0.085 0.000 1.127 15 L CA 0.528 55.409 54.840 0.068 0.000 0.884 15 L CB -0.144 41.939 42.059 0.039 0.000 1.065 15 L HN 0.398 nan 8.230 nan 0.000 0.457 16 K N 0.652 121.123 120.400 0.119 0.000 2.422 16 K HA 0.429 4.748 4.320 -0.002 0.000 0.251 16 K C -0.171 176.554 176.600 0.207 0.000 0.933 16 K CA -0.639 55.724 56.287 0.126 0.000 0.798 16 K CB 1.758 34.314 32.500 0.093 0.000 1.238 16 K HN -0.134 nan 8.250 nan 0.000 0.428 17 I N 4.767 125.435 120.570 0.162 0.000 2.993 17 I HA -0.063 4.106 4.170 -0.002 0.000 0.301 17 I C 0.004 176.294 176.117 0.288 0.000 1.229 17 I CA 0.726 62.131 61.300 0.175 0.000 1.435 17 I CB -0.329 37.732 38.000 0.101 0.000 1.328 17 I HN 0.734 nan 8.210 nan 0.000 0.584 18 Y N 3.553 123.957 120.300 0.173 0.000 2.744 18 Y HA 0.598 5.147 4.550 -0.002 0.000 0.330 18 Y C -1.432 174.542 175.900 0.124 0.000 1.263 18 Y CA -1.503 56.679 58.100 0.137 0.000 1.065 18 Y CB 1.059 39.564 38.460 0.075 0.000 1.306 18 Y HN 0.274 nan 8.280 nan 0.000 0.459 19 K N 2.001 122.492 120.400 0.153 0.000 2.182 19 K HA 0.252 4.571 4.320 -0.002 0.000 0.262 19 K C -1.112 175.543 176.600 0.091 0.000 0.957 19 K CA -0.843 55.390 56.287 -0.089 0.000 0.842 19 K CB 1.615 34.022 32.500 -0.156 0.000 1.099 19 K HN 0.853 nan 8.250 nan 0.000 0.438 20 D N 0.251 120.609 120.400 -0.070 0.000 2.414 20 D HA -0.066 4.573 4.640 -0.002 0.000 0.251 20 D C 1.100 177.407 176.300 0.011 0.000 1.252 20 D CA -0.216 53.827 54.000 0.070 0.000 0.999 20 D CB 0.358 41.181 40.800 0.039 0.000 1.093 20 D HN 0.575 nan 8.370 nan 0.000 0.515 21 T N -2.847 111.726 114.554 0.032 0.000 2.946 21 T HA -0.144 4.205 4.350 -0.002 0.000 0.271 21 T C 1.031 175.671 174.700 -0.100 0.000 1.104 21 T CA 0.963 63.053 62.100 -0.018 0.000 1.114 21 T CB -0.240 68.633 68.868 0.008 0.000 0.867 21 T HN 0.467 nan 8.240 nan 0.000 0.513 22 E N 0.616 120.698 120.200 -0.195 0.000 2.472 22 E HA 0.265 4.614 4.350 -0.002 0.000 0.196 22 E C 1.636 177.851 176.600 -0.641 0.000 1.033 22 E CA 0.565 56.728 56.400 -0.395 0.000 0.886 22 E CB 0.449 29.852 29.700 -0.495 0.000 0.944 22 E HN 0.725 nan 8.360 nan 0.000 0.492 23 G N 1.126 109.634 108.800 -0.487 0.000 2.184 23 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.206 23 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.206 23 G C -0.048 174.600 174.900 -0.420 0.000 0.995 23 G CA -0.145 44.697 45.100 -0.429 0.000 0.651 23 G HN 0.243 nan 8.290 nan 0.000 0.511 24 Y N -0.222 119.956 120.300 -0.204 0.000 2.301 24 Y HA 0.615 5.164 4.550 -0.002 0.000 0.325 24 Y C 0.808 176.523 175.900 -0.308 0.000 1.203 24 Y CA -1.331 56.626 58.100 -0.238 0.000 1.255 24 Y CB 0.606 38.996 38.460 -0.116 0.000 1.232 24 Y HN 0.130 nan 8.280 nan 0.000 0.501 25 Y N 1.759 122.098 120.300 0.065 0.000 2.496 25 Y HA 0.210 4.759 4.550 -0.002 0.000 0.334 25 Y C 0.403 176.207 175.900 -0.161 0.000 1.080 25 Y CA 0.264 58.322 58.100 -0.070 0.000 1.355 25 Y CB 0.517 38.961 38.460 -0.027 0.000 1.193 25 Y HN 0.614 nan 8.280 nan 0.000 0.523 26 T N 4.811 119.233 114.554 -0.219 0.000 2.865 26 T HA 0.695 5.044 4.350 -0.002 0.000 0.294 26 T C -1.264 173.235 174.700 -0.335 0.000 1.119 26 T CA -0.724 61.150 62.100 -0.377 0.000 1.007 26 T CB 2.145 70.624 68.868 -0.649 0.000 1.225 26 T HN 0.521 nan 8.240 nan 0.000 0.515 27 I N -0.668 119.875 120.570 -0.045 0.000 3.093 27 I HA 0.557 4.726 4.170 -0.002 0.000 0.308 27 I C 0.727 177.001 176.117 0.260 0.000 1.303 27 I CA 0.269 61.671 61.300 0.171 0.000 0.975 27 I CB 1.556 39.644 38.000 0.146 0.000 1.286 27 I HN 0.874 nan 8.210 nan 0.000 0.459 28 G N 4.293 113.235 108.800 0.237 0.000 2.629 28 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.313 28 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.313 28 G C 0.059 175.043 174.900 0.139 0.000 1.217 28 G CA 0.680 45.875 45.100 0.158 0.000 0.994 28 G HN 0.732 nan 8.290 nan 0.000 0.549 29 I N 2.627 123.241 120.570 0.074 0.000 2.325 29 I HA 0.491 4.660 4.170 -0.002 0.000 0.285 29 I C 1.348 177.571 176.117 0.177 0.000 1.128 29 I CA 0.903 62.165 61.300 -0.062 0.000 1.261 29 I CB 0.326 37.951 38.000 -0.625 0.000 1.529 29 I HN 1.679 nan 8.210 nan 0.000 0.557 30 G N 2.538 111.503 108.800 0.275 0.000 2.160 30 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.251 30 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.251 30 G C 0.171 175.197 174.900 0.210 0.000 1.008 30 G CA -0.047 45.254 45.100 0.335 0.000 0.724 30 G HN 0.708 nan 8.290 nan 0.000 0.514 31 H N -0.187 118.949 119.070 0.110 0.000 2.911 31 H HA 0.538 5.093 4.556 -0.002 0.000 0.273 31 H C 0.661 175.978 175.328 -0.019 0.000 1.157 31 H CA -0.863 55.202 56.048 0.027 0.000 1.402 31 H CB 0.361 30.168 29.762 0.075 0.000 1.463 31 H HN 0.344 nan 8.280 nan 0.000 0.475 32 L N 5.634 126.625 121.223 -0.386 0.000 2.513 32 L HA 0.048 4.387 4.340 -0.002 0.000 0.272 32 L C -0.200 176.481 176.870 -0.316 0.000 1.187 32 L CA 0.551 55.224 54.840 -0.279 0.000 0.895 32 L CB 0.205 42.127 42.059 -0.228 0.000 1.147 32 L HN 0.862 nan 8.230 nan 0.000 0.483 33 L N 3.206 124.356 121.223 -0.121 0.000 2.286 33 L HA 0.268 4.607 4.340 -0.002 0.000 0.203 33 L C 0.904 177.739 176.870 -0.059 0.000 1.068 33 L CA 0.720 55.525 54.840 -0.058 0.000 0.811 33 L CB -0.085 41.994 42.059 0.034 0.000 0.989 33 L HN 0.800 nan 8.230 nan 0.000 0.467 34 T N -1.829 112.705 114.554 -0.034 0.000 2.786 34 T HA 0.246 4.595 4.350 -0.002 0.000 0.316 34 T C -0.726 173.901 174.700 -0.121 0.000 1.503 34 T CA -0.632 61.431 62.100 -0.060 0.000 1.019 34 T CB 1.560 70.428 68.868 0.001 0.000 1.415 34 T HN -0.034 nan 8.240 nan 0.000 0.496 35 K N 1.161 121.419 120.400 -0.237 0.000 2.399 35 K HA 0.271 4.590 4.320 -0.002 0.000 0.204 35 K C 0.395 176.933 176.600 -0.103 0.000 1.023 35 K CA -0.205 55.802 56.287 -0.467 0.000 1.127 35 K CB 0.615 32.702 32.500 -0.689 0.000 0.856 35 K HN 0.461 nan 8.250 nan 0.000 0.514 36 S N 0.739 116.453 115.700 0.024 0.000 2.541 36 S HA 0.281 4.750 4.470 -0.002 0.000 0.283 36 S C -1.905 172.824 174.600 0.216 0.000 1.196 36 S CA -1.537 56.716 58.200 0.089 0.000 1.062 36 S CB 1.188 64.416 63.200 0.047 0.000 1.009 36 S HN -0.155 nan 8.310 nan 0.000 0.502 37 P HA -0.014 nan 4.420 nan 0.000 0.219 37 P C 0.432 177.908 177.300 0.293 0.000 1.146 37 P CA 0.671 63.914 63.100 0.238 0.000 0.808 37 P CB -0.123 31.657 31.700 0.134 0.000 0.779 38 S N -0.038 115.753 115.700 0.153 0.000 2.465 38 S HA 0.078 4.547 4.470 -0.002 0.000 0.280 38 S C 1.175 175.700 174.600 -0.126 0.000 1.232 38 S CA -0.631 57.599 58.200 0.050 0.000 1.066 38 S CB -0.236 62.969 63.200 0.008 0.000 0.929 38 S HN -0.123 nan 8.310 nan 0.000 0.494 39 L N 5.980 127.076 121.223 -0.211 0.000 2.261 39 L HA -0.025 4.314 4.340 -0.002 0.000 0.216 39 L C 1.767 178.439 176.870 -0.329 0.000 1.114 39 L CA 1.763 56.289 54.840 -0.523 0.000 0.777 39 L CB -0.499 41.404 42.059 -0.260 0.000 0.910 39 L HN 0.656 nan 8.230 nan 0.000 0.440 40 N N -0.486 118.111 118.700 -0.171 0.000 2.333 40 N HA 0.038 4.777 4.740 -0.002 0.000 0.178 40 N C 1.803 177.251 175.510 -0.103 0.000 1.018 40 N CA 1.086 54.069 53.050 -0.112 0.000 0.882 40 N CB -0.061 38.389 38.487 -0.061 0.000 0.984 40 N HN 0.464 nan 8.380 nan 0.000 0.434 41 A N 1.008 123.769 122.820 -0.098 0.000 1.972 41 A HA 0.050 4.369 4.320 -0.002 0.000 0.219 41 A C 2.294 179.825 177.584 -0.089 0.000 1.169 41 A CA 1.703 53.700 52.037 -0.067 0.000 0.635 41 A CB -0.462 18.520 19.000 -0.030 0.000 0.810 41 A HN 0.292 nan 8.150 nan 0.000 0.446 42 A N -0.240 122.473 122.820 -0.178 0.000 1.929 42 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 42 A C 2.063 179.568 177.584 -0.131 0.000 1.176 42 A CA 1.600 53.524 52.037 -0.189 0.000 0.628 42 A CB -0.312 18.420 19.000 -0.446 0.000 0.816 42 A HN 0.497 nan 8.150 nan 0.000 0.444 43 K N 0.065 120.379 120.400 -0.143 0.000 2.217 43 K HA -0.080 4.239 4.320 -0.002 0.000 0.202 43 K C 2.376 178.947 176.600 -0.048 0.000 1.051 43 K CA 1.257 57.494 56.287 -0.084 0.000 0.952 43 K CB -0.085 32.367 32.500 -0.081 0.000 0.736 43 K HN 0.560 nan 8.250 nan 0.000 0.453 44 S N 0.991 116.662 115.700 -0.048 0.000 2.362 44 S HA -0.111 4.358 4.470 -0.002 0.000 0.221 44 S C 1.816 176.407 174.600 -0.015 0.000 1.032 44 S CA 0.772 58.955 58.200 -0.028 0.000 0.973 44 S CB -0.075 63.109 63.200 -0.027 0.000 0.849 44 S HN 0.122 nan 8.310 nan 0.000 0.465 45 E N 1.256 121.447 120.200 -0.015 0.000 2.049 45 E HA -0.147 4.202 4.350 -0.002 0.000 0.198 45 E C 2.117 178.731 176.600 0.024 0.000 1.007 45 E CA 1.295 57.698 56.400 0.005 0.000 0.809 45 E CB -0.861 28.840 29.700 0.002 0.000 0.749 45 E HN 0.524 nan 8.360 nan 0.000 0.450 46 L N 1.945 123.178 121.223 0.017 0.000 2.043 46 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 46 L C 1.547 178.426 176.870 0.015 0.000 1.075 46 L CA 2.007 56.864 54.840 0.028 0.000 0.752 46 L CB -0.487 41.584 42.059 0.020 0.000 0.891 46 L HN -0.047 nan 8.230 nan 0.000 0.432 47 D N -0.702 119.700 120.400 0.004 0.000 2.183 47 D HA -0.179 4.460 4.640 -0.002 0.000 0.203 47 D C 2.089 178.392 176.300 0.004 0.000 0.969 47 D CA 0.997 54.998 54.000 0.002 0.000 0.842 47 D CB -0.025 40.773 40.800 -0.003 0.000 0.957 47 D HN 0.444 nan 8.370 nan 0.000 0.484 48 K N 0.913 121.317 120.400 0.007 0.000 2.026 48 K HA -0.098 4.221 4.320 -0.002 0.000 0.208 48 K C 2.033 178.642 176.600 0.014 0.000 1.048 48 K CA 1.247 57.540 56.287 0.010 0.000 0.929 48 K CB -0.007 32.499 32.500 0.010 0.000 0.713 48 K HN -0.006 nan 8.250 nan 0.000 0.439 49 A N 1.210 124.044 122.820 0.024 0.000 1.908 49 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 49 A C 1.966 179.546 177.584 -0.007 0.000 1.181 49 A CA 1.430 53.480 52.037 0.021 0.000 0.627 49 A CB -0.376 18.654 19.000 0.050 0.000 0.818 49 A HN 0.319 nan 8.150 nan 0.000 0.445 50 I N -1.859 118.707 120.570 -0.006 0.000 2.867 50 I HA 0.122 4.291 4.170 -0.002 0.000 0.265 50 I C 1.837 177.952 176.117 -0.003 0.000 1.162 50 I CA 1.370 62.665 61.300 -0.009 0.000 1.471 50 I CB -1.426 36.571 38.000 -0.006 0.000 1.123 50 I HN 0.542 nan 8.210 nan 0.000 0.440 51 G N 2.659 111.459 108.800 0.000 0.000 2.132 51 G HA2 -0.256 3.704 3.960 -0.002 0.000 0.228 51 G HA3 -0.256 3.704 3.960 -0.002 0.000 0.228 51 G C 0.385 175.285 174.900 0.001 0.000 1.000 51 G CA 0.475 45.575 45.100 0.001 0.000 0.693 51 G HN 0.604 nan 8.290 nan 0.000 0.515 52 R N -1.797 118.703 120.500 0.001 0.000 2.766 52 R HA 0.591 4.930 4.340 -0.002 0.000 0.270 52 R C -1.277 175.023 176.300 0.000 0.000 1.035 52 R CA -0.960 55.141 56.100 0.001 0.000 0.911 52 R CB 0.301 30.602 30.300 0.002 0.000 1.243 52 R HN -0.000 nan 8.270 nan 0.000 0.460 53 N N 0.030 118.730 118.700 0.000 0.000 2.406 53 N HA 0.241 4.980 4.740 -0.002 0.000 0.251 53 N C -0.338 175.172 175.510 0.001 0.000 1.069 53 N CA -0.360 52.689 53.050 -0.001 0.000 0.947 53 N CB 1.066 39.552 38.487 -0.002 0.000 1.111 53 N HN 0.530 nan 8.380 nan 0.000 0.497 54 C N 1.296 120.597 119.300 0.001 0.000 2.558 54 C HA 0.250 4.709 4.460 -0.002 0.000 0.288 54 C C 0.851 175.844 174.990 0.005 0.000 1.338 54 C CA -0.276 58.745 59.018 0.005 0.000 1.760 54 C CB -1.231 26.514 27.740 0.008 0.000 2.159 54 C HN 0.931 nan 8.230 nan 0.000 0.518 55 N N 0.304 119.003 118.700 -0.001 0.000 2.696 55 N HA -0.124 4.615 4.740 -0.002 0.000 0.256 55 N C 0.720 176.231 175.510 0.003 0.000 1.031 55 N CA 1.152 54.201 53.050 -0.003 0.000 0.730 55 N CB -1.252 37.235 38.487 -0.001 0.000 0.894 55 N HN 0.852 nan 8.380 nan 0.000 0.544 56 G N -1.619 107.181 108.800 0.001 0.000 2.244 56 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.274 56 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.274 56 G C 0.033 174.953 174.900 0.034 0.000 1.002 56 G CA 0.765 45.873 45.100 0.013 0.000 0.740 56 G HN 0.886 nan 8.290 nan 0.000 0.516 57 V N 1.240 121.171 119.914 0.029 0.000 2.638 57 V HA 0.760 4.879 4.120 -0.002 0.000 0.306 57 V C 0.392 176.505 176.094 0.031 0.000 1.052 57 V CA -0.462 61.859 62.300 0.036 0.000 0.885 57 V CB 1.940 33.780 31.823 0.029 0.000 0.999 57 V HN 0.638 nan 8.190 nan 0.000 0.424 58 I N 1.008 121.601 120.570 0.038 0.000 3.002 58 I HA 0.871 5.040 4.170 -0.002 0.000 0.310 58 I C 0.223 176.357 176.117 0.029 0.000 1.087 58 I CA -0.622 60.696 61.300 0.031 0.000 1.017 58 I CB 2.534 40.553 38.000 0.031 0.000 1.226 58 I HN 0.653 nan 8.210 nan 0.000 0.443 59 T N -0.566 114.002 114.554 0.023 0.000 2.874 59 T HA 0.293 4.642 4.350 -0.002 0.000 0.281 59 T C 0.794 175.509 174.700 0.025 0.000 0.994 59 T CA -0.376 61.737 62.100 0.021 0.000 1.015 59 T CB 1.731 70.608 68.868 0.015 0.000 1.028 59 T HN 0.912 nan 8.240 nan 0.000 0.523 60 K N 0.310 120.724 120.400 0.023 0.000 2.032 60 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 60 K C 1.580 178.201 176.600 0.035 0.000 1.048 60 K CA 2.084 58.387 56.287 0.027 0.000 0.927 60 K CB -0.415 32.097 32.500 0.020 0.000 0.712 60 K HN 0.660 nan 8.250 nan 0.000 0.441 61 D N 0.555 120.971 120.400 0.026 0.000 2.123 61 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 61 D C 1.697 178.017 176.300 0.033 0.000 0.992 61 D CA 1.370 55.386 54.000 0.026 0.000 0.833 61 D CB -0.054 40.755 40.800 0.015 0.000 0.954 61 D HN 0.384 nan 8.370 nan 0.000 0.455 62 E N 0.107 120.324 120.200 0.028 0.000 2.072 62 E HA -0.074 4.275 4.350 -0.002 0.000 0.191 62 E C 2.088 178.708 176.600 0.032 0.000 0.985 62 E CA 0.912 57.325 56.400 0.022 0.000 0.801 62 E CB -0.057 29.651 29.700 0.014 0.000 0.750 62 E HN 0.223 nan 8.360 nan 0.000 0.452 63 A N 1.267 124.116 122.820 0.048 0.000 1.969 63 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 63 A C 1.867 179.529 177.584 0.131 0.000 1.169 63 A CA 1.338 53.417 52.037 0.069 0.000 0.635 63 A CB -0.298 18.739 19.000 0.062 0.000 0.810 63 A HN 0.147 nan 8.150 nan 0.000 0.445 64 E N -0.623 119.657 120.200 0.133 0.000 2.107 64 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 64 E C 2.021 178.732 176.600 0.185 0.000 0.982 64 E CA 1.244 57.766 56.400 0.204 0.000 0.809 64 E CB -0.063 29.716 29.700 0.132 0.000 0.756 64 E HN 0.642 nan 8.360 nan 0.000 0.459 65 K N 1.117 121.580 120.400 0.105 0.000 2.057 65 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 65 K C 1.927 178.585 176.600 0.096 0.000 1.049 65 K CA 0.974 57.306 56.287 0.076 0.000 0.931 65 K CB -0.049 32.472 32.500 0.035 0.000 0.714 65 K HN 0.044 nan 8.250 nan 0.000 0.440 66 L N -0.057 121.213 121.223 0.078 0.000 2.141 66 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 66 L C 2.310 179.327 176.870 0.245 0.000 1.094 66 L CA 1.129 55.988 54.840 0.032 0.000 0.763 66 L CB -0.413 41.525 42.059 -0.202 0.000 0.908 66 L HN 0.247 nan 8.230 nan 0.000 0.437 67 F N 0.960 121.003 119.950 0.155 0.000 2.113 67 F HA -0.233 4.293 4.527 -0.001 0.000 0.297 67 F C 2.461 178.456 175.800 0.324 0.000 1.103 67 F CA 1.078 59.243 58.000 0.276 0.000 1.248 67 F CB 0.020 39.175 39.000 0.258 0.000 0.999 67 F HN 0.141 nan 8.300 nan 0.000 0.475 68 N N 0.807 119.671 118.700 0.273 0.000 2.061 68 N HA -0.248 4.491 4.740 -0.002 0.000 0.193 68 N C 1.654 177.263 175.510 0.164 0.000 1.030 68 N CA 1.838 55.010 53.050 0.204 0.000 0.856 68 N CB -0.712 37.838 38.487 0.105 0.000 1.023 68 N HN 0.514 nan 8.380 nan 0.000 0.424 69 Q N 0.274 120.165 119.800 0.153 0.000 2.061 69 Q HA -0.127 4.212 4.340 -0.002 0.000 0.204 69 Q C 1.199 177.285 176.000 0.143 0.000 0.984 69 Q CA 1.303 57.179 55.803 0.122 0.000 0.846 69 Q CB -0.067 28.729 28.738 0.096 0.000 0.902 69 Q HN 0.367 nan 8.270 nan 0.000 0.421 70 D N -0.144 120.391 120.400 0.225 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 70 D C 1.972 178.429 176.300 0.262 0.000 0.984 70 D CA 0.888 55.037 54.000 0.248 0.000 0.834 70 D CB -0.121 40.899 40.800 0.367 0.000 0.955 70 D HN 0.056 nan 8.370 nan 0.000 0.465 71 V N 0.960 120.995 119.914 0.202 0.000 2.358 71 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 71 V C 2.111 178.198 176.094 -0.013 0.000 1.047 71 V CA 1.746 64.035 62.300 -0.018 0.000 1.035 71 V CB -0.451 31.032 31.823 -0.566 0.000 0.658 71 V HN 0.084 nan 8.190 nan 0.000 0.452 72 D N 0.417 120.834 120.400 0.028 0.000 2.097 72 D HA -0.160 4.479 4.640 -0.002 0.000 0.195 72 D C 2.135 178.445 176.300 0.018 0.000 0.989 72 D CA 1.615 55.631 54.000 0.028 0.000 0.827 72 D CB -0.165 40.665 40.800 0.050 0.000 0.966 72 D HN 0.353 nan 8.370 nan 0.000 0.456 73 A N 0.496 123.339 122.820 0.037 0.000 1.908 73 A HA -0.006 4.313 4.320 -0.002 0.000 0.218 73 A C 2.373 179.960 177.584 0.005 0.000 1.181 73 A CA 2.418 54.468 52.037 0.021 0.000 0.627 73 A CB -1.165 17.854 19.000 0.031 0.000 0.818 73 A HN 0.336 nan 8.150 nan 0.000 0.445 74 A N -0.460 122.378 122.820 0.030 0.000 1.845 74 A HA -0.037 4.282 4.320 -0.002 0.000 0.215 74 A C 2.239 179.804 177.584 -0.032 0.000 1.195 74 A CA 1.977 54.029 52.037 0.026 0.000 0.616 74 A CB -1.230 17.839 19.000 0.114 0.000 0.832 74 A HN 0.468 nan 8.150 nan 0.000 0.443 75 V N 0.291 120.176 119.914 -0.048 0.000 2.252 75 V HA -0.355 3.764 4.120 -0.002 0.000 0.249 75 V C 2.668 178.678 176.094 -0.140 0.000 1.056 75 V CA 2.520 64.748 62.300 -0.120 0.000 1.022 75 V CB -0.967 30.803 31.823 -0.088 0.000 0.641 75 V HN 0.540 nan 8.190 nan 0.000 0.445 76 R N 0.117 120.570 120.500 -0.079 0.000 2.105 76 R HA -0.114 4.225 4.340 -0.002 0.000 0.239 76 R C 2.465 178.720 176.300 -0.075 0.000 1.135 76 R CA 1.430 57.488 56.100 -0.070 0.000 0.967 76 R CB -0.825 29.453 30.300 -0.037 0.000 0.861 76 R HN 0.618 nan 8.270 nan 0.000 0.442 77 G N 0.946 109.707 108.800 -0.064 0.000 2.422 77 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.218 77 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.218 77 G C 1.429 176.282 174.900 -0.078 0.000 1.140 77 G CA 0.394 45.460 45.100 -0.057 0.000 0.775 77 G HN 0.164 nan 8.290 nan 0.000 0.545 78 I N 0.245 120.742 120.570 -0.123 0.000 2.252 78 I HA -0.068 4.101 4.170 -0.002 0.000 0.245 78 I C 2.503 178.521 176.117 -0.166 0.000 1.102 78 I CA 0.668 61.874 61.300 -0.156 0.000 1.385 78 I CB -0.099 37.737 38.000 -0.273 0.000 1.064 78 I HN 0.099 nan 8.210 nan 0.000 0.414 79 L N -0.013 121.089 121.223 -0.202 0.000 2.362 79 L HA -0.116 4.223 4.340 -0.002 0.000 0.219 79 L C 2.361 179.186 176.870 -0.075 0.000 1.134 79 L CA 0.885 55.635 54.840 -0.150 0.000 0.807 79 L CB -0.393 41.576 42.059 -0.151 0.000 0.927 79 L HN 0.182 nan 8.230 nan 0.000 0.447 80 R N -0.615 119.845 120.500 -0.065 0.000 2.362 80 R HA 0.088 4.427 4.340 -0.002 0.000 0.227 80 R C 0.415 176.697 176.300 -0.030 0.000 0.905 80 R CA -0.123 55.953 56.100 -0.039 0.000 1.067 80 R CB 0.321 30.598 30.300 -0.037 0.000 1.078 80 R HN 0.203 nan 8.270 nan 0.000 0.516 81 N N 0.128 118.807 118.700 -0.034 0.000 2.419 81 N HA 0.111 4.850 4.740 -0.002 0.000 0.277 81 N C 0.292 175.796 175.510 -0.010 0.000 1.006 81 N CA 0.104 53.141 53.050 -0.021 0.000 0.923 81 N CB 1.923 40.396 38.487 -0.024 0.000 1.140 81 N HN 0.007 nan 8.380 nan 0.000 0.488 82 A N 3.994 126.812 122.820 -0.004 0.000 2.070 82 A HA -0.104 4.215 4.320 -0.002 0.000 0.220 82 A C 1.857 179.446 177.584 0.008 0.000 1.159 82 A CA 1.424 53.462 52.037 0.002 0.000 0.656 82 A CB 0.034 19.035 19.000 0.002 0.000 0.800 82 A HN 0.727 nan 8.150 nan 0.000 0.453 83 K N -0.873 119.532 120.400 0.008 0.000 2.242 83 K HA 0.315 4.634 4.320 -0.002 0.000 0.200 83 K C 1.660 178.273 176.600 0.022 0.000 1.050 83 K CA 0.376 56.672 56.287 0.014 0.000 0.981 83 K CB -0.047 32.461 32.500 0.014 0.000 0.795 83 K HN 0.429 nan 8.250 nan 0.000 0.477 84 L N 0.556 121.790 121.223 0.018 0.000 2.127 84 L HA -0.015 4.324 4.340 -0.002 0.000 0.203 84 L C 2.361 179.267 176.870 0.060 0.000 1.080 84 L CA 0.900 55.759 54.840 0.032 0.000 0.768 84 L CB -0.339 41.724 42.059 0.007 0.000 0.924 84 L HN 0.103 nan 8.230 nan 0.000 0.444 85 K N 0.588 121.007 120.400 0.031 0.000 2.034 85 K HA -0.215 4.104 4.320 -0.002 0.000 0.214 85 K C -0.516 176.146 176.600 0.104 0.000 1.051 85 K CA 2.110 58.427 56.287 0.049 0.000 0.931 85 K CB -0.860 31.648 32.500 0.014 0.000 0.715 85 K HN 0.179 nan 8.250 nan 0.000 0.446 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.491 178.846 177.300 0.091 0.000 1.150 86 P CA 0.996 64.139 63.100 0.071 0.000 0.832 86 P CB -0.006 31.720 31.700 0.042 0.000 0.787 87 V N -1.101 118.872 119.914 0.099 0.000 2.295 87 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 87 V C 2.443 178.631 176.094 0.156 0.000 1.049 87 V CA 1.797 64.162 62.300 0.108 0.000 1.024 87 V CB -1.509 30.369 31.823 0.091 0.000 0.648 87 V HN 0.002 nan 8.190 nan 0.000 0.447 88 Y N 1.387 121.718 120.300 0.052 0.000 2.128 88 Y HA -0.273 4.276 4.550 -0.003 0.000 0.284 88 Y C 2.486 178.415 175.900 0.049 0.000 1.154 88 Y CA 2.134 60.267 58.100 0.055 0.000 1.149 88 Y CB -0.301 38.182 38.460 0.037 0.000 0.976 88 Y HN 0.312 nan 8.280 nan 0.000 0.505 89 D N -0.727 119.819 120.400 0.242 0.000 2.182 89 D HA -0.191 4.448 4.640 -0.002 0.000 0.201 89 D C 2.361 178.692 176.300 0.052 0.000 0.986 89 D CA 1.702 55.782 54.000 0.134 0.000 0.847 89 D CB -0.523 40.347 40.800 0.117 0.000 0.942 89 D HN 0.483 nan 8.370 nan 0.000 0.467 90 S N -0.499 115.235 115.700 0.057 0.000 2.489 90 S HA -0.010 4.460 4.470 -0.002 0.000 0.228 90 S C 1.031 175.663 174.600 0.053 0.000 0.995 90 S CA -0.072 58.158 58.200 0.050 0.000 0.934 90 S CB -0.179 63.053 63.200 0.054 0.000 0.771 90 S HN 0.097 nan 8.310 nan 0.000 0.522 91 L N 2.887 124.113 121.223 0.005 0.000 2.421 91 L HA 0.389 4.728 4.340 -0.002 0.000 0.263 91 L C 0.614 177.432 176.870 -0.088 0.000 1.122 91 L CA -0.980 53.858 54.840 -0.005 0.000 0.804 91 L CB 0.524 42.560 42.059 -0.038 0.000 1.150 91 L HN 0.363 nan 8.230 nan 0.000 0.457 92 D N 1.083 121.433 120.400 -0.083 0.000 2.398 92 D HA 0.073 4.712 4.640 -0.002 0.000 0.247 92 D C 0.758 176.947 176.300 -0.184 0.000 1.227 92 D CA -0.138 53.789 54.000 -0.121 0.000 0.980 92 D CB 1.313 42.034 40.800 -0.131 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.411 123.136 122.820 -0.159 0.000 1.933 93 A HA -0.074 4.246 4.320 -0.002 0.000 0.218 93 A C 2.353 179.804 177.584 -0.222 0.000 1.175 93 A CA 1.302 53.246 52.037 -0.155 0.000 0.628 93 A CB -0.767 18.192 19.000 -0.068 0.000 0.814 93 A HN 0.426 nan 8.150 nan 0.000 0.444 94 V N 0.053 119.765 119.914 -0.337 0.000 2.283 94 V HA -0.229 3.890 4.120 -0.002 0.000 0.243 94 V C 2.533 178.282 176.094 -0.576 0.000 1.039 94 V CA 2.034 63.962 62.300 -0.620 0.000 1.016 94 V CB -0.850 30.458 31.823 -0.860 0.000 0.650 94 V HN 0.518 nan 8.190 nan 0.000 0.449 95 R N -0.152 120.082 120.500 -0.443 0.000 2.159 95 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 95 R C 2.488 178.636 176.300 -0.254 0.000 1.131 95 R CA 1.283 57.170 56.100 -0.354 0.000 0.982 95 R CB -0.376 29.799 30.300 -0.208 0.000 0.868 95 R HN 0.465 nan 8.270 nan 0.000 0.453 96 R N -0.008 120.333 120.500 -0.265 0.000 2.096 96 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 96 R C 2.390 178.626 176.300 -0.107 0.000 1.127 96 R CA 1.561 57.498 56.100 -0.272 0.000 0.968 96 R CB -0.345 29.652 30.300 -0.505 0.000 0.861 96 R HN 0.254 nan 8.270 nan 0.000 0.440 97 C N -0.207 118.995 119.300 -0.163 0.000 2.425 97 C HA -0.086 4.373 4.460 -0.002 0.000 0.277 97 C C 2.859 177.755 174.990 -0.157 0.000 1.280 97 C CA 0.722 59.682 59.018 -0.097 0.000 1.744 97 C CB -0.958 26.767 27.740 -0.025 0.000 1.989 97 C HN 0.604 nan 8.230 nan 0.000 0.491 98 A N 0.029 122.632 122.820 -0.363 0.000 1.902 98 A HA -0.160 4.160 4.320 -0.002 0.000 0.217 98 A C 2.036 179.453 177.584 -0.279 0.000 1.181 98 A CA 1.717 53.413 52.037 -0.568 0.000 0.623 98 A CB -0.601 17.512 19.000 -1.477 0.000 0.818 98 A HN 0.499 nan 8.150 nan 0.000 0.443 99 L N -0.226 120.983 121.223 -0.024 0.000 2.109 99 L HA -0.012 4.327 4.340 -0.002 0.000 0.207 99 L C 2.184 179.130 176.870 0.126 0.000 1.086 99 L CA 1.507 56.485 54.840 0.231 0.000 0.760 99 L CB -0.362 41.901 42.059 0.339 0.000 0.910 99 L HN 0.428 nan 8.230 nan 0.000 0.437 100 I N -0.461 120.172 120.570 0.104 0.000 2.315 100 I HA -0.275 3.895 4.170 -0.002 0.000 0.248 100 I C 2.358 178.515 176.117 0.067 0.000 1.117 100 I CA 1.085 62.431 61.300 0.078 0.000 1.404 100 I CB -0.579 37.449 38.000 0.048 0.000 1.071 100 I HN 0.425 nan 8.210 nan 0.000 0.419 101 N N 1.537 120.256 118.700 0.032 0.000 2.025 101 N HA -0.216 4.523 4.740 -0.002 0.000 0.194 101 N C 1.990 177.585 175.510 0.142 0.000 1.044 101 N CA 1.914 55.005 53.050 0.068 0.000 0.851 101 N CB -0.155 38.368 38.487 0.061 0.000 1.036 101 N HN 0.254 nan 8.380 nan 0.000 0.422 102 M N 0.136 119.776 119.600 0.067 0.000 2.106 102 M HA -0.158 4.321 4.480 -0.002 0.000 0.259 102 M C 2.236 178.503 176.300 -0.055 0.000 1.068 102 M CA 1.228 56.483 55.300 -0.074 0.000 1.100 102 M CB -0.210 32.224 32.600 -0.276 0.000 1.351 102 M HN -0.022 nan 8.290 nan 0.000 0.404 103 V N -0.361 119.558 119.914 0.008 0.000 2.427 103 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 103 V C 2.066 178.213 176.094 0.089 0.000 1.051 103 V CA 1.695 64.005 62.300 0.016 0.000 1.048 103 V CB -0.758 31.076 31.823 0.017 0.000 0.666 103 V HN 0.398 nan 8.190 nan 0.000 0.456 104 F N 0.607 120.556 119.950 -0.002 0.000 2.186 104 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 104 F C 2.491 178.320 175.800 0.048 0.000 1.090 104 F CA 2.169 60.188 58.000 0.031 0.000 1.307 104 F CB -0.138 38.896 39.000 0.058 0.000 1.019 104 F HN 0.104 nan 8.300 nan 0.000 0.489 105 Q N 0.109 120.081 119.800 0.287 0.000 2.049 105 Q HA -0.183 4.156 4.340 -0.002 0.000 0.198 105 Q C 2.019 178.066 176.000 0.079 0.000 0.971 105 Q CA 1.945 57.874 55.803 0.211 0.000 0.833 105 Q CB -0.108 28.797 28.738 0.278 0.000 0.896 105 Q HN 0.613 nan 8.270 nan 0.000 0.434 106 M N -1.684 117.925 119.600 0.015 0.000 2.346 106 M HA 0.339 4.818 4.480 -0.002 0.000 0.280 106 M C 0.235 176.517 176.300 -0.030 0.000 1.075 106 M CA 0.598 55.891 55.300 -0.012 0.000 0.989 106 M CB 1.112 33.679 32.600 -0.055 0.000 1.447 106 M HN 0.144 nan 8.290 nan 0.000 0.511 107 G N 2.162 110.936 108.800 -0.044 0.000 2.825 107 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.684 107 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.684 107 G C -0.005 174.870 174.900 -0.042 0.000 1.528 107 G CA 0.223 45.294 45.100 -0.048 0.000 0.963 107 G HN 0.680 nan 8.290 nan 0.000 0.577 108 E N -0.261 119.918 120.200 -0.036 0.000 2.058 108 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 108 E C 2.569 179.159 176.600 -0.017 0.000 0.997 108 E CA 2.153 58.535 56.400 -0.030 0.000 0.801 108 E CB -0.233 29.450 29.700 -0.029 0.000 0.746 108 E HN 0.659 nan 8.360 nan 0.000 0.450 109 T N -0.163 114.385 114.554 -0.009 0.000 2.684 109 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 109 T C 1.716 176.435 174.700 0.033 0.000 1.036 109 T CA 1.300 63.405 62.100 0.008 0.000 1.148 109 T CB -0.705 68.166 68.868 0.005 0.000 0.863 109 T HN 0.422 nan 8.240 nan 0.000 0.436 110 G N 1.033 109.854 108.800 0.035 0.000 2.421 110 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.216 110 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.216 110 G C 1.714 176.691 174.900 0.128 0.000 1.171 110 G CA 0.894 46.050 45.100 0.094 0.000 0.775 110 G HN 0.436 nan 8.290 nan 0.000 0.543 111 V N 1.619 121.506 119.914 -0.044 0.000 2.490 111 V HA -0.114 4.005 4.120 -0.002 0.000 0.250 111 V C 3.256 179.355 176.094 0.009 0.000 1.061 111 V CA 1.821 64.013 62.300 -0.179 0.000 1.064 111 V CB -0.729 30.947 31.823 -0.245 0.000 0.670 111 V HN 0.470 nan 8.190 nan 0.000 0.461 112 A N 0.423 123.265 122.820 0.036 0.000 2.121 112 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 112 A C 2.262 179.903 177.584 0.096 0.000 1.154 112 A CA 1.428 53.496 52.037 0.052 0.000 0.679 112 A CB -0.743 18.272 19.000 0.025 0.000 0.795 112 A HN 0.545 nan 8.150 nan 0.000 0.458 113 G N -1.586 107.310 108.800 0.159 0.000 2.572 113 G HA2 0.053 4.012 3.960 -0.002 0.000 0.216 113 G HA3 0.053 4.012 3.960 -0.002 0.000 0.216 113 G C 0.624 175.613 174.900 0.147 0.000 1.133 113 G CA -0.056 45.124 45.100 0.134 0.000 0.791 113 G HN 0.491 nan 8.290 nan 0.000 0.538 114 F N 2.390 122.315 119.950 -0.041 0.000 2.727 114 F HA 0.116 4.642 4.527 -0.003 0.000 0.349 114 F C 2.065 177.839 175.800 -0.044 0.000 1.172 114 F CA -0.479 57.494 58.000 -0.044 0.000 1.355 114 F CB -0.299 38.657 39.000 -0.073 0.000 1.546 114 F HN -0.039 nan 8.300 nan 0.000 0.596 115 T N -0.495 114.102 114.554 0.072 0.000 2.649 115 T HA -0.293 4.057 4.350 -0.002 0.000 0.268 115 T C 1.913 176.622 174.700 0.016 0.000 1.036 115 T CA 1.848 63.968 62.100 0.032 0.000 1.157 115 T CB -0.145 68.726 68.868 0.006 0.000 0.861 115 T HN 0.401 nan 8.240 nan 0.000 0.445 116 N N 0.692 119.394 118.700 0.003 0.000 2.142 116 N HA 0.007 4.746 4.740 -0.002 0.000 0.186 116 N C 2.260 177.764 175.510 -0.010 0.000 1.023 116 N CA 0.941 53.985 53.050 -0.011 0.000 0.852 116 N CB -0.669 37.804 38.487 -0.023 0.000 0.998 116 N HN 0.251 nan 8.380 nan 0.000 0.424 117 S N 1.234 116.945 115.700 0.019 0.000 2.359 117 S HA 0.020 4.489 4.470 -0.002 0.000 0.224 117 S C 2.109 176.683 174.600 -0.043 0.000 1.035 117 S CA 0.702 58.907 58.200 0.010 0.000 1.018 117 S CB -0.257 63.005 63.200 0.103 0.000 0.876 117 S HN 0.226 nan 8.310 nan 0.000 0.448 118 L N 0.905 122.120 121.223 -0.014 0.000 2.046 118 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 118 L C 2.735 179.580 176.870 -0.042 0.000 1.077 118 L CA 1.375 56.194 54.840 -0.035 0.000 0.747 118 L CB -0.511 41.549 42.059 0.001 0.000 0.896 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 R N 0.439 120.919 120.500 -0.035 0.000 2.081 119 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 119 R C 2.276 178.529 176.300 -0.078 0.000 1.131 119 R CA 1.589 57.662 56.100 -0.046 0.000 0.960 119 R CB -0.139 30.139 30.300 -0.036 0.000 0.856 119 R HN 0.327 nan 8.270 nan 0.000 0.436 120 M N 0.259 119.807 119.600 -0.087 0.000 2.254 120 M HA -0.109 4.370 4.480 -0.002 0.000 0.265 120 M C 2.145 178.331 176.300 -0.190 0.000 1.066 120 M CA 1.229 56.452 55.300 -0.128 0.000 1.123 120 M CB -0.052 32.488 32.600 -0.100 0.000 1.388 120 M HN 0.172 nan 8.290 nan 0.000 0.425 121 L N -0.237 120.901 121.223 -0.141 0.000 2.072 121 L HA -0.193 4.146 4.340 -0.002 0.000 0.205 121 L C 2.639 179.432 176.870 -0.129 0.000 1.079 121 L CA 1.319 56.096 54.840 -0.104 0.000 0.752 121 L CB -0.588 41.437 42.059 -0.057 0.000 0.906 121 L HN 0.371 nan 8.230 nan 0.000 0.436 122 Q N 0.073 119.821 119.800 -0.086 0.000 2.226 122 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 122 Q C 1.736 177.661 176.000 -0.126 0.000 0.975 122 Q CA 1.258 57.023 55.803 -0.063 0.000 0.866 122 Q CB 0.165 28.886 28.738 -0.029 0.000 0.915 122 Q HN 0.543 nan 8.270 nan 0.000 0.440 123 Q N -0.049 119.639 119.800 -0.188 0.000 2.365 123 Q HA 0.048 4.387 4.340 -0.002 0.000 0.203 123 Q C -0.558 175.218 176.000 -0.373 0.000 0.929 123 Q CA 0.083 55.756 55.803 -0.217 0.000 0.948 123 Q CB 0.440 29.074 28.738 -0.173 0.000 1.043 123 Q HN 0.208 nan 8.270 nan 0.000 0.505 124 K N 0.484 120.507 120.400 -0.628 0.000 3.069 124 K HA -0.215 4.104 4.320 -0.002 0.000 0.267 124 K C -0.554 175.221 176.600 -1.376 0.000 1.082 124 K CA 0.657 56.166 56.287 -1.298 0.000 0.782 124 K CB -1.395 30.689 32.500 -0.692 0.000 1.230 124 K HN 0.283 nan 8.250 nan 0.000 0.488 125 R N 0.373 120.337 120.500 -0.894 0.000 3.436 125 R HA 0.106 4.445 4.340 -0.002 0.000 0.247 125 R C 0.732 176.833 176.300 -0.331 0.000 1.434 125 R CA -0.397 55.396 56.100 -0.512 0.000 1.543 125 R CB -0.174 29.963 30.300 -0.272 0.000 1.289 125 R HN 0.280 nan 8.270 nan 0.000 0.664 126 W N 0.813 122.114 121.300 0.002 0.000 2.301 126 W HA -0.260 4.400 4.660 -0.000 0.000 0.325 126 W C 1.283 177.815 176.519 0.022 0.000 1.250 126 W CA 0.749 58.105 57.345 0.019 0.000 1.261 126 W CB -0.211 29.270 29.460 0.035 0.000 1.157 126 W HN 0.358 nan 8.180 nan 0.000 0.473 127 D N 0.250 120.776 120.400 0.209 0.000 2.104 127 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 127 D C 2.254 178.597 176.300 0.073 0.000 0.994 127 D CA 2.105 56.180 54.000 0.125 0.000 0.830 127 D CB -0.983 39.870 40.800 0.089 0.000 0.959 127 D HN 0.132 nan 8.370 nan 0.000 0.452 128 A N 0.596 123.434 122.820 0.030 0.000 1.930 128 A HA 0.048 4.367 4.320 -0.002 0.000 0.217 128 A C 2.246 179.836 177.584 0.011 0.000 1.175 128 A CA 1.930 53.969 52.037 0.004 0.000 0.627 128 A CB -0.710 18.272 19.000 -0.031 0.000 0.815 128 A HN 0.229 nan 8.150 nan 0.000 0.443 129 A N -0.067 122.766 122.820 0.020 0.000 1.898 129 A HA 0.198 4.517 4.320 -0.002 0.000 0.216 129 A C 2.476 180.095 177.584 0.060 0.000 1.181 129 A CA 1.893 53.939 52.037 0.015 0.000 0.620 129 A CB -0.946 18.053 19.000 -0.002 0.000 0.819 129 A HN 1.018 nan 8.150 nan 0.000 0.442 130 A N -0.202 122.684 122.820 0.111 0.000 1.933 130 A HA 0.176 4.495 4.320 -0.002 0.000 0.218 130 A C 2.432 180.062 177.584 0.077 0.000 1.175 130 A CA 1.973 54.094 52.037 0.140 0.000 0.628 130 A CB -0.821 18.279 19.000 0.168 0.000 0.814 130 A HN 1.001 nan 8.150 nan 0.000 0.444 131 A N -0.157 122.687 122.820 0.041 0.000 1.929 131 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 131 A C 2.057 179.631 177.584 -0.016 0.000 1.176 131 A CA 1.491 53.525 52.037 -0.005 0.000 0.628 131 A CB -0.573 18.425 19.000 -0.004 0.000 0.816 131 A HN 0.636 nan 8.150 nan 0.000 0.444 132 N N 0.147 118.854 118.700 0.012 0.000 2.171 132 N HA -0.057 4.682 4.740 -0.002 0.000 0.184 132 N C 1.760 177.313 175.510 0.071 0.000 1.021 132 N CA 1.044 54.104 53.050 0.017 0.000 0.854 132 N CB -0.151 38.345 38.487 0.016 0.000 0.994 132 N HN 0.469 nan 8.380 nan 0.000 0.426 133 L N 1.055 122.365 121.223 0.145 0.000 2.079 133 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 133 L C 2.559 179.619 176.870 0.317 0.000 1.081 133 L CA 1.306 56.348 54.840 0.337 0.000 0.752 133 L CB -0.435 41.869 42.059 0.409 0.000 0.896 133 L HN 0.190 nan 8.230 nan 0.000 0.433 134 A N -0.478 122.343 122.820 0.002 0.000 2.070 134 A HA -0.148 4.172 4.320 -0.002 0.000 0.220 134 A C 1.466 178.850 177.584 -0.332 0.000 1.159 134 A CA 1.010 52.748 52.037 -0.499 0.000 0.656 134 A CB -0.284 18.240 19.000 -0.794 0.000 0.800 134 A HN 0.283 nan 8.150 nan 0.000 0.453 135 K N 1.668 122.013 120.400 -0.091 0.000 2.502 135 K HA 0.225 4.544 4.320 -0.002 0.000 0.244 135 K C -0.664 175.956 176.600 0.033 0.000 1.249 135 K CA 0.221 56.489 56.287 -0.030 0.000 1.193 135 K CB -0.162 32.315 32.500 -0.038 0.000 1.674 135 K HN 0.541 nan 8.250 nan 0.000 0.302 136 S N -1.278 114.504 115.700 0.137 0.000 2.570 136 S HA 0.287 4.756 4.470 -0.002 0.000 0.270 136 S C 0.538 175.291 174.600 0.256 0.000 1.149 136 S CA -1.171 57.138 58.200 0.181 0.000 0.837 136 S CB 2.005 65.427 63.200 0.371 0.000 1.124 136 S HN 0.428 nan 8.310 nan 0.000 0.465 137 R N -0.210 120.418 120.500 0.214 0.000 2.096 137 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 137 R C 1.855 178.336 176.300 0.302 0.000 1.127 137 R CA 2.007 58.234 56.100 0.210 0.000 0.968 137 R CB -0.499 29.899 30.300 0.163 0.000 0.861 137 R HN 0.811 nan 8.270 nan 0.000 0.440 138 W N 0.799 122.232 121.300 0.222 0.000 2.302 138 W HA -0.338 4.322 4.660 -0.000 0.000 0.320 138 W C 1.908 178.556 176.519 0.216 0.000 1.241 138 W CA 2.166 59.655 57.345 0.240 0.000 1.264 138 W CB -1.043 28.628 29.460 0.350 0.000 1.154 138 W HN 0.212 nan 8.180 nan 0.000 0.483 139 Y N 1.478 121.801 120.300 0.039 0.000 2.181 139 Y HA -0.235 4.315 4.550 -0.001 0.000 0.288 139 Y C 2.218 178.043 175.900 -0.126 0.000 1.146 139 Y CA 2.719 60.681 58.100 -0.230 0.000 1.164 139 Y CB -0.967 37.474 38.460 -0.031 0.000 0.982 139 Y HN 0.064 nan 8.280 nan 0.000 0.515 140 N N -0.710 118.057 118.700 0.111 0.000 2.188 140 N HA -0.179 4.560 4.740 -0.002 0.000 0.184 140 N C 1.715 177.189 175.510 -0.061 0.000 1.018 140 N CA 1.333 54.400 53.050 0.029 0.000 0.858 140 N CB -0.072 38.480 38.487 0.109 0.000 0.989 140 N HN 0.327 nan 8.380 nan 0.000 0.426 141 Q N -0.330 119.453 119.800 -0.027 0.000 2.049 141 Q HA -0.002 4.337 4.340 -0.002 0.000 0.198 141 Q C 0.621 176.561 176.000 -0.100 0.000 0.971 141 Q CA 1.266 57.048 55.803 -0.035 0.000 0.833 141 Q CB -0.396 28.361 28.738 0.032 0.000 0.896 141 Q HN 0.448 nan 8.270 nan 0.000 0.434 142 T N -2.002 112.443 114.554 -0.183 0.000 3.410 142 T HA 0.318 4.667 4.350 -0.002 0.000 0.328 142 T C -2.361 172.101 174.700 -0.397 0.000 1.567 142 T CA -1.616 60.352 62.100 -0.221 0.000 1.626 142 T CB 1.382 70.169 68.868 -0.135 0.000 0.939 142 T HN -0.106 nan 8.240 nan 0.000 0.656 143 P HA -0.082 nan 4.420 nan 0.000 0.216 143 P C 1.338 178.351 177.300 -0.477 0.000 1.153 143 P CA 1.068 63.764 63.100 -0.674 0.000 0.848 143 P CB 0.203 31.541 31.700 -0.603 0.000 0.787 144 N N -0.134 118.391 118.700 -0.292 0.000 2.106 144 N HA -0.146 4.593 4.740 -0.002 0.000 0.188 144 N C 1.993 177.391 175.510 -0.187 0.000 1.029 144 N CA 1.122 54.050 53.050 -0.203 0.000 0.848 144 N CB -0.708 37.691 38.487 -0.146 0.000 1.007 144 N HN 0.227 nan 8.380 nan 0.000 0.423 145 R N 0.911 121.307 120.500 -0.173 0.000 2.066 145 R HA 0.051 4.390 4.340 -0.002 0.000 0.232 145 R C 2.044 178.263 176.300 -0.134 0.000 1.131 145 R CA 1.402 57.444 56.100 -0.096 0.000 0.955 145 R CB -0.319 29.980 30.300 -0.001 0.000 0.851 145 R HN 0.106 nan 8.270 nan 0.000 0.432 146 A N 1.477 124.057 122.820 -0.400 0.000 1.908 146 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 146 A C 2.073 179.533 177.584 -0.207 0.000 1.181 146 A CA 1.779 53.400 52.037 -0.692 0.000 0.627 146 A CB -0.470 17.688 19.000 -1.404 0.000 0.818 146 A HN 0.416 nan 8.150 nan 0.000 0.445 147 K N -0.770 119.544 120.400 -0.144 0.000 2.103 147 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 147 K C 2.351 178.964 176.600 0.022 0.000 1.048 147 K CA 1.418 57.717 56.287 0.019 0.000 0.930 147 K CB -0.183 32.302 32.500 -0.025 0.000 0.716 147 K HN 0.415 nan 8.250 nan 0.000 0.444 148 R N 0.288 120.758 120.500 -0.050 0.000 2.081 148 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 148 R C 2.303 178.663 176.300 0.100 0.000 1.131 148 R CA 1.311 57.357 56.100 -0.090 0.000 0.960 148 R CB -0.473 29.629 30.300 -0.331 0.000 0.856 148 R HN 0.035 nan 8.270 nan 0.000 0.436 149 V N 1.457 121.490 119.914 0.198 0.000 2.295 149 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 149 V C 2.297 178.548 176.094 0.261 0.000 1.049 149 V CA 1.688 64.150 62.300 0.270 0.000 1.024 149 V CB -0.380 31.715 31.823 0.453 0.000 0.648 149 V HN 0.246 nan 8.190 nan 0.000 0.447 150 I N -0.092 120.698 120.570 0.368 0.000 2.208 150 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 150 I C 2.538 178.819 176.117 0.274 0.000 1.097 150 I CA 1.895 63.443 61.300 0.413 0.000 1.363 150 I CB -0.569 37.638 38.000 0.345 0.000 1.051 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N -0.196 114.456 114.554 0.163 0.000 2.821 151 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 151 T C 1.899 176.627 174.700 0.046 0.000 1.046 151 T CA 1.923 64.081 62.100 0.096 0.000 1.139 151 T CB -0.295 68.608 68.868 0.058 0.000 0.871 151 T HN 0.377 nan 8.240 nan 0.000 0.454 152 T N 1.522 116.085 114.554 0.016 0.000 2.720 152 T HA -0.064 4.285 4.350 -0.002 0.000 0.268 152 T C 1.573 176.138 174.700 -0.225 0.000 1.037 152 T CA 1.203 63.219 62.100 -0.140 0.000 1.144 152 T CB -0.538 68.222 68.868 -0.181 0.000 0.864 152 T HN 0.393 nan 8.240 nan 0.000 0.444 153 F N 0.748 120.658 119.950 -0.066 0.000 2.163 153 F HA 0.040 4.566 4.527 -0.001 0.000 0.297 153 F C 2.821 178.536 175.800 -0.141 0.000 1.094 153 F CA 0.752 58.698 58.000 -0.089 0.000 1.290 153 F CB -0.079 38.969 39.000 0.080 0.000 1.017 153 F HN -0.060 nan 8.300 nan 0.000 0.483 154 R N 0.193 120.795 120.500 0.171 0.000 2.066 154 R HA -0.155 4.184 4.340 -0.002 0.000 0.232 154 R C 2.306 178.571 176.300 -0.057 0.000 1.131 154 R CA 2.068 58.246 56.100 0.131 0.000 0.955 154 R CB -0.492 29.900 30.300 0.152 0.000 0.851 154 R HN 0.370 nan 8.270 nan 0.000 0.432 155 T N -4.043 110.446 114.554 -0.110 0.000 3.010 155 T HA 0.151 4.500 4.350 -0.002 0.000 0.252 155 T C 1.383 175.913 174.700 -0.282 0.000 1.047 155 T CA 0.956 62.961 62.100 -0.158 0.000 1.140 155 T CB 0.322 69.143 68.868 -0.078 0.000 0.885 155 T HN 0.430 nan 8.240 nan 0.000 0.464 156 G N 1.399 109.984 108.800 -0.359 0.000 2.141 156 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.242 156 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.242 156 G C 0.280 174.956 174.900 -0.373 0.000 0.982 156 G CA 0.777 45.623 45.100 -0.424 0.000 0.662 156 G HN 1.291 nan 8.290 nan 0.000 0.527 157 T N -4.143 110.231 114.554 -0.301 0.000 2.926 157 T HA 0.579 4.928 4.350 -0.002 0.000 0.289 157 T C 0.328 174.913 174.700 -0.193 0.000 1.054 157 T CA -0.544 61.421 62.100 -0.224 0.000 1.015 157 T CB 1.472 70.297 68.868 -0.071 0.000 1.167 157 T HN 0.313 nan 8.240 nan 0.000 0.526 158 W N 0.534 121.832 121.300 -0.002 0.000 3.391 158 W HA 0.230 4.889 4.660 -0.001 0.000 0.372 158 W C 0.785 177.365 176.519 0.100 0.000 1.171 158 W CA -0.659 56.717 57.345 0.051 0.000 1.862 158 W CB 0.015 29.483 29.460 0.015 0.000 1.048 158 W HN 0.760 nan 8.180 nan 0.000 0.726 159 D N 1.052 121.591 120.400 0.232 0.000 2.126 159 D HA -0.264 4.375 4.640 -0.002 0.000 0.190 159 D C 2.275 178.655 176.300 0.135 0.000 1.001 159 D CA 2.053 56.143 54.000 0.150 0.000 0.841 159 D CB -0.808 40.037 40.800 0.074 0.000 0.949 159 D HN 0.174 nan 8.370 nan 0.000 0.446 160 A N -0.431 122.459 122.820 0.117 0.000 2.076 160 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 160 A C 1.495 178.978 177.584 -0.168 0.000 1.160 160 A CA 1.156 53.167 52.037 -0.043 0.000 0.653 160 A CB -0.785 18.147 19.000 -0.114 0.000 0.801 160 A HN 0.366 nan 8.150 nan 0.000 0.455 161 Y N -0.982 119.382 120.300 0.107 0.000 2.458 161 Y HA 0.278 4.827 4.550 -0.002 0.000 0.256 161 Y C 0.950 176.873 175.900 0.038 0.000 1.159 161 Y CA -0.003 58.145 58.100 0.079 0.000 1.261 161 Y CB 0.357 38.879 38.460 0.105 0.000 1.119 161 Y HN 0.135 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.342 56.287 0.091 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543