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 2fzs_1_M DATA FIRST_RESID 1 DATA SEQUENCE ALVPMVIXXX XXXXRSFDIY SRLLKERVIF LTGQVEDHMA NLIVAQMLFL DATA SEQUENCE EAENPEKDIY LYINSPGGVI TAGMSIYDTM QFIKPDVSTI CMGQAASMGA DATA SEQUENCE FLLTAGAKGK RFCLPNSRVM IHQPLGGYQG QATDIEIHAR EILKVKGRMN DATA SEQUENCE ELMALHTGQS LEQIERDTER DRFLSAPEAV EYGLVDSILT HRN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 L N -0.435 120.797 121.223 0.015 0.000 3.111 2 L HA 0.722 5.062 4.340 0.001 0.000 0.259 2 L C -1.931 174.938 176.870 -0.001 0.000 0.946 2 L CA -0.899 53.943 54.840 0.002 0.000 1.119 2 L CB 0.895 42.950 42.059 -0.007 0.000 1.698 2 L HN 0.515 nan 8.230 nan 0.000 0.540 3 V N 2.959 122.869 119.914 -0.005 0.000 2.482 3 V HA 0.562 4.683 4.120 0.001 0.000 0.295 3 V C -1.962 174.102 176.094 -0.050 0.000 1.026 3 V CA -1.151 61.129 62.300 -0.033 0.000 0.856 3 V CB 1.881 33.715 31.823 0.018 0.000 1.001 3 V HN 0.724 nan 8.190 nan 0.000 0.424 4 P HA 0.294 nan 4.420 nan 0.000 0.269 4 P C -0.474 176.801 177.300 -0.042 0.000 1.209 4 P CA -0.197 62.865 63.100 -0.063 0.000 0.776 4 P CB 0.365 32.014 31.700 -0.085 0.000 0.876 5 M N 1.697 121.288 119.600 -0.014 0.000 2.318 5 M HA 0.364 4.845 4.480 0.001 0.000 0.347 5 M C -0.300 176.018 176.300 0.029 0.000 1.175 5 M CA -0.654 54.656 55.300 0.017 0.000 1.075 5 M CB 1.557 34.167 32.600 0.017 0.000 1.614 5 M HN 0.054 nan 8.290 nan 0.000 0.456 6 V N 3.489 123.448 119.914 0.075 0.000 3.019 6 V HA 0.632 4.752 4.120 0.001 0.000 0.317 6 V C 0.056 176.239 176.094 0.148 0.000 1.094 6 V CA -0.858 61.492 62.300 0.085 0.000 1.000 6 V CB 2.448 34.308 31.823 0.063 0.000 1.060 6 V HN 0.876 nan 8.190 nan 0.000 0.443 16 S N 1.306 116.941 115.700 -0.107 0.000 2.576 16 S HA 0.442 4.912 4.470 0.001 0.000 0.272 16 S C -0.887 173.560 174.600 -0.255 0.000 1.352 16 S CA 0.372 58.529 58.200 -0.070 0.000 1.021 16 S CB 0.262 63.436 63.200 -0.043 0.000 0.887 16 S HN 0.302 nan 8.310 nan 0.000 0.542 17 F N 1.642 121.597 119.950 0.008 0.000 2.581 17 F HA 0.284 4.812 4.527 0.001 0.000 0.311 17 F C 0.040 175.841 175.800 0.002 0.000 1.113 17 F CA -1.166 56.841 58.000 0.012 0.000 0.935 17 F CB 1.425 40.439 39.000 0.023 0.000 1.232 17 F HN 0.573 nan 8.300 nan 0.000 0.445 18 D N 1.696 122.205 120.400 0.181 0.000 2.361 18 D HA 0.013 4.653 4.640 0.001 0.000 0.239 18 D C 1.223 177.562 176.300 0.065 0.000 1.200 18 D CA -0.231 53.827 54.000 0.096 0.000 0.915 18 D CB 0.733 41.584 40.800 0.084 0.000 1.170 18 D HN 0.525 nan 8.370 nan 0.000 0.444 19 I N 0.322 120.835 120.570 -0.095 0.000 2.208 19 I HA -0.302 3.869 4.170 0.001 0.000 0.245 19 I C 1.604 177.629 176.117 -0.154 0.000 1.097 19 I CA 1.493 62.669 61.300 -0.207 0.000 1.363 19 I CB -0.275 37.490 38.000 -0.392 0.000 1.051 19 I HN 0.393 nan 8.210 nan 0.000 0.413 20 Y N 0.136 120.491 120.300 0.092 0.000 2.200 20 Y HA -0.171 4.380 4.550 0.001 0.000 0.290 20 Y C 2.805 178.807 175.900 0.171 0.000 1.137 20 Y CA 1.346 59.538 58.100 0.154 0.000 1.163 20 Y CB -1.272 37.272 38.460 0.139 0.000 0.988 20 Y HN 0.124 nan 8.280 nan 0.000 0.518 21 S N -0.147 115.736 115.700 0.304 0.000 2.370 21 S HA -0.197 4.274 4.470 0.001 0.000 0.226 21 S C 2.157 176.880 174.600 0.206 0.000 1.033 21 S CA 1.074 59.459 58.200 0.308 0.000 1.011 21 S CB -0.215 63.233 63.200 0.413 0.000 0.852 21 S HN 0.276 nan 8.310 nan 0.000 0.457 22 R N 1.202 121.755 120.500 0.088 0.000 2.091 22 R HA 0.051 4.391 4.340 0.001 0.000 0.238 22 R C 2.161 178.440 176.300 -0.034 0.000 1.136 22 R CA 1.172 57.191 56.100 -0.135 0.000 0.959 22 R CB -1.109 29.120 30.300 -0.118 0.000 0.856 22 R HN 0.435 nan 8.270 nan 0.000 0.437 23 L N 0.313 121.592 121.223 0.093 0.000 2.201 23 L HA -0.162 4.178 4.340 0.001 0.000 0.212 23 L C 2.327 179.293 176.870 0.159 0.000 1.105 23 L CA 0.354 55.284 54.840 0.151 0.000 0.775 23 L CB -0.383 41.856 42.059 0.299 0.000 0.913 23 L HN 0.125 nan 8.230 nan 0.000 0.440 24 L N 0.178 121.516 121.223 0.192 0.000 2.083 24 L HA -0.213 4.128 4.340 0.001 0.000 0.209 24 L C 2.464 179.443 176.870 0.182 0.000 1.083 24 L CA 1.740 56.705 54.840 0.209 0.000 0.752 24 L CB -0.521 41.691 42.059 0.254 0.000 0.899 24 L HN 0.094 nan 8.230 nan 0.000 0.433 25 K N -0.479 119.985 120.400 0.106 0.000 2.211 25 K HA -0.145 4.176 4.320 0.001 0.000 0.204 25 K C 1.328 177.958 176.600 0.050 0.000 1.047 25 K CA 1.243 57.561 56.287 0.052 0.000 0.935 25 K CB 0.025 32.468 32.500 -0.095 0.000 0.728 25 K HN 0.442 nan 8.250 nan 0.000 0.452 26 E N 0.266 120.503 120.200 0.062 0.000 2.489 26 E HA -0.010 4.340 4.350 0.001 0.000 0.193 26 E C -0.159 176.525 176.600 0.140 0.000 1.057 26 E CA 0.083 56.529 56.400 0.077 0.000 0.866 26 E CB 0.233 29.969 29.700 0.061 0.000 0.916 26 E HN 0.211 nan 8.360 nan 0.000 0.500 27 R N -0.482 120.101 120.500 0.138 0.000 3.774 27 R HA -0.111 4.229 4.340 0.001 0.000 0.320 27 R C -0.631 175.779 176.300 0.183 0.000 1.175 27 R CA 0.338 56.522 56.100 0.140 0.000 0.849 27 R CB -2.272 28.091 30.300 0.106 0.000 1.365 27 R HN -0.051 nan 8.270 nan 0.000 0.502 28 V N 1.879 121.891 119.914 0.163 0.000 2.398 28 V HA 0.545 4.666 4.120 0.001 0.000 0.286 28 V C 0.528 176.617 176.094 -0.008 0.000 1.026 28 V CA -0.389 61.971 62.300 0.100 0.000 0.868 28 V CB 1.898 33.759 31.823 0.063 0.000 0.982 28 V HN 0.130 nan 8.190 nan 0.000 0.443 29 I N 4.428 124.944 120.570 -0.091 0.000 2.608 29 I HA 0.534 4.705 4.170 0.001 0.000 0.295 29 I C -1.112 174.872 176.117 -0.220 0.000 1.049 29 I CA -0.384 60.875 61.300 -0.068 0.000 1.063 29 I CB 2.218 40.236 38.000 0.030 0.000 1.248 29 I HN 0.400 nan 8.210 nan 0.000 0.424 30 F N 5.689 125.702 119.950 0.106 0.000 2.458 30 F HA 0.529 5.056 4.527 0.001 0.000 0.336 30 F C -0.235 175.585 175.800 0.032 0.000 1.114 30 F CA -0.610 57.443 58.000 0.087 0.000 0.987 30 F CB 1.556 40.554 39.000 -0.004 0.000 1.130 30 F HN 0.195 nan 8.300 nan 0.000 0.458 31 L N 3.542 124.904 121.223 0.232 0.000 2.294 31 L HA 0.615 4.955 4.340 0.001 0.000 0.283 31 L C -1.060 175.900 176.870 0.149 0.000 1.015 31 L CA 0.076 55.004 54.840 0.145 0.000 0.831 31 L CB 0.897 43.024 42.059 0.112 0.000 1.217 31 L HN 0.646 nan 8.230 nan 0.000 0.420 32 T N 3.585 118.199 114.554 0.100 0.000 2.879 32 T HA 0.756 5.107 4.350 0.001 0.000 0.290 32 T C 0.010 174.742 174.700 0.052 0.000 0.993 32 T CA 0.153 62.301 62.100 0.079 0.000 0.975 32 T CB 1.678 70.573 68.868 0.044 0.000 0.981 32 T HN 1.067 nan 8.240 nan 0.000 0.439 33 G N 2.732 111.565 108.800 0.055 0.000 2.660 33 G HA2 -0.145 3.815 3.960 0.001 0.000 0.215 33 G HA3 -0.145 3.815 3.960 0.001 0.000 0.215 33 G C -0.907 174.021 174.900 0.047 0.000 1.345 33 G CA -1.031 44.096 45.100 0.045 0.000 0.877 33 G HN 0.726 nan 8.290 nan 0.000 0.549 34 Q N -0.419 119.407 119.800 0.042 0.000 2.286 34 Q HA 0.292 4.632 4.340 0.001 0.000 0.290 34 Q C 0.773 176.798 176.000 0.042 0.000 1.049 34 Q CA 0.054 55.882 55.803 0.041 0.000 0.923 34 Q CB 1.089 29.851 28.738 0.039 0.000 1.183 34 Q HN 0.670 nan 8.270 nan 0.000 0.383 35 V N 3.706 123.644 119.914 0.041 0.000 2.470 35 V HA 0.100 4.221 4.120 0.001 0.000 0.276 35 V C 0.482 176.594 176.094 0.030 0.000 1.040 35 V CA 0.401 62.725 62.300 0.039 0.000 1.008 35 V CB 0.228 32.075 31.823 0.041 0.000 0.990 35 V HN 0.700 nan 8.190 nan 0.000 0.477 36 E N 2.217 122.434 120.200 0.029 0.000 2.449 36 E HA 0.273 4.623 4.350 0.001 0.000 0.278 36 E C -0.185 176.412 176.600 -0.005 0.000 0.992 36 E CA -0.852 55.559 56.400 0.019 0.000 0.807 36 E CB 1.873 31.598 29.700 0.041 0.000 1.350 36 E HN 0.554 nan 8.360 nan 0.000 0.462 37 D N 0.218 120.580 120.400 -0.062 0.000 2.116 37 D HA -0.199 4.441 4.640 0.001 0.000 0.193 37 D C 1.442 177.629 176.300 -0.189 0.000 0.998 37 D CA 1.542 55.443 54.000 -0.165 0.000 0.836 37 D CB 0.029 40.648 40.800 -0.302 0.000 0.951 37 D HN 0.404 nan 8.370 nan 0.000 0.449 38 H N -0.010 119.069 119.070 0.016 0.000 2.333 38 H HA -0.023 4.534 4.556 0.001 0.000 0.302 38 H C 2.314 177.651 175.328 0.015 0.000 1.075 38 H CA 1.455 57.512 56.048 0.014 0.000 1.348 38 H CB -0.218 29.550 29.762 0.011 0.000 1.393 38 H HN 0.252 nan 8.280 nan 0.000 0.509 39 M N 0.477 120.150 119.600 0.123 0.000 2.213 39 M HA 0.091 4.571 4.480 0.001 0.000 0.263 39 M C 2.428 178.760 176.300 0.054 0.000 1.062 39 M CA 1.812 57.156 55.300 0.073 0.000 1.105 39 M CB -0.496 32.138 32.600 0.057 0.000 1.385 39 M HN 0.058 nan 8.290 nan 0.000 0.417 40 A N 0.794 123.638 122.820 0.041 0.000 1.898 40 A HA -0.144 4.177 4.320 0.001 0.000 0.216 40 A C 2.257 179.861 177.584 0.032 0.000 1.181 40 A CA 1.942 53.999 52.037 0.034 0.000 0.620 40 A CB -1.140 17.872 19.000 0.019 0.000 0.819 40 A HN 0.644 nan 8.150 nan 0.000 0.442 41 N N -0.023 118.690 118.700 0.021 0.000 2.149 41 N HA -0.143 4.597 4.740 0.001 0.000 0.188 41 N C 1.546 177.085 175.510 0.049 0.000 1.019 41 N CA 1.566 54.633 53.050 0.028 0.000 0.857 41 N CB -0.488 38.013 38.487 0.024 0.000 0.997 41 N HN 0.333 nan 8.380 nan 0.000 0.426 42 L N 0.652 121.910 121.223 0.057 0.000 2.093 42 L HA 0.057 4.398 4.340 0.001 0.000 0.208 42 L C 2.141 179.045 176.870 0.056 0.000 1.085 42 L CA 1.114 55.986 54.840 0.053 0.000 0.755 42 L CB -0.375 41.712 42.059 0.046 0.000 0.904 42 L HN 0.193 nan 8.230 nan 0.000 0.435 43 I N -2.022 118.581 120.570 0.056 0.000 2.179 43 I HA -0.279 3.892 4.170 0.001 0.000 0.242 43 I C 2.319 178.475 176.117 0.066 0.000 1.088 43 I CA 1.023 62.360 61.300 0.061 0.000 1.357 43 I CB -0.344 37.691 38.000 0.059 0.000 1.051 43 I HN 0.036 nan 8.210 nan 0.000 0.409 44 V N 1.162 121.111 119.914 0.059 0.000 2.255 44 V HA -0.351 3.769 4.120 0.001 0.000 0.247 44 V C 2.742 178.881 176.094 0.076 0.000 1.051 44 V CA 2.206 64.541 62.300 0.059 0.000 1.018 44 V CB -1.045 30.803 31.823 0.042 0.000 0.641 44 V HN 0.519 nan 8.190 nan 0.000 0.445 45 A N -1.121 121.744 122.820 0.074 0.000 1.908 45 A HA -0.311 4.010 4.320 0.001 0.000 0.218 45 A C 2.164 179.829 177.584 0.135 0.000 1.181 45 A CA 2.101 54.193 52.037 0.090 0.000 0.627 45 A CB -0.536 18.503 19.000 0.065 0.000 0.818 45 A HN 0.640 nan 8.150 nan 0.000 0.445 46 Q N -1.054 118.821 119.800 0.124 0.000 2.084 46 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 46 Q C 2.217 178.334 176.000 0.194 0.000 0.978 46 Q CA 1.811 57.721 55.803 0.178 0.000 0.844 46 Q CB -0.284 28.535 28.738 0.136 0.000 0.898 46 Q HN 0.741 nan 8.270 nan 0.000 0.426 47 M N 0.067 119.741 119.600 0.124 0.000 2.086 47 M HA -0.195 4.285 4.480 0.001 0.000 0.261 47 M C 2.116 178.474 176.300 0.096 0.000 1.067 47 M CA 1.425 56.778 55.300 0.089 0.000 1.116 47 M CB -0.298 32.338 32.600 0.060 0.000 1.348 47 M HN 0.221 nan 8.290 nan 0.000 0.407 48 L N -0.946 120.353 121.223 0.126 0.000 2.042 48 L HA -0.226 4.115 4.340 0.001 0.000 0.210 48 L C 2.544 179.500 176.870 0.145 0.000 1.076 48 L CA 1.286 56.206 54.840 0.132 0.000 0.749 48 L CB -0.779 41.362 42.059 0.136 0.000 0.893 48 L HN 0.223 nan 8.230 nan 0.000 0.432 49 F N 0.875 120.854 119.950 0.048 0.000 2.069 49 F HA -0.255 4.272 4.527 0.001 0.000 0.298 49 F C 2.228 178.052 175.800 0.040 0.000 1.113 49 F CA 1.643 59.672 58.000 0.048 0.000 1.214 49 F CB -0.334 38.700 39.000 0.057 0.000 0.978 49 F HN -0.130 nan 8.300 nan 0.000 0.474 50 L N 0.051 121.222 121.223 -0.087 0.000 2.046 50 L HA -0.213 4.128 4.340 0.001 0.000 0.208 50 L C 2.554 179.317 176.870 -0.179 0.000 1.077 50 L CA 1.855 56.575 54.840 -0.199 0.000 0.747 50 L CB -0.952 41.088 42.059 -0.032 0.000 0.896 50 L HN 0.271 nan 8.230 nan 0.000 0.432 51 E N 0.581 120.723 120.200 -0.096 0.000 2.070 51 E HA -0.307 4.044 4.350 0.001 0.000 0.197 51 E C 2.184 178.720 176.600 -0.106 0.000 1.004 51 E CA 1.577 57.925 56.400 -0.086 0.000 0.805 51 E CB -0.025 29.650 29.700 -0.040 0.000 0.744 51 E HN 0.474 nan 8.360 nan 0.000 0.451 52 A N 1.117 123.871 122.820 -0.111 0.000 1.933 52 A HA -0.204 4.116 4.320 0.001 0.000 0.218 52 A C 1.998 179.481 177.584 -0.168 0.000 1.175 52 A CA 1.555 53.529 52.037 -0.106 0.000 0.628 52 A CB -0.429 18.538 19.000 -0.055 0.000 0.814 52 A HN 0.263 nan 8.150 nan 0.000 0.444 53 E N -0.444 119.574 120.200 -0.304 0.000 2.072 53 E HA -0.096 4.254 4.350 0.001 0.000 0.191 53 E C 0.134 176.636 176.600 -0.163 0.000 0.985 53 E CA 0.860 57.085 56.400 -0.291 0.000 0.801 53 E CB -0.085 29.345 29.700 -0.450 0.000 0.750 53 E HN 0.540 nan 8.360 nan 0.000 0.452 54 N N -0.907 117.704 118.700 -0.149 0.000 2.812 54 N HA 0.062 4.802 4.740 0.001 0.000 0.262 54 N C -2.532 172.921 175.510 -0.095 0.000 1.241 54 N CA -1.094 51.896 53.050 -0.099 0.000 0.854 54 N CB 1.571 40.010 38.487 -0.080 0.000 1.506 54 N HN -0.251 nan 8.380 nan 0.000 0.576 55 P HA 0.042 nan 4.420 nan 0.000 0.233 55 P C 0.488 177.738 177.300 -0.083 0.000 1.167 55 P CA 0.865 63.913 63.100 -0.087 0.000 0.770 55 P CB 0.833 32.484 31.700 -0.082 0.000 0.837 56 E N -0.175 119.983 120.200 -0.071 0.000 2.276 56 E HA 0.084 4.435 4.350 0.001 0.000 0.193 56 E C 0.594 177.156 176.600 -0.063 0.000 0.983 56 E CA 0.572 56.935 56.400 -0.062 0.000 0.861 56 E CB -0.081 29.590 29.700 -0.048 0.000 0.817 56 E HN 0.243 nan 8.360 nan 0.000 0.485 57 K N 1.538 121.899 120.400 -0.066 0.000 2.174 57 K HA 0.140 4.460 4.320 0.001 0.000 0.275 57 K C -0.597 175.939 176.600 -0.106 0.000 1.015 57 K CA -0.660 55.590 56.287 -0.062 0.000 0.933 57 K CB 0.885 33.360 32.500 -0.041 0.000 1.025 57 K HN -0.022 nan 8.250 nan 0.000 0.463 58 D N 1.698 122.015 120.400 -0.138 0.000 2.378 58 D HA 0.103 4.743 4.640 0.001 0.000 0.238 58 D C 0.100 176.153 176.300 -0.412 0.000 1.180 58 D CA 0.387 54.215 54.000 -0.286 0.000 0.895 58 D CB 0.573 41.142 40.800 -0.386 0.000 1.192 58 D HN 0.267 nan 8.370 nan 0.000 0.438 59 I N 0.908 121.180 120.570 -0.496 0.000 2.569 59 I HA 0.234 4.404 4.170 0.001 0.000 0.296 59 I C -0.917 174.820 176.117 -0.633 0.000 1.028 59 I CA -0.917 60.140 61.300 -0.405 0.000 1.082 59 I CB 1.316 39.202 38.000 -0.189 0.000 1.264 59 I HN 0.166 nan 8.210 nan 0.000 0.429 60 Y N 5.838 126.109 120.300 -0.048 0.000 2.334 60 Y HA 0.471 5.022 4.550 0.001 0.000 0.336 60 Y C -0.428 175.397 175.900 -0.125 0.000 0.960 60 Y CA -0.787 57.251 58.100 -0.104 0.000 1.164 60 Y CB 1.448 39.841 38.460 -0.111 0.000 1.155 60 Y HN 0.305 nan 8.280 nan 0.000 0.478 61 L N 5.140 126.336 121.223 -0.046 0.000 2.276 61 L HA 0.481 4.821 4.340 0.001 0.000 0.286 61 L C -1.493 175.334 176.870 -0.072 0.000 1.024 61 L CA -0.798 54.018 54.840 -0.040 0.000 0.826 61 L CB -0.141 41.902 42.059 -0.026 0.000 1.211 61 L HN 0.456 nan 8.230 nan 0.000 0.422 62 Y N 5.501 125.761 120.300 -0.068 0.000 2.316 62 Y HA 0.485 5.036 4.550 0.001 0.000 0.331 62 Y C 0.154 176.113 175.900 0.097 0.000 1.083 62 Y CA 0.082 58.200 58.100 0.029 0.000 1.206 62 Y CB 1.003 39.491 38.460 0.047 0.000 1.195 62 Y HN 0.423 nan 8.280 nan 0.000 0.497 63 I N 3.886 124.599 120.570 0.238 0.000 2.410 63 I HA 0.236 4.407 4.170 0.001 0.000 0.286 63 I C -0.734 175.489 176.117 0.177 0.000 1.009 63 I CA -0.676 60.728 61.300 0.173 0.000 1.111 63 I CB 1.439 39.501 38.000 0.102 0.000 1.262 63 I HN 0.540 nan 8.210 nan 0.000 0.443 64 N N 4.622 123.421 118.700 0.165 0.000 2.664 64 N HA 0.371 5.112 4.740 0.001 0.000 0.257 64 N C -1.578 173.989 175.510 0.095 0.000 1.108 64 N CA -0.121 53.006 53.050 0.128 0.000 0.822 64 N CB 1.417 39.982 38.487 0.130 0.000 1.199 64 N HN 0.543 nan 8.380 nan 0.000 0.529 65 S N 3.019 118.766 115.700 0.078 0.000 2.546 65 S HA 0.566 5.037 4.470 0.001 0.000 0.272 65 S C -2.373 172.256 174.600 0.048 0.000 1.140 65 S CA -1.188 57.049 58.200 0.062 0.000 0.920 65 S CB 1.638 64.876 63.200 0.063 0.000 1.083 65 S HN 0.357 nan 8.310 nan 0.000 0.476 66 P HA 0.300 nan 4.420 nan 0.000 0.245 66 P C 0.811 178.121 177.300 0.017 0.000 1.206 66 P CA 0.909 64.031 63.100 0.038 0.000 0.781 66 P CB -0.006 31.724 31.700 0.050 0.000 0.994 67 G N -1.659 107.154 108.800 0.020 0.000 2.250 67 G HA2 0.378 4.338 3.960 0.001 0.000 0.252 67 G HA3 0.378 4.338 3.960 0.001 0.000 0.252 67 G C -0.486 174.434 174.900 0.033 0.000 1.325 67 G CA -0.136 44.971 45.100 0.011 0.000 1.091 67 G HN 0.515 nan 8.290 nan 0.000 0.476 68 G N -2.569 106.254 108.800 0.038 0.000 2.350 68 G HA2 0.519 4.480 3.960 0.001 0.000 0.276 68 G HA3 0.519 4.480 3.960 0.001 0.000 0.276 68 G C -1.003 173.908 174.900 0.019 0.000 1.313 68 G CA 0.482 45.602 45.100 0.032 0.000 0.903 68 G HN 1.735 nan 8.290 nan 0.000 0.490 69 V N 1.597 121.516 119.914 0.010 0.000 2.530 69 V HA 0.257 4.378 4.120 0.001 0.000 0.282 69 V C 1.810 177.888 176.094 -0.027 0.000 1.048 69 V CA 0.031 62.328 62.300 -0.005 0.000 0.997 69 V CB 1.043 32.864 31.823 -0.002 0.000 0.987 69 V HN 0.630 nan 8.190 nan 0.000 0.477 70 I N 3.473 124.013 120.570 -0.050 0.000 2.179 70 I HA -0.207 3.964 4.170 0.001 0.000 0.242 70 I C 2.622 178.690 176.117 -0.081 0.000 1.088 70 I CA 1.967 63.209 61.300 -0.097 0.000 1.357 70 I CB -0.395 37.528 38.000 -0.128 0.000 1.051 70 I HN 0.929 nan 8.210 nan 0.000 0.409 71 T N -0.574 113.947 114.554 -0.054 0.000 2.788 71 T HA -0.115 4.236 4.350 0.001 0.000 0.268 71 T C 1.996 176.682 174.700 -0.022 0.000 1.044 71 T CA 1.007 63.084 62.100 -0.039 0.000 1.139 71 T CB -0.558 68.291 68.868 -0.031 0.000 0.867 71 T HN 0.347 nan 8.240 nan 0.000 0.454 72 A N 2.091 124.898 122.820 -0.021 0.000 1.877 72 A HA 0.224 4.544 4.320 0.001 0.000 0.216 72 A C 2.807 180.400 177.584 0.015 0.000 1.186 72 A CA 1.771 53.801 52.037 -0.011 0.000 0.620 72 A CB -1.725 17.267 19.000 -0.013 0.000 0.822 72 A HN 0.619 nan 8.150 nan 0.000 0.443 73 G N -0.726 108.082 108.800 0.014 0.000 2.505 73 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 73 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 73 G C 1.413 176.376 174.900 0.106 0.000 1.145 73 G CA 1.532 46.663 45.100 0.052 0.000 0.761 73 G HN 0.367 nan 8.290 nan 0.000 0.571 74 M N 1.844 121.477 119.600 0.056 0.000 2.394 74 M HA -0.005 4.475 4.480 0.001 0.000 0.264 74 M C 2.852 179.240 176.300 0.147 0.000 1.073 74 M CA 1.290 56.663 55.300 0.122 0.000 1.111 74 M CB -1.007 31.612 32.600 0.031 0.000 1.401 74 M HN 0.445 nan 8.290 nan 0.000 0.448 75 S N 0.743 116.490 115.700 0.079 0.000 2.368 75 S HA -0.104 4.366 4.470 0.001 0.000 0.225 75 S C 1.975 176.623 174.600 0.080 0.000 1.030 75 S CA 1.061 59.294 58.200 0.056 0.000 0.999 75 S CB -0.797 62.413 63.200 0.017 0.000 0.844 75 S HN 0.488 nan 8.310 nan 0.000 0.459 76 I N 0.166 120.797 120.570 0.101 0.000 2.163 76 I HA -0.098 4.072 4.170 0.001 0.000 0.240 76 I C 2.551 178.750 176.117 0.137 0.000 1.081 76 I CA 1.751 63.114 61.300 0.105 0.000 1.353 76 I CB -0.681 37.380 38.000 0.103 0.000 1.054 76 I HN 0.271 nan 8.210 nan 0.000 0.407 77 Y N 2.245 122.598 120.300 0.089 0.000 2.069 77 Y HA -0.372 4.178 4.550 0.001 0.000 0.278 77 Y C 2.230 178.183 175.900 0.089 0.000 1.175 77 Y CA 2.128 60.291 58.100 0.105 0.000 1.134 77 Y CB -0.357 38.239 38.460 0.226 0.000 0.965 77 Y HN 0.189 nan 8.280 nan 0.000 0.498 78 D N -1.022 119.499 120.400 0.200 0.000 2.219 78 D HA -0.128 4.512 4.640 0.001 0.000 0.205 78 D C 2.133 178.453 176.300 0.033 0.000 0.970 78 D CA 1.675 55.721 54.000 0.077 0.000 0.851 78 D CB -0.383 40.498 40.800 0.134 0.000 0.943 78 D HN 0.417 nan 8.370 nan 0.000 0.488 79 T N 0.681 115.260 114.554 0.042 0.000 2.708 79 T HA -0.134 4.217 4.350 0.001 0.000 0.266 79 T C 2.132 176.864 174.700 0.053 0.000 1.037 79 T CA 0.950 63.095 62.100 0.075 0.000 1.146 79 T CB -0.143 68.761 68.868 0.060 0.000 0.865 79 T HN 0.155 nan 8.240 nan 0.000 0.435 80 M N 0.864 120.439 119.600 -0.041 0.000 2.108 80 M HA -0.140 4.341 4.480 0.001 0.000 0.261 80 M C 2.529 178.749 176.300 -0.132 0.000 1.066 80 M CA 1.374 56.613 55.300 -0.102 0.000 1.107 80 M CB -0.302 32.197 32.600 -0.167 0.000 1.356 80 M HN 0.126 nan 8.290 nan 0.000 0.406 81 Q N -0.845 118.841 119.800 -0.191 0.000 2.187 81 Q HA -0.058 4.282 4.340 0.001 0.000 0.199 81 Q C 1.877 177.866 176.000 -0.019 0.000 0.957 81 Q CA 1.273 56.990 55.803 -0.144 0.000 0.857 81 Q CB -0.689 27.920 28.738 -0.215 0.000 0.929 81 Q HN 0.523 nan 8.270 nan 0.000 0.453 82 F N 2.354 122.246 119.950 -0.096 0.000 2.163 82 F HA 0.013 4.541 4.527 0.001 0.000 0.297 82 F C 1.180 176.950 175.800 -0.051 0.000 1.094 82 F CA 0.006 57.973 58.000 -0.055 0.000 1.290 82 F CB 0.002 38.982 39.000 -0.033 0.000 1.017 82 F HN -0.005 nan 8.300 nan 0.000 0.483 83 I N -0.421 120.112 120.570 -0.062 0.000 2.836 83 I HA 0.053 4.223 4.170 0.001 0.000 0.285 83 I C 1.222 177.218 176.117 -0.202 0.000 1.174 83 I CA -0.531 60.676 61.300 -0.155 0.000 1.405 83 I CB 0.716 38.706 38.000 -0.016 0.000 1.385 83 I HN 0.065 nan 8.210 nan 0.000 0.594 84 K N 2.677 122.955 120.400 -0.204 0.000 2.026 84 K HA 0.055 4.376 4.320 0.001 0.000 0.208 84 K C -1.438 175.086 176.600 -0.126 0.000 1.048 84 K CA 0.782 56.969 56.287 -0.165 0.000 0.929 84 K CB -1.609 30.802 32.500 -0.149 0.000 0.713 84 K HN 0.542 nan 8.250 nan 0.000 0.439 85 P HA -0.018 nan 4.420 nan 0.000 0.268 85 P C -0.807 176.420 177.300 -0.122 0.000 1.205 85 P CA 0.200 63.231 63.100 -0.115 0.000 0.771 85 P CB 0.337 31.966 31.700 -0.119 0.000 0.858 86 D N 0.957 121.282 120.400 -0.125 0.000 2.455 86 D HA 0.073 4.714 4.640 0.001 0.000 0.241 86 D C -0.247 175.952 176.300 -0.168 0.000 1.138 86 D CA 0.417 54.339 54.000 -0.131 0.000 0.877 86 D CB 0.303 41.032 40.800 -0.118 0.000 1.187 86 D HN -0.059 nan 8.370 nan 0.000 0.451 87 V N 2.275 122.096 119.914 -0.155 0.000 2.328 87 V HA 0.177 4.297 4.120 0.001 0.000 0.278 87 V C 0.434 176.432 176.094 -0.161 0.000 1.021 87 V CA -0.664 61.533 62.300 -0.171 0.000 0.838 87 V CB 1.422 33.167 31.823 -0.130 0.000 0.999 87 V HN 0.473 nan 8.190 nan 0.000 0.447 88 S N 4.418 120.001 115.700 -0.195 0.000 2.523 88 S HA 0.526 4.997 4.470 0.001 0.000 0.275 88 S C 0.278 174.857 174.600 -0.035 0.000 1.281 88 S CA -0.390 57.764 58.200 -0.076 0.000 1.050 88 S CB 0.588 63.809 63.200 0.035 0.000 0.937 88 S HN 0.944 nan 8.310 nan 0.000 0.492 89 T N 2.634 117.169 114.554 -0.033 0.000 2.855 89 T HA 0.748 5.099 4.350 0.001 0.000 0.281 89 T C -0.627 174.081 174.700 0.012 0.000 1.007 89 T CA -0.743 61.332 62.100 -0.042 0.000 1.009 89 T CB 0.848 69.676 68.868 -0.067 0.000 0.983 89 T HN 0.413 nan 8.240 nan 0.000 0.455 90 I N 1.791 122.325 120.570 -0.059 0.000 2.500 90 I HA 0.330 4.501 4.170 0.001 0.000 0.286 90 I C -0.178 175.953 176.117 0.023 0.000 1.063 90 I CA -0.607 60.665 61.300 -0.046 0.000 1.062 90 I CB 1.736 39.504 38.000 -0.386 0.000 1.223 90 I HN 0.908 nan 8.210 nan 0.000 0.435 91 C N 8.884 128.235 119.300 0.085 0.000 2.394 91 C HA 0.774 5.234 4.460 0.001 0.000 0.362 91 C C 0.241 175.322 174.990 0.151 0.000 1.268 91 C CA -0.534 58.551 59.018 0.112 0.000 1.828 91 C CB -0.916 26.872 27.740 0.082 0.000 2.442 91 C HN 0.788 nan 8.230 nan 0.000 0.549 92 M N 6.315 126.030 119.600 0.192 0.000 2.393 92 M HA 0.685 5.166 4.480 0.001 0.000 0.316 92 M C 0.651 177.029 176.300 0.130 0.000 1.087 92 M CA 0.320 55.725 55.300 0.175 0.000 0.937 92 M CB 1.617 34.357 32.600 0.233 0.000 1.668 92 M HN 0.956 nan 8.290 nan 0.000 0.438 93 G N 2.549 111.407 108.800 0.095 0.000 4.163 93 G HA2 -0.257 3.704 3.960 0.001 0.000 0.300 93 G HA3 -0.257 3.704 3.960 0.001 0.000 0.300 93 G C -0.363 174.582 174.900 0.075 0.000 1.488 93 G CA 0.638 45.784 45.100 0.077 0.000 1.052 93 G HN 1.249 nan 8.290 nan 0.000 0.687 94 Q N -0.875 118.974 119.800 0.081 0.000 2.522 94 Q HA 0.730 5.071 4.340 0.001 0.000 0.285 94 Q C -1.041 175.000 176.000 0.070 0.000 0.982 94 Q CA -0.414 55.435 55.803 0.077 0.000 0.805 94 Q CB 1.872 30.659 28.738 0.083 0.000 1.457 94 Q HN 2.037 nan 8.270 nan 0.000 0.394 95 A N 0.873 123.724 122.820 0.052 0.000 2.410 95 A HA 0.825 5.145 4.320 0.001 0.000 0.289 95 A C -1.092 176.488 177.584 -0.006 0.000 1.200 95 A CA -0.098 51.959 52.037 0.034 0.000 0.751 95 A CB 1.112 20.133 19.000 0.034 0.000 1.161 95 A HN 0.882 nan 8.150 nan 0.000 0.459 96 A N 2.042 124.847 122.820 -0.025 0.000 2.342 96 A HA 0.851 5.171 4.320 0.001 0.000 0.323 96 A C 0.873 178.361 177.584 -0.159 0.000 1.125 96 A CA 0.403 52.374 52.037 -0.109 0.000 0.785 96 A CB 0.885 19.833 19.000 -0.087 0.000 1.221 96 A HN 2.439 nan 8.150 nan 0.000 0.463 97 S N 1.152 116.677 115.700 -0.292 0.000 4.150 97 S HA -0.375 4.096 4.470 0.001 0.000 0.551 97 S C 1.650 176.203 174.600 -0.077 0.000 1.874 97 S CA 2.770 60.776 58.200 -0.325 0.000 4.241 97 S CB -1.435 61.426 63.200 -0.564 0.000 0.292 97 S HN 1.786 nan 8.310 nan 0.000 0.469 98 M N 2.352 121.930 119.600 -0.037 0.000 2.202 98 M HA 0.098 4.579 4.480 0.001 0.000 0.262 98 M C 1.947 178.303 176.300 0.093 0.000 1.063 98 M CA 2.778 58.097 55.300 0.031 0.000 1.097 98 M CB -1.180 31.427 32.600 0.012 0.000 1.382 98 M HN 0.617 nan 8.290 nan 0.000 0.413 99 G N -0.908 107.919 108.800 0.046 0.000 2.418 99 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 99 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 99 G C 1.548 176.480 174.900 0.054 0.000 1.158 99 G CA 0.945 46.078 45.100 0.055 0.000 0.771 99 G HN 0.651 nan 8.290 nan 0.000 0.545 100 A N 0.223 123.060 122.820 0.028 0.000 1.933 100 A HA 0.084 4.405 4.320 0.001 0.000 0.218 100 A C 2.163 179.775 177.584 0.046 0.000 1.175 100 A CA 1.506 53.551 52.037 0.015 0.000 0.628 100 A CB -0.530 18.451 19.000 -0.032 0.000 0.814 100 A HN 0.380 nan 8.150 nan 0.000 0.444 101 F N 0.565 120.483 119.950 -0.053 0.000 2.102 101 F HA -0.145 4.383 4.527 0.001 0.000 0.298 101 F C 1.909 177.686 175.800 -0.039 0.000 1.105 101 F CA 1.844 59.814 58.000 -0.050 0.000 1.239 101 F CB -0.213 38.748 39.000 -0.064 0.000 0.991 101 F HN 0.139 nan 8.300 nan 0.000 0.474 102 L N -0.550 120.745 121.223 0.121 0.000 2.141 102 L HA -0.176 4.164 4.340 0.001 0.000 0.209 102 L C 2.356 179.189 176.870 -0.061 0.000 1.094 102 L CA 0.632 55.501 54.840 0.047 0.000 0.763 102 L CB -0.775 41.358 42.059 0.123 0.000 0.908 102 L HN 0.275 nan 8.230 nan 0.000 0.437 103 L N -0.429 120.768 121.223 -0.045 0.000 1.989 103 L HA -0.234 4.106 4.340 0.001 0.000 0.211 103 L C 2.498 179.291 176.870 -0.128 0.000 1.071 103 L CA 2.297 57.099 54.840 -0.062 0.000 0.749 103 L CB -0.841 41.204 42.059 -0.023 0.000 0.890 103 L HN 0.116 nan 8.230 nan 0.000 0.431 104 T N -1.200 113.253 114.554 -0.168 0.000 3.035 104 T HA 0.031 4.382 4.350 0.001 0.000 0.268 104 T C 1.584 176.060 174.700 -0.373 0.000 1.109 104 T CA 0.818 62.803 62.100 -0.191 0.000 1.119 104 T CB -0.271 68.524 68.868 -0.121 0.000 0.900 104 T HN 0.514 nan 8.240 nan 0.000 0.503 105 A N 0.370 122.874 122.820 -0.527 0.000 2.235 105 A HA 0.479 4.800 4.320 0.001 0.000 0.208 105 A C 1.398 178.744 177.584 -0.397 0.000 1.172 105 A CA 0.388 51.966 52.037 -0.764 0.000 0.786 105 A CB -0.705 18.065 19.000 -0.382 0.000 0.804 105 A HN 0.549 nan 8.150 nan 0.000 0.479 106 G N -0.914 107.740 108.800 -0.243 0.000 2.667 106 G HA2 0.452 4.412 3.960 0.001 0.000 0.250 106 G HA3 0.452 4.412 3.960 0.001 0.000 0.250 106 G C 0.426 175.252 174.900 -0.124 0.000 1.212 106 G CA 0.028 45.029 45.100 -0.166 0.000 0.874 106 G HN 0.818 nan 8.290 nan 0.000 0.561 107 A N 0.311 123.062 122.820 -0.115 0.000 2.540 107 A HA 0.307 4.628 4.320 0.001 0.000 0.239 107 A C 0.779 178.308 177.584 -0.092 0.000 1.061 107 A CA 0.039 52.023 52.037 -0.088 0.000 0.758 107 A CB 0.056 18.999 19.000 -0.095 0.000 0.991 107 A HN 0.625 nan 8.150 nan 0.000 0.502 108 K N 1.327 121.690 120.400 -0.061 0.000 2.484 108 K HA 0.318 4.639 4.320 0.001 0.000 0.280 108 K C 1.255 177.801 176.600 -0.090 0.000 1.013 108 K CA 0.912 57.160 56.287 -0.065 0.000 1.029 108 K CB 0.182 32.656 32.500 -0.044 0.000 0.902 108 K HN 1.421 nan 8.250 nan 0.000 0.481 109 G N 2.762 111.488 108.800 -0.125 0.000 2.234 109 G HA2 -0.332 3.628 3.960 0.001 0.000 0.260 109 G HA3 -0.332 3.628 3.960 0.001 0.000 0.260 109 G C 0.444 175.200 174.900 -0.240 0.000 0.987 109 G CA 0.318 45.336 45.100 -0.136 0.000 0.625 109 G HN 0.612 nan 8.290 nan 0.000 0.532 110 K N 0.181 120.404 120.400 -0.295 0.000 2.618 110 K HA 0.280 4.601 4.320 0.001 0.000 0.207 110 K C 0.501 176.714 176.600 -0.645 0.000 1.058 110 K CA -0.345 55.717 56.287 -0.375 0.000 1.086 110 K CB 0.634 33.091 32.500 -0.072 0.000 0.827 110 K HN 0.292 nan 8.250 nan 0.000 0.481 111 R N 0.626 120.669 120.500 -0.761 0.000 2.338 111 R HA 0.427 4.767 4.340 0.001 0.000 0.317 111 R C -0.912 174.946 176.300 -0.737 0.000 0.968 111 R CA -0.457 55.309 56.100 -0.557 0.000 0.849 111 R CB 0.771 30.902 30.300 -0.283 0.000 1.128 111 R HN -0.102 nan 8.270 nan 0.000 0.448 112 F N 0.688 120.619 119.950 -0.033 0.000 2.563 112 F HA 0.458 4.986 4.527 0.001 0.000 0.316 112 F C -0.077 175.713 175.800 -0.018 0.000 1.076 112 F CA -0.915 57.070 58.000 -0.025 0.000 0.921 112 F CB 1.604 40.582 39.000 -0.036 0.000 1.209 112 F HN 0.346 nan 8.300 nan 0.000 0.462 113 C N 2.903 122.316 119.300 0.189 0.000 2.411 113 C HA 0.649 5.109 4.460 0.001 0.000 0.330 113 C C -0.204 174.855 174.990 0.114 0.000 1.224 113 C CA -0.685 58.407 59.018 0.124 0.000 1.770 113 C CB 0.993 28.782 27.740 0.083 0.000 2.297 113 C HN 0.481 nan 8.230 nan 0.000 0.507 114 L N 4.646 125.925 121.223 0.093 0.000 2.464 114 L HA 0.279 4.619 4.340 0.001 0.000 0.264 114 L C -1.265 175.630 176.870 0.042 0.000 1.199 114 L CA -1.626 53.250 54.840 0.060 0.000 0.818 114 L CB 0.037 42.143 42.059 0.078 0.000 1.102 114 L HN 0.451 nan 8.230 nan 0.000 0.473 115 P HA -0.052 nan 4.420 nan 0.000 0.220 115 P C 0.225 177.536 177.300 0.019 0.000 1.148 115 P CA 1.290 64.395 63.100 0.008 0.000 0.803 115 P CB 0.268 31.955 31.700 -0.022 0.000 0.782 116 N N -1.792 116.921 118.700 0.023 0.000 2.214 116 N HA 0.046 4.787 4.740 0.001 0.000 0.214 116 N C -0.156 175.375 175.510 0.036 0.000 1.132 116 N CA -0.161 52.904 53.050 0.025 0.000 0.856 116 N CB 0.111 38.609 38.487 0.018 0.000 1.020 116 N HN 0.077 nan 8.380 nan 0.000 0.509 117 S N 0.416 116.144 115.700 0.047 0.000 2.592 117 S HA 0.375 4.845 4.470 0.001 0.000 0.271 117 S C 0.131 174.765 174.600 0.057 0.000 1.326 117 S CA -0.575 57.660 58.200 0.059 0.000 1.024 117 S CB 1.429 64.673 63.200 0.073 0.000 0.921 117 S HN 0.105 nan 8.310 nan 0.000 0.527 118 R N 0.514 121.054 120.500 0.067 0.000 2.750 118 R HA 0.709 5.049 4.340 0.001 0.000 0.281 118 R C -1.422 174.929 176.300 0.084 0.000 0.972 118 R CA -0.933 55.217 56.100 0.083 0.000 0.912 118 R CB 2.046 32.407 30.300 0.102 0.000 1.187 118 R HN 0.521 nan 8.270 nan 0.000 0.464 119 V N 2.978 122.934 119.914 0.070 0.000 2.715 119 V HA 0.584 4.705 4.120 0.001 0.000 0.310 119 V C -0.114 175.959 176.094 -0.035 0.000 1.054 119 V CA -0.801 61.506 62.300 0.012 0.000 0.928 119 V CB 1.944 33.756 31.823 -0.018 0.000 1.007 119 V HN 0.693 nan 8.190 nan 0.000 0.437 120 M N 5.687 125.199 119.600 -0.147 0.000 2.433 120 M HA 0.690 5.171 4.480 0.001 0.000 0.290 120 M C -2.032 174.057 176.300 -0.352 0.000 1.173 120 M CA -0.557 54.518 55.300 -0.376 0.000 0.905 120 M CB 2.303 34.534 32.600 -0.615 0.000 1.692 120 M HN 0.815 nan 8.290 nan 0.000 0.462 121 I N 1.138 121.490 120.570 -0.364 0.000 2.828 121 I HA 0.755 4.926 4.170 0.001 0.000 0.302 121 I C -1.308 174.696 176.117 -0.189 0.000 1.101 121 I CA -0.510 60.632 61.300 -0.262 0.000 1.031 121 I CB 2.519 40.422 38.000 -0.162 0.000 1.231 121 I HN 0.913 nan 8.210 nan 0.000 0.427 122 H N 2.079 121.084 119.070 -0.108 0.000 3.003 122 H HA 0.366 4.923 4.556 0.001 0.000 0.327 122 H C -1.804 173.488 175.328 -0.060 0.000 1.353 122 H CA -1.159 54.834 56.048 -0.092 0.000 1.142 122 H CB 1.378 31.075 29.762 -0.108 0.000 1.864 122 H HN 0.833 nan 8.280 nan 0.000 0.529 123 Q N 0.671 120.531 119.800 0.100 0.000 2.396 123 Q HA 0.461 4.801 4.340 0.001 0.000 0.221 123 Q C -2.531 173.431 176.000 -0.063 0.000 1.025 123 Q CA -1.815 53.997 55.803 0.016 0.000 0.946 123 Q CB 0.233 28.957 28.738 -0.023 0.000 1.224 123 Q HN 0.333 nan 8.270 nan 0.000 0.539 124 P HA 0.117 nan 4.420 nan 0.000 0.272 124 P C -1.240 175.983 177.300 -0.128 0.000 1.223 124 P CA -0.076 62.973 63.100 -0.084 0.000 0.784 124 P CB 0.430 32.092 31.700 -0.063 0.000 0.923 125 L N 1.208 122.357 121.223 -0.125 0.000 2.362 125 L HA 0.885 5.225 4.340 0.001 0.000 0.271 125 L C 0.767 177.609 176.870 -0.047 0.000 1.002 125 L CA 0.067 54.845 54.840 -0.102 0.000 0.818 125 L CB 2.138 44.117 42.059 -0.132 0.000 1.298 125 L HN 0.573 nan 8.230 nan 0.000 0.420 126 G N -0.106 108.680 108.800 -0.023 0.000 2.619 126 G HA2 0.765 4.726 3.960 0.001 0.000 0.305 126 G HA3 0.765 4.726 3.960 0.001 0.000 0.305 126 G C -1.504 173.410 174.900 0.023 0.000 1.330 126 G CA -0.212 44.893 45.100 0.008 0.000 0.789 126 G HN 0.831 nan 8.290 nan 0.000 0.487 127 G N -1.774 107.057 108.800 0.053 0.000 2.733 127 G HA2 0.635 4.595 3.960 0.001 0.000 0.297 127 G HA3 0.635 4.595 3.960 0.001 0.000 0.297 127 G C -2.384 172.579 174.900 0.106 0.000 1.452 127 G CA -0.395 44.739 45.100 0.056 0.000 0.940 127 G HN 1.215 nan 8.290 nan 0.000 0.547 128 Y N 0.398 120.666 120.300 -0.053 0.000 2.571 128 Y HA 0.756 5.307 4.550 0.001 0.000 0.341 128 Y C -0.904 174.945 175.900 -0.085 0.000 1.076 128 Y CA -0.910 57.128 58.100 -0.102 0.000 1.029 128 Y CB 2.813 41.191 38.460 -0.137 0.000 1.308 128 Y HN 0.751 nan 8.280 nan 0.000 0.461 129 Q N 2.686 121.945 119.800 -0.902 0.000 2.315 129 Q HA 0.745 5.085 4.340 0.001 0.000 0.273 129 Q C -0.916 174.631 176.000 -0.756 0.000 1.053 129 Q CA 0.067 55.546 55.803 -0.539 0.000 0.817 129 Q CB 2.290 30.815 28.738 -0.354 0.000 1.326 129 Q HN 1.168 nan 8.270 nan 0.000 0.423 130 G N 1.772 110.415 108.800 -0.262 0.000 2.351 130 G HA2 0.071 4.032 3.960 0.001 0.000 0.279 130 G HA3 0.071 4.032 3.960 0.001 0.000 0.279 130 G C -1.430 173.505 174.900 0.059 0.000 1.297 130 G CA -0.934 44.111 45.100 -0.092 0.000 0.886 130 G HN 0.582 nan 8.290 nan 0.000 0.493 131 Q N -0.120 119.735 119.800 0.092 0.000 2.421 131 Q HA 0.434 4.774 4.340 0.001 0.000 0.255 131 Q C 1.714 177.774 176.000 0.100 0.000 1.013 131 Q CA 0.211 56.060 55.803 0.077 0.000 0.895 131 Q CB 1.345 30.122 28.738 0.066 0.000 1.271 131 Q HN 0.945 nan 8.270 nan 0.000 0.460 132 A N 2.209 125.068 122.820 0.065 0.000 1.917 132 A HA -0.221 4.099 4.320 0.001 0.000 0.219 132 A C 2.049 179.665 177.584 0.054 0.000 1.182 132 A CA 2.332 54.403 52.037 0.058 0.000 0.633 132 A CB -0.837 18.184 19.000 0.035 0.000 0.819 132 A HN 0.860 nan 8.150 nan 0.000 0.448 133 T N 0.312 114.895 114.554 0.048 0.000 2.684 133 T HA -0.154 4.197 4.350 0.001 0.000 0.267 133 T C 1.470 176.195 174.700 0.041 0.000 1.036 133 T CA 1.627 63.749 62.100 0.036 0.000 1.148 133 T CB -0.429 68.458 68.868 0.032 0.000 0.863 133 T HN 0.518 nan 8.240 nan 0.000 0.436 134 D N 0.694 121.143 120.400 0.083 0.000 2.149 134 D HA 0.055 4.695 4.640 0.001 0.000 0.201 134 D C 2.104 178.395 176.300 -0.015 0.000 0.972 134 D CA 0.567 54.621 54.000 0.090 0.000 0.835 134 D CB -0.294 40.649 40.800 0.238 0.000 0.966 134 D HN 0.360 nan 8.370 nan 0.000 0.476 135 I N 0.918 121.538 120.570 0.082 0.000 2.286 135 I HA -0.268 3.903 4.170 0.001 0.000 0.248 135 I C 2.406 178.516 176.117 -0.012 0.000 1.115 135 I CA 1.069 62.402 61.300 0.056 0.000 1.392 135 I CB -0.005 38.074 38.000 0.132 0.000 1.065 135 I HN -0.092 nan 8.210 nan 0.000 0.418 136 E N 1.524 121.722 120.200 -0.003 0.000 2.072 136 E HA -0.175 4.175 4.350 0.001 0.000 0.191 136 E C 2.029 178.595 176.600 -0.057 0.000 0.985 136 E CA 1.405 57.792 56.400 -0.020 0.000 0.801 136 E CB -0.261 29.433 29.700 -0.010 0.000 0.750 136 E HN 0.442 nan 8.360 nan 0.000 0.452 137 I N 0.458 120.983 120.570 -0.075 0.000 2.163 137 I HA -0.313 3.858 4.170 0.001 0.000 0.243 137 I C 2.398 178.363 176.117 -0.252 0.000 1.085 137 I CA 1.585 62.797 61.300 -0.148 0.000 1.347 137 I CB -0.422 37.489 38.000 -0.148 0.000 1.044 137 I HN 0.297 nan 8.210 nan 0.000 0.408 138 H N 0.106 118.992 119.070 -0.307 0.000 2.428 138 H HA 0.018 4.574 4.556 0.001 0.000 0.296 138 H C 2.335 177.555 175.328 -0.181 0.000 1.062 138 H CA 1.256 57.109 56.048 -0.325 0.000 1.350 138 H CB 0.089 29.457 29.762 -0.656 0.000 1.403 138 H HN 0.373 nan 8.280 nan 0.000 0.533 139 A N 1.474 124.266 122.820 -0.047 0.000 1.898 139 A HA -0.159 4.162 4.320 0.001 0.000 0.216 139 A C 2.451 180.004 177.584 -0.052 0.000 1.181 139 A CA 1.009 53.028 52.037 -0.030 0.000 0.620 139 A CB -0.381 18.610 19.000 -0.015 0.000 0.819 139 A HN 0.276 nan 8.150 nan 0.000 0.442 140 R N -0.751 119.707 120.500 -0.070 0.000 2.091 140 R HA -0.190 4.150 4.340 0.001 0.000 0.238 140 R C 2.261 178.510 176.300 -0.085 0.000 1.136 140 R CA 1.669 57.726 56.100 -0.072 0.000 0.959 140 R CB -0.237 30.017 30.300 -0.077 0.000 0.856 140 R HN 0.655 nan 8.270 nan 0.000 0.437 141 E N 1.164 121.290 120.200 -0.123 0.000 2.077 141 E HA -0.166 4.185 4.350 0.001 0.000 0.193 141 E C 1.702 178.251 176.600 -0.085 0.000 0.989 141 E CA 1.113 57.438 56.400 -0.125 0.000 0.800 141 E CB -0.198 29.382 29.700 -0.201 0.000 0.746 141 E HN 0.356 nan 8.360 nan 0.000 0.452 142 I N -0.340 120.190 120.570 -0.066 0.000 2.546 142 I HA -0.126 4.044 4.170 0.001 0.000 0.255 142 I C 1.743 177.832 176.117 -0.046 0.000 1.163 142 I CA 0.592 61.864 61.300 -0.047 0.000 1.457 142 I CB 0.113 38.098 38.000 -0.025 0.000 1.092 142 I HN 0.167 nan 8.210 nan 0.000 0.434 143 L N 0.395 121.592 121.223 -0.045 0.000 2.109 143 L HA -0.165 4.176 4.340 0.001 0.000 0.207 143 L C 2.502 179.348 176.870 -0.040 0.000 1.086 143 L CA 1.197 56.014 54.840 -0.038 0.000 0.760 143 L CB -0.600 41.439 42.059 -0.033 0.000 0.910 143 L HN 0.125 nan 8.230 nan 0.000 0.437 144 K N -0.163 120.208 120.400 -0.047 0.000 2.026 144 K HA -0.148 4.172 4.320 0.001 0.000 0.208 144 K C 2.064 178.635 176.600 -0.049 0.000 1.048 144 K CA 1.335 57.594 56.287 -0.046 0.000 0.929 144 K CB -0.362 32.106 32.500 -0.052 0.000 0.713 144 K HN 0.080 nan 8.250 nan 0.000 0.439 145 V N 2.143 122.021 119.914 -0.060 0.000 2.282 145 V HA -0.315 3.806 4.120 0.001 0.000 0.249 145 V C 2.446 178.495 176.094 -0.075 0.000 1.057 145 V CA 1.971 64.227 62.300 -0.073 0.000 1.032 145 V CB -0.499 31.276 31.823 -0.080 0.000 0.645 145 V HN 0.383 nan 8.190 nan 0.000 0.447 146 K N 0.234 120.599 120.400 -0.059 0.000 2.044 146 K HA -0.192 4.128 4.320 0.001 0.000 0.210 146 K C 2.126 178.706 176.600 -0.034 0.000 1.049 146 K CA 1.951 58.209 56.287 -0.048 0.000 0.927 146 K CB -0.645 31.834 32.500 -0.035 0.000 0.713 146 K HN 0.500 nan 8.250 nan 0.000 0.443 147 G N 0.707 109.490 108.800 -0.028 0.000 2.403 147 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 147 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 147 G C 1.590 176.484 174.900 -0.011 0.000 1.154 147 G CA 0.700 45.791 45.100 -0.014 0.000 0.784 147 G HN 0.260 nan 8.290 nan 0.000 0.538 148 R N 0.019 120.504 120.500 -0.026 0.000 2.081 148 R HA 0.039 4.379 4.340 0.001 0.000 0.235 148 R C 2.536 178.827 176.300 -0.015 0.000 1.131 148 R CA 1.303 57.391 56.100 -0.020 0.000 0.960 148 R CB -0.419 29.859 30.300 -0.037 0.000 0.856 148 R HN 0.238 nan 8.270 nan 0.000 0.436 149 M N 0.668 120.231 119.600 -0.063 0.000 2.159 149 M HA -0.085 4.395 4.480 0.001 0.000 0.263 149 M C 1.461 177.808 176.300 0.078 0.000 1.063 149 M CA 1.385 56.637 55.300 -0.081 0.000 1.110 149 M CB -1.089 31.366 32.600 -0.243 0.000 1.374 149 M HN 0.155 nan 8.290 nan 0.000 0.411 150 N N 0.657 119.386 118.700 0.048 0.000 2.216 150 N HA -0.116 4.625 4.740 0.001 0.000 0.183 150 N C 1.637 177.196 175.510 0.081 0.000 1.017 150 N CA 1.072 54.167 53.050 0.075 0.000 0.861 150 N CB -0.234 38.281 38.487 0.045 0.000 0.986 150 N HN 0.495 nan 8.380 nan 0.000 0.428 151 E N 0.738 120.973 120.200 0.058 0.000 2.058 151 E HA -0.115 4.235 4.350 0.001 0.000 0.194 151 E C 1.997 178.640 176.600 0.073 0.000 0.997 151 E CA 0.805 57.235 56.400 0.049 0.000 0.801 151 E CB -0.116 29.603 29.700 0.032 0.000 0.746 151 E HN 0.287 nan 8.360 nan 0.000 0.450 152 L N -0.003 121.296 121.223 0.127 0.000 2.109 152 L HA -0.115 4.225 4.340 0.001 0.000 0.207 152 L C 2.591 179.582 176.870 0.202 0.000 1.086 152 L CA 0.658 55.604 54.840 0.176 0.000 0.760 152 L CB -0.196 42.005 42.059 0.236 0.000 0.910 152 L HN 0.220 nan 8.230 nan 0.000 0.437 153 M N -0.024 119.720 119.600 0.241 0.000 2.159 153 M HA -0.172 4.309 4.480 0.001 0.000 0.263 153 M C 2.250 178.618 176.300 0.114 0.000 1.063 153 M CA 1.986 57.391 55.300 0.175 0.000 1.110 153 M CB -0.142 32.594 32.600 0.226 0.000 1.374 153 M HN 0.189 nan 8.290 nan 0.000 0.411 154 A N 0.111 122.979 122.820 0.079 0.000 1.873 154 A HA -0.101 4.219 4.320 0.001 0.000 0.215 154 A C 2.057 179.631 177.584 -0.016 0.000 1.186 154 A CA 1.638 53.689 52.037 0.022 0.000 0.616 154 A CB -1.160 17.848 19.000 0.013 0.000 0.823 154 A HN 0.601 nan 8.150 nan 0.000 0.442 155 L N -0.467 120.736 121.223 -0.033 0.000 1.990 155 L HA -0.253 4.088 4.340 0.001 0.000 0.213 155 L C 2.366 179.118 176.870 -0.195 0.000 1.072 155 L CA 2.531 57.292 54.840 -0.131 0.000 0.755 155 L CB -0.825 41.124 42.059 -0.183 0.000 0.889 155 L HN 0.539 nan 8.230 nan 0.000 0.432 156 H N -1.198 117.853 119.070 -0.032 0.000 2.428 156 H HA -0.023 4.534 4.556 0.001 0.000 0.296 156 H C 2.125 177.421 175.328 -0.052 0.000 1.062 156 H CA 1.894 57.910 56.048 -0.053 0.000 1.350 156 H CB -0.339 29.367 29.762 -0.094 0.000 1.403 156 H HN 0.586 nan 8.280 nan 0.000 0.533 157 T N -3.032 111.560 114.554 0.063 0.000 3.014 157 T HA 0.143 4.494 4.350 0.001 0.000 0.263 157 T C 1.866 176.532 174.700 -0.056 0.000 1.078 157 T CA 1.048 63.156 62.100 0.013 0.000 1.135 157 T CB 0.022 68.900 68.868 0.017 0.000 0.895 157 T HN 0.477 nan 8.240 nan 0.000 0.480 158 G N 0.750 109.511 108.800 -0.064 0.000 2.176 158 G HA2 -0.211 3.750 3.960 0.001 0.000 0.253 158 G HA3 -0.211 3.750 3.960 0.001 0.000 0.253 158 G C 0.024 174.859 174.900 -0.109 0.000 0.979 158 G CA 0.015 45.065 45.100 -0.082 0.000 0.641 158 G HN 0.635 nan 8.290 nan 0.000 0.530 159 Q N 0.913 120.627 119.800 -0.143 0.000 2.317 159 Q HA 0.564 4.905 4.340 0.001 0.000 0.229 159 Q C 1.030 176.974 176.000 -0.094 0.000 0.984 159 Q CA 0.397 56.095 55.803 -0.174 0.000 0.911 159 Q CB 1.284 29.848 28.738 -0.289 0.000 1.217 159 Q HN 0.779 nan 8.270 nan 0.000 0.501 160 S N -0.063 115.591 115.700 -0.076 0.000 2.593 160 S HA 0.088 4.559 4.470 0.001 0.000 0.269 160 S C 1.070 175.657 174.600 -0.021 0.000 1.334 160 S CA -0.634 57.541 58.200 -0.041 0.000 1.015 160 S CB 0.538 63.719 63.200 -0.032 0.000 0.912 160 S HN 0.599 nan 8.310 nan 0.000 0.541 161 L N 0.966 122.184 121.223 -0.009 0.000 2.083 161 L HA -0.023 4.317 4.340 0.001 0.000 0.209 161 L C 2.288 179.166 176.870 0.013 0.000 1.083 161 L CA 1.838 56.682 54.840 0.007 0.000 0.752 161 L CB -1.012 41.051 42.059 0.006 0.000 0.899 161 L HN 0.895 nan 8.230 nan 0.000 0.433 162 E N -0.987 119.216 120.200 0.006 0.000 2.107 162 E HA -0.273 4.077 4.350 0.001 0.000 0.191 162 E C 2.057 178.669 176.600 0.020 0.000 0.982 162 E CA 1.065 57.471 56.400 0.011 0.000 0.809 162 E CB -0.095 29.609 29.700 0.005 0.000 0.756 162 E HN 0.657 nan 8.360 nan 0.000 0.459 163 Q N 0.840 120.648 119.800 0.013 0.000 2.061 163 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 163 Q C 2.094 178.138 176.000 0.074 0.000 0.984 163 Q CA 1.523 57.342 55.803 0.027 0.000 0.846 163 Q CB 0.024 28.750 28.738 -0.020 0.000 0.902 163 Q HN 0.168 nan 8.270 nan 0.000 0.421 164 I N 1.150 121.761 120.570 0.069 0.000 2.179 164 I HA -0.246 3.925 4.170 0.001 0.000 0.242 164 I C 2.106 178.278 176.117 0.091 0.000 1.088 164 I CA 1.656 63.027 61.300 0.119 0.000 1.357 164 I CB -1.406 36.658 38.000 0.108 0.000 1.051 164 I HN 0.398 nan 8.210 nan 0.000 0.409 165 E N 0.584 120.819 120.200 0.059 0.000 2.038 165 E HA -0.233 4.118 4.350 0.001 0.000 0.195 165 E C 2.355 178.980 176.600 0.042 0.000 1.000 165 E CA 1.293 57.718 56.400 0.042 0.000 0.803 165 E CB -0.220 29.496 29.700 0.027 0.000 0.750 165 E HN 0.463 nan 8.360 nan 0.000 0.448 166 R N 0.635 121.163 120.500 0.046 0.000 2.081 166 R HA -0.127 4.213 4.340 0.001 0.000 0.235 166 R C 1.663 177.994 176.300 0.051 0.000 1.131 166 R CA 1.392 57.518 56.100 0.043 0.000 0.960 166 R CB -0.099 30.227 30.300 0.043 0.000 0.856 166 R HN 0.139 nan 8.270 nan 0.000 0.436 167 D N -0.750 119.696 120.400 0.077 0.000 2.317 167 D HA -0.056 4.584 4.640 0.001 0.000 0.211 167 D C 1.395 177.716 176.300 0.035 0.000 0.966 167 D CA 1.179 55.225 54.000 0.076 0.000 0.876 167 D CB 0.204 41.098 40.800 0.156 0.000 0.927 167 D HN 0.341 nan 8.370 nan 0.000 0.519 168 T N -2.687 111.892 114.554 0.042 0.000 3.069 168 T HA 0.127 4.478 4.350 0.001 0.000 0.252 168 T C 1.413 176.129 174.700 0.027 0.000 1.053 168 T CA -0.222 61.897 62.100 0.032 0.000 0.964 168 T CB 0.504 69.402 68.868 0.050 0.000 1.005 168 T HN -0.152 nan 8.240 nan 0.000 0.532 169 E N 1.770 121.982 120.200 0.020 0.000 2.110 169 E HA 0.040 4.391 4.350 0.001 0.000 0.193 169 E C 0.814 177.415 176.600 0.002 0.000 0.988 169 E CA 0.911 57.316 56.400 0.009 0.000 0.804 169 E CB 0.189 29.895 29.700 0.010 0.000 0.745 169 E HN 0.603 nan 8.360 nan 0.000 0.458 170 R N 0.810 121.315 120.500 0.008 0.000 2.854 170 R HA 0.187 4.528 4.340 0.001 0.000 0.271 170 R C -0.757 175.544 176.300 0.003 0.000 0.996 170 R CA -0.913 55.191 56.100 0.008 0.000 0.961 170 R CB 1.093 31.404 30.300 0.017 0.000 1.182 170 R HN -0.101 nan 8.270 nan 0.000 0.479 171 D N 1.770 122.172 120.400 0.004 0.000 2.752 171 D HA -0.113 4.527 4.640 0.001 0.000 0.225 171 D C -0.088 176.115 176.300 -0.162 0.000 1.104 171 D CA 1.034 54.975 54.000 -0.099 0.000 0.832 171 D CB 0.421 41.168 40.800 -0.088 0.000 1.161 171 D HN 0.149 nan 8.370 nan 0.000 0.505 172 R N 2.721 123.037 120.500 -0.307 0.000 2.435 172 R HA 0.340 4.680 4.340 0.001 0.000 0.308 172 R C -1.722 174.355 176.300 -0.372 0.000 0.975 172 R CA -0.572 55.392 56.100 -0.227 0.000 0.867 172 R CB 0.042 30.239 30.300 -0.171 0.000 1.171 172 R HN 0.111 nan 8.270 nan 0.000 0.470 173 F N 4.852 124.770 119.950 -0.054 0.000 2.385 173 F HA 0.527 5.055 4.527 0.001 0.000 0.336 173 F C -0.315 175.443 175.800 -0.070 0.000 1.100 173 F CA -0.521 57.445 58.000 -0.057 0.000 1.116 173 F CB 1.198 40.180 39.000 -0.029 0.000 1.166 173 F HN 0.274 nan 8.300 nan 0.000 0.511 174 L N 2.121 123.404 121.223 0.100 0.000 2.410 174 L HA 0.458 4.798 4.340 0.001 0.000 0.270 174 L C -0.058 176.849 176.870 0.061 0.000 0.983 174 L CA -0.609 54.249 54.840 0.030 0.000 0.822 174 L CB 2.082 44.100 42.059 -0.069 0.000 1.285 174 L HN 0.642 nan 8.230 nan 0.000 0.409 175 S N 1.124 116.856 115.700 0.052 0.000 2.608 175 S HA 0.502 4.973 4.470 0.001 0.000 0.261 175 S C 1.351 175.976 174.600 0.042 0.000 1.314 175 S CA -0.024 58.204 58.200 0.046 0.000 0.992 175 S CB 1.174 64.396 63.200 0.037 0.000 0.935 175 S HN 0.758 nan 8.310 nan 0.000 0.564 176 A N 1.293 124.139 122.820 0.042 0.000 1.883 176 A HA 0.032 4.352 4.320 0.001 0.000 0.217 176 A C -0.311 177.301 177.584 0.046 0.000 1.186 176 A CA 1.692 53.756 52.037 0.045 0.000 0.624 176 A CB -2.268 16.760 19.000 0.047 0.000 0.822 176 A HN 0.740 nan 8.150 nan 0.000 0.444 177 P HA -0.143 nan 4.420 nan 0.000 0.216 177 P C 1.122 178.454 177.300 0.053 0.000 1.150 177 P CA 1.513 64.640 63.100 0.045 0.000 0.837 177 P CB -0.083 31.640 31.700 0.038 0.000 0.786 178 E N -0.564 119.667 120.200 0.052 0.000 2.110 178 E HA -0.141 4.210 4.350 0.001 0.000 0.193 178 E C 2.056 178.703 176.600 0.079 0.000 0.988 178 E CA 1.187 57.625 56.400 0.063 0.000 0.804 178 E CB -0.499 29.229 29.700 0.046 0.000 0.745 178 E HN 0.164 nan 8.360 nan 0.000 0.458 179 A N 0.648 123.502 122.820 0.057 0.000 1.968 179 A HA -0.089 4.231 4.320 0.001 0.000 0.217 179 A C 2.408 180.047 177.584 0.091 0.000 1.169 179 A CA 0.764 52.838 52.037 0.063 0.000 0.638 179 A CB -0.305 18.714 19.000 0.032 0.000 0.812 179 A HN 0.097 nan 8.150 nan 0.000 0.446 180 V N -0.046 119.910 119.914 0.070 0.000 2.307 180 V HA -0.217 3.903 4.120 0.001 0.000 0.245 180 V C 2.493 178.628 176.094 0.067 0.000 1.045 180 V CA 2.022 64.355 62.300 0.056 0.000 1.024 180 V CB -0.688 31.163 31.823 0.047 0.000 0.651 180 V HN 0.582 nan 8.190 nan 0.000 0.449 181 E N -0.759 119.490 120.200 0.080 0.000 2.118 181 E HA -0.266 4.084 4.350 0.001 0.000 0.195 181 E C 2.052 178.714 176.600 0.103 0.000 0.992 181 E CA 1.628 58.076 56.400 0.079 0.000 0.804 181 E CB -0.142 29.609 29.700 0.084 0.000 0.741 181 E HN 0.745 nan 8.360 nan 0.000 0.458 182 Y N -0.259 120.044 120.300 0.005 0.000 2.516 182 Y HA -0.017 4.534 4.550 0.001 0.000 0.291 182 Y C 1.478 177.377 175.900 -0.003 0.000 1.131 182 Y CA 1.389 59.491 58.100 0.003 0.000 1.281 182 Y CB 0.379 38.843 38.460 0.005 0.000 1.013 182 Y HN 0.189 nan 8.280 nan 0.000 0.554 183 G N -0.610 108.245 108.800 0.092 0.000 2.157 183 G HA2 -0.295 3.665 3.960 0.001 0.000 0.239 183 G HA3 -0.295 3.665 3.960 0.001 0.000 0.239 183 G C 0.769 175.711 174.900 0.070 0.000 0.982 183 G CA 0.426 45.544 45.100 0.029 0.000 0.650 183 G HN 0.353 nan 8.290 nan 0.000 0.527 184 L N 0.355 121.663 121.223 0.141 0.000 2.109 184 L HA 0.432 4.772 4.340 0.001 0.000 0.207 184 L C 1.708 178.586 176.870 0.012 0.000 1.086 184 L CA 2.161 57.059 54.840 0.096 0.000 0.760 184 L CB 0.020 42.145 42.059 0.109 0.000 0.910 184 L HN 0.898 nan 8.230 nan 0.000 0.437 185 V N -5.671 114.245 119.914 0.002 0.000 3.155 185 V HA 0.494 4.615 4.120 0.001 0.000 0.313 185 V C 0.361 176.413 176.094 -0.070 0.000 1.162 185 V CA -0.757 61.507 62.300 -0.060 0.000 1.048 185 V CB 1.573 33.370 31.823 -0.044 0.000 1.092 185 V HN -0.013 nan 8.190 nan 0.000 0.447 186 D N 0.762 121.070 120.400 -0.153 0.000 2.259 186 D HA 0.175 4.815 4.640 0.001 0.000 0.216 186 D C 0.886 177.154 176.300 -0.054 0.000 0.961 186 D CA 1.620 55.541 54.000 -0.131 0.000 0.878 186 D CB 0.802 41.463 40.800 -0.232 0.000 1.009 186 D HN 0.851 nan 8.370 nan 0.000 0.490 187 S N -0.399 115.289 115.700 -0.019 0.000 2.688 187 S HA 0.479 4.950 4.470 0.001 0.000 0.275 187 S C -0.974 173.743 174.600 0.195 0.000 1.175 187 S CA -0.936 57.334 58.200 0.118 0.000 0.818 187 S CB 1.797 65.114 63.200 0.195 0.000 1.157 187 S HN -0.108 nan 8.310 nan 0.000 0.482 188 I N 1.627 122.292 120.570 0.159 0.000 2.331 188 I HA 0.344 4.515 4.170 0.001 0.000 0.292 188 I C -0.419 175.761 176.117 0.106 0.000 0.998 188 I CA -0.658 60.718 61.300 0.126 0.000 1.267 188 I CB 0.783 38.819 38.000 0.061 0.000 1.386 188 I HN 0.623 nan 8.210 nan 0.000 0.476 189 L N 6.538 127.798 121.223 0.062 0.000 2.315 189 L HA 0.215 4.556 4.340 0.001 0.000 0.283 189 L C 1.106 177.921 176.870 -0.092 0.000 1.089 189 L CA 0.162 54.946 54.840 -0.093 0.000 0.833 189 L CB 0.961 42.897 42.059 -0.205 0.000 1.170 189 L HN 0.708 nan 8.230 nan 0.000 0.442 190 T N 1.029 115.505 114.554 -0.129 0.000 3.111 190 T HA 0.181 4.532 4.350 0.001 0.000 0.236 190 T C 0.259 174.711 174.700 -0.414 0.000 0.984 190 T CA 0.316 62.257 62.100 -0.264 0.000 1.195 190 T CB 0.241 68.925 68.868 -0.307 0.000 0.929 190 T HN 0.427 nan 8.240 nan 0.000 0.431 191 H N 1.481 120.536 119.070 -0.026 0.000 2.572 191 H HA 0.557 5.114 4.556 0.001 0.000 0.359 191 H C -0.229 175.069 175.328 -0.049 0.000 1.134 191 H CA -0.916 55.115 56.048 -0.028 0.000 1.187 191 H CB 1.647 31.398 29.762 -0.019 0.000 1.597 191 H HN 0.098 nan 8.280 nan 0.000 0.524 192 R N 2.254 122.796 120.500 0.071 0.000 2.570 192 R HA -0.018 4.322 4.340 0.001 0.000 0.277 192 R C -0.131 176.169 176.300 -0.000 0.000 1.039 192 R CA -0.135 55.963 56.100 -0.004 0.000 1.065 192 R CB 0.161 30.455 30.300 -0.011 0.000 0.964 192 R HN 0.481 nan 8.270 nan 0.000 0.428 193 N N 0.000 118.681 118.700 -0.032 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 193 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667