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 1iar_1_B DATA FIRST_RESID 1 DATA SEQUENCE FKVLQEPTcV SDYMSISTcE WKMNGPTNcS TELRLLYQLV FLLSEAHTcI DATA SEQUENCE PENNGGAGcV cHLLMDDVVS ADNYTLDLWA GQQLLWKGSF KPSEHVKPRA DATA SEQUENCE PGNLTVHXXX XDTLLLTWSN PYPPDNYLYN HLTYAVNIWS ENDPADFRIY DATA SEQUENCE NVTYLEPSLR IAAXXXXXGI SYRARVRAWA QAYNTTWSEW SPSTKWH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.029 58.000 0.048 0.000 1.383 1 F CB 0.000 39.037 39.000 0.062 0.000 1.145 2 K N 0.401 120.975 120.400 0.290 0.000 2.422 2 K HA 0.800 5.121 4.320 0.001 0.000 0.251 2 K C -1.993 174.686 176.600 0.132 0.000 0.933 2 K CA -0.717 55.667 56.287 0.162 0.000 0.798 2 K CB 2.349 34.914 32.500 0.109 0.000 1.238 2 K HN 0.438 nan 8.250 nan 0.000 0.428 3 V N 6.100 126.064 119.914 0.084 0.000 2.348 3 V HA 0.171 4.292 4.120 0.001 0.000 0.270 3 V C 1.190 177.299 176.094 0.026 0.000 1.037 3 V CA -0.397 61.931 62.300 0.047 0.000 0.872 3 V CB 0.931 32.715 31.823 -0.066 0.000 1.002 3 V HN 0.856 nan 8.190 nan 0.000 0.464 4 L N 2.361 123.605 121.223 0.036 0.000 2.023 4 L HA 0.038 4.379 4.340 0.001 0.000 0.205 4 L C 1.474 178.340 176.870 -0.008 0.000 1.073 4 L CA 1.409 56.259 54.840 0.017 0.000 0.745 4 L CB 0.105 42.174 42.059 0.017 0.000 0.900 4 L HN 0.635 nan 8.230 nan 0.000 0.435 5 Q N 1.105 120.896 119.800 -0.016 0.000 2.348 5 Q HA 0.165 4.505 4.340 0.001 0.000 0.265 5 Q C -0.854 175.077 176.000 -0.115 0.000 0.998 5 Q CA -0.312 55.464 55.803 -0.046 0.000 0.831 5 Q CB 1.403 30.121 28.738 -0.033 0.000 1.251 5 Q HN 0.236 nan 8.270 nan 0.000 0.456 6 E N 4.001 124.073 120.200 -0.213 0.000 2.437 6 E HA 0.062 4.412 4.350 0.001 0.000 0.263 6 E C -2.238 174.058 176.600 -0.506 0.000 1.030 6 E CA -1.369 54.722 56.400 -0.516 0.000 0.934 6 E CB 0.263 29.761 29.700 -0.337 0.000 0.943 6 E HN 0.414 nan 8.360 nan 0.000 0.444 7 P HA -0.023 nan 4.420 nan 0.000 0.267 7 P C -0.930 176.162 177.300 -0.346 0.000 1.205 7 P CA 0.334 63.129 63.100 -0.508 0.000 0.765 7 P CB 0.490 31.719 31.700 -0.785 0.000 0.828 8 T N 0.946 115.371 114.554 -0.215 0.000 2.807 8 T HA 0.643 4.993 4.350 0.001 0.000 0.279 8 T C -0.554 173.970 174.700 -0.292 0.000 0.993 8 T CA -0.559 61.410 62.100 -0.219 0.000 0.970 8 T CB 0.236 69.027 68.868 -0.129 0.000 0.950 8 T HN 0.319 nan 8.240 nan 0.000 0.441 9 c N 2.369 120.664 118.600 -0.508 0.000 2.779 9 c HA 0.962 5.532 4.570 0.001 0.000 0.314 9 c C 0.253 174.099 174.090 -0.407 0.000 1.231 9 c CA -0.847 55.076 56.329 -0.676 0.000 1.652 9 c CB 1.251 42.852 42.510 -1.514 0.000 2.198 9 c HN 1.047 nan 8.230 nan 0.000 0.483 10 V N -0.749 119.093 119.914 -0.121 0.000 2.962 10 V HA 0.920 5.041 4.120 0.001 0.000 0.313 10 V C -0.549 175.724 176.094 0.298 0.000 1.099 10 V CA -0.270 62.149 62.300 0.198 0.000 0.971 10 V CB 1.734 33.641 31.823 0.139 0.000 1.028 10 V HN 0.899 nan 8.190 nan 0.000 0.430 11 S N 0.721 116.651 115.700 0.384 0.000 2.521 11 S HA 0.488 4.958 4.470 0.001 0.000 0.295 11 S C 0.141 174.900 174.600 0.265 0.000 1.098 11 S CA 0.045 58.446 58.200 0.335 0.000 0.999 11 S CB 1.711 65.144 63.200 0.390 0.000 1.034 11 S HN 1.148 nan 8.310 nan 0.000 0.483 12 D N 2.590 123.136 120.400 0.243 0.000 2.349 12 D HA -0.045 4.596 4.640 0.001 0.000 0.224 12 D C 0.362 176.908 176.300 0.410 0.000 1.029 12 D CA -0.032 54.132 54.000 0.272 0.000 0.879 12 D CB -0.436 40.472 40.800 0.180 0.000 0.906 12 D HN 0.575 nan 8.370 nan 0.000 0.528 13 Y N -0.861 119.523 120.300 0.141 0.000 4.079 13 Y HA -0.338 4.212 4.550 0.000 0.000 0.223 13 Y C 0.735 176.717 175.900 0.136 0.000 1.155 13 Y CA 0.775 58.926 58.100 0.085 0.000 1.805 13 Y CB -1.780 36.646 38.460 -0.057 0.000 1.571 13 Y HN 0.314 nan 8.280 nan 0.000 0.654 14 M N -1.876 117.827 119.600 0.172 0.000 2.331 14 M HA 0.104 4.584 4.480 0.001 0.000 0.187 14 M C 1.334 177.658 176.300 0.039 0.000 1.915 14 M CA 1.146 56.513 55.300 0.111 0.000 1.082 14 M CB 0.593 33.312 32.600 0.199 0.000 1.445 14 M HN 0.082 nan 8.290 nan 0.000 0.602 15 S N -0.867 114.863 115.700 0.050 0.000 2.817 15 S HA 0.487 4.957 4.470 0.001 0.000 0.262 15 S C 0.005 174.618 174.600 0.022 0.000 1.051 15 S CA -0.681 57.534 58.200 0.025 0.000 1.185 15 S CB 0.634 63.841 63.200 0.011 0.000 1.152 15 S HN 0.355 nan 8.310 nan 0.000 0.653 16 I N 1.106 121.700 120.570 0.040 0.000 2.686 16 I HA 0.574 4.744 4.170 0.001 0.000 0.295 16 I C -0.970 175.189 176.117 0.070 0.000 1.114 16 I CA -0.552 60.767 61.300 0.031 0.000 1.038 16 I CB 2.414 40.417 38.000 0.007 0.000 1.238 16 I HN 0.010 nan 8.210 nan 0.000 0.420 17 S N 2.293 118.020 115.700 0.046 0.000 2.594 17 S HA 0.583 5.053 4.470 0.001 0.000 0.296 17 S C -0.718 173.897 174.600 0.026 0.000 1.124 17 S CA -0.374 57.879 58.200 0.088 0.000 1.011 17 S CB 1.804 65.082 63.200 0.129 0.000 1.016 17 S HN 0.560 nan 8.310 nan 0.000 0.485 18 T N 3.124 117.698 114.554 0.034 0.000 2.779 18 T HA 0.515 4.866 4.350 0.001 0.000 0.280 18 T C -0.567 174.059 174.700 -0.122 0.000 0.987 18 T CA -0.324 61.790 62.100 0.023 0.000 0.966 18 T CB 0.389 69.344 68.868 0.145 0.000 0.933 18 T HN 0.626 nan 8.240 nan 0.000 0.442 19 c N 3.144 121.654 118.600 -0.149 0.000 2.529 19 c HA 0.830 5.401 4.570 0.001 0.000 0.329 19 c C -0.075 173.987 174.090 -0.048 0.000 1.194 19 c CA -0.944 55.302 56.329 -0.138 0.000 1.779 19 c CB 1.010 43.456 42.510 -0.106 0.000 2.322 19 c HN 1.041 nan 8.230 nan 0.000 0.500 20 E N 0.600 120.793 120.200 -0.012 0.000 2.356 20 E HA 0.764 5.114 4.350 0.001 0.000 0.275 20 E C -1.362 175.288 176.600 0.082 0.000 0.904 20 E CA -0.682 55.674 56.400 -0.075 0.000 0.757 20 E CB 1.435 31.042 29.700 -0.156 0.000 1.232 20 E HN 0.839 nan 8.360 nan 0.000 0.442 21 W N 0.388 121.555 121.300 -0.221 0.000 2.961 21 W HA 0.723 5.384 4.660 0.001 0.000 0.368 21 W C -1.693 174.717 176.519 -0.182 0.000 1.213 21 W CA -1.120 56.082 57.345 -0.238 0.000 1.173 21 W CB 1.228 30.498 29.460 -0.317 0.000 1.487 21 W HN 0.407 nan 8.180 nan 0.000 0.585 22 K N 1.806 122.242 120.400 0.060 0.000 2.507 22 K HA 0.486 4.807 4.320 0.001 0.000 0.251 22 K C -0.678 175.963 176.600 0.068 0.000 0.943 22 K CA -0.729 55.540 56.287 -0.031 0.000 0.794 22 K CB 2.062 34.533 32.500 -0.048 0.000 1.188 22 K HN 0.432 nan 8.250 nan 0.000 0.428 23 M N 2.083 121.709 119.600 0.044 0.000 2.598 23 M HA 0.305 4.785 4.480 0.001 0.000 0.317 23 M C -0.094 176.238 176.300 0.053 0.000 1.201 23 M CA -1.130 54.217 55.300 0.078 0.000 0.971 23 M CB 1.295 33.934 32.600 0.064 0.000 1.657 23 M HN 0.566 nan 8.290 nan 0.000 0.470 24 N N 1.013 119.763 118.700 0.083 0.000 2.434 24 N HA 0.562 5.303 4.740 0.001 0.000 0.272 24 N C -0.181 175.387 175.510 0.097 0.000 1.040 24 N CA -0.058 53.034 53.050 0.071 0.000 0.956 24 N CB 1.073 39.598 38.487 0.064 0.000 1.108 24 N HN 0.894 nan 8.380 nan 0.000 0.481 25 G N 2.005 110.846 108.800 0.068 0.000 2.721 25 G HA2 -0.116 3.844 3.960 0.001 0.000 0.686 25 G HA3 -0.116 3.844 3.960 0.001 0.000 0.686 25 G C -2.923 172.026 174.900 0.081 0.000 1.236 25 G CA -0.917 44.230 45.100 0.078 0.000 0.786 25 G HN 0.724 nan 8.290 nan 0.000 0.616 26 P HA 0.273 nan 4.420 nan 0.000 0.264 26 P C 0.061 177.407 177.300 0.077 0.000 1.179 26 P CA 0.632 63.760 63.100 0.046 0.000 0.763 26 P CB 0.574 32.299 31.700 0.041 0.000 0.806 27 T N 1.900 116.462 114.554 0.013 0.000 2.956 27 T HA 0.221 4.571 4.350 0.001 0.000 0.312 27 T C -0.466 174.203 174.700 -0.051 0.000 1.151 27 T CA -0.545 61.540 62.100 -0.025 0.000 1.024 27 T CB 1.155 69.924 68.868 -0.163 0.000 1.140 27 T HN 0.312 nan 8.240 nan 0.000 0.473 28 N N 1.485 120.169 118.700 -0.026 0.000 2.678 28 N HA 0.182 4.922 4.740 0.001 0.000 0.231 28 N C 1.164 176.646 175.510 -0.047 0.000 1.038 28 N CA -0.720 52.314 53.050 -0.026 0.000 0.932 28 N CB -0.348 38.147 38.487 0.014 0.000 1.176 28 N HN 0.647 nan 8.380 nan 0.000 0.511 29 c N 1.062 119.610 118.600 -0.086 0.000 2.367 29 c HA -0.199 4.371 4.570 0.001 0.000 0.276 29 c C 2.715 176.800 174.090 -0.007 0.000 1.195 29 c CA 1.498 57.782 56.329 -0.074 0.000 1.756 29 c CB -1.425 40.985 42.510 -0.167 0.000 2.046 29 c HN 0.855 nan 8.230 nan 0.000 0.453 30 S N 1.092 116.785 115.700 -0.012 0.000 2.440 30 S HA -0.187 4.284 4.470 0.001 0.000 0.238 30 S C 1.469 176.094 174.600 0.041 0.000 1.010 30 S CA 2.162 60.374 58.200 0.020 0.000 0.972 30 S CB -0.917 62.289 63.200 0.010 0.000 0.774 30 S HN 0.854 nan 8.310 nan 0.000 0.501 31 T N -1.591 112.986 114.554 0.039 0.000 2.999 31 T HA 0.287 4.638 4.350 0.001 0.000 0.247 31 T C 1.540 176.286 174.700 0.077 0.000 1.012 31 T CA 0.120 62.253 62.100 0.056 0.000 1.048 31 T CB -0.169 68.730 68.868 0.052 0.000 1.020 31 T HN 0.428 nan 8.240 nan 0.000 0.478 32 E N 0.868 121.110 120.200 0.069 0.000 2.140 32 E HA 0.272 4.623 4.350 0.001 0.000 0.191 32 E C 0.308 176.964 176.600 0.093 0.000 0.973 32 E CA 0.344 56.802 56.400 0.096 0.000 0.829 32 E CB 0.216 29.946 29.700 0.050 0.000 0.781 32 E HN 0.489 nan 8.360 nan 0.000 0.466 33 L N 0.808 122.075 121.223 0.075 0.000 2.334 33 L HA 0.510 4.851 4.340 0.001 0.000 0.270 33 L C 0.034 177.010 176.870 0.178 0.000 1.018 33 L CA -1.027 53.895 54.840 0.137 0.000 0.811 33 L CB 1.179 43.348 42.059 0.185 0.000 1.271 33 L HN -0.141 nan 8.230 nan 0.000 0.443 34 R N 2.052 122.679 120.500 0.211 0.000 2.510 34 R HA 0.443 4.783 4.340 0.001 0.000 0.287 34 R C -1.654 174.792 176.300 0.244 0.000 1.084 34 R CA -0.681 55.549 56.100 0.216 0.000 0.934 34 R CB 2.038 32.450 30.300 0.187 0.000 1.201 34 R HN 0.372 nan 8.270 nan 0.000 0.431 35 L N 4.314 125.679 121.223 0.236 0.000 2.262 35 L HA 0.437 4.777 4.340 0.001 0.000 0.288 35 L C -1.134 175.938 176.870 0.337 0.000 1.035 35 L CA -0.554 54.412 54.840 0.211 0.000 0.820 35 L CB 0.805 42.934 42.059 0.117 0.000 1.204 35 L HN 0.394 nan 8.230 nan 0.000 0.424 36 L N 6.695 128.131 121.223 0.354 0.000 2.312 36 L HA 0.494 4.835 4.340 0.001 0.000 0.281 36 L C -0.755 176.355 176.870 0.400 0.000 1.070 36 L CA -0.098 54.940 54.840 0.330 0.000 0.805 36 L CB 1.070 43.304 42.059 0.291 0.000 1.174 36 L HN 0.590 nan 8.230 nan 0.000 0.434 37 Y N 0.623 121.070 120.300 0.244 0.000 2.457 37 Y HA 0.794 5.345 4.550 0.000 0.000 0.343 37 Y C -0.762 175.362 175.900 0.373 0.000 0.994 37 Y CA -1.209 57.071 58.100 0.300 0.000 1.031 37 Y CB 1.350 39.973 38.460 0.272 0.000 1.246 37 Y HN 0.644 nan 8.280 nan 0.000 0.449 38 Q N 3.195 123.245 119.800 0.417 0.000 2.315 38 Q HA 0.490 4.831 4.340 0.001 0.000 0.273 38 Q C -1.952 174.143 176.000 0.158 0.000 1.053 38 Q CA -1.183 54.777 55.803 0.262 0.000 0.817 38 Q CB 2.571 31.365 28.738 0.094 0.000 1.326 38 Q HN 0.971 nan 8.270 nan 0.000 0.423 39 L N 3.867 125.063 121.223 -0.045 0.000 2.455 39 L HA 0.162 4.502 4.340 0.001 0.000 0.272 39 L C -0.845 175.952 176.870 -0.123 0.000 1.174 39 L CA 0.443 55.015 54.840 -0.447 0.000 0.869 39 L CB 1.080 42.946 42.059 -0.322 0.000 1.130 39 L HN 0.529 nan 8.230 nan 0.000 0.474 40 V N 7.518 127.362 119.914 -0.116 0.000 2.229 40 V HA 0.212 4.332 4.120 0.001 0.000 0.245 40 V C -0.244 175.917 176.094 0.112 0.000 1.243 40 V CA 0.073 62.375 62.300 0.004 0.000 1.176 40 V CB -1.435 30.391 31.823 0.005 0.000 1.323 40 V HN 0.590 nan 8.190 nan 0.000 0.499 41 F N 3.013 122.917 119.950 -0.077 0.000 2.641 41 F HA 0.434 4.960 4.527 -0.001 0.000 0.308 41 F C 0.086 175.863 175.800 -0.038 0.000 1.105 41 F CA -1.032 56.935 58.000 -0.055 0.000 0.964 41 F CB 1.772 40.736 39.000 -0.061 0.000 1.294 41 F HN 0.129 nan 8.300 nan 0.000 0.442 42 L N 3.732 124.520 121.223 -0.725 0.000 2.013 42 L HA -0.002 4.339 4.340 0.001 0.000 0.212 42 L C 0.240 176.915 176.870 -0.323 0.000 1.073 42 L CA 2.077 56.625 54.840 -0.486 0.000 0.753 42 L CB -0.609 41.131 42.059 -0.531 0.000 0.890 42 L HN 0.517 nan 8.230 nan 0.000 0.432 43 L N 1.032 122.028 121.223 -0.378 0.000 2.334 43 L HA 0.300 4.641 4.340 0.001 0.000 0.286 43 L C 0.021 176.996 176.870 0.175 0.000 1.108 43 L CA -0.031 54.808 54.840 -0.001 0.000 0.875 43 L CB -0.336 41.819 42.059 0.160 0.000 1.246 43 L HN 0.417 nan 8.230 nan 0.000 0.439 44 S N 1.907 117.654 115.700 0.078 0.000 2.615 44 S HA 0.607 5.077 4.470 0.001 0.000 0.269 44 S C -1.198 173.407 174.600 0.008 0.000 1.161 44 S CA -0.964 57.290 58.200 0.091 0.000 0.817 44 S CB 2.769 66.024 63.200 0.092 0.000 1.131 44 S HN 0.508 nan 8.310 nan 0.000 0.467 45 E N 0.094 120.269 120.200 -0.043 0.000 2.290 45 E HA 0.618 4.968 4.350 0.001 0.000 0.274 45 E C -0.673 175.645 176.600 -0.471 0.000 0.889 45 E CA -1.019 55.245 56.400 -0.227 0.000 0.760 45 E CB 1.985 31.540 29.700 -0.242 0.000 1.206 45 E HN 1.061 nan 8.360 nan 0.000 0.419 46 A N 4.527 127.135 122.820 -0.353 0.000 2.488 46 A HA 0.243 4.563 4.320 0.001 0.000 0.249 46 A C -0.690 176.573 177.584 -0.536 0.000 1.083 46 A CA 0.174 52.024 52.037 -0.312 0.000 0.768 46 A CB 0.141 19.049 19.000 -0.154 0.000 1.017 46 A HN 0.611 nan 8.150 nan 0.000 0.496 47 H N 0.923 119.803 119.070 -0.315 0.000 2.679 47 H HA 0.547 5.103 4.556 0.000 0.000 0.367 47 H C -0.658 174.484 175.328 -0.311 0.000 1.162 47 H CA -0.361 55.435 56.048 -0.418 0.000 1.181 47 H CB 2.094 31.355 29.762 -0.836 0.000 1.693 47 H HN 0.593 nan 8.280 nan 0.000 0.538 48 T N 1.434 116.032 114.554 0.074 0.000 2.809 48 T HA 0.218 4.568 4.350 0.001 0.000 0.284 48 T C -0.247 174.640 174.700 0.311 0.000 0.992 48 T CA -0.381 61.831 62.100 0.187 0.000 0.957 48 T CB 0.851 69.788 68.868 0.115 0.000 0.942 48 T HN 0.565 nan 8.240 nan 0.000 0.439 49 c N 5.302 124.135 118.600 0.387 0.000 2.329 49 c HA 0.754 5.324 4.570 0.001 0.000 0.329 49 c C 0.309 174.529 174.090 0.217 0.000 1.275 49 c CA -1.079 55.438 56.329 0.314 0.000 1.726 49 c CB -1.153 41.522 42.510 0.275 0.000 2.291 49 c HN 1.007 nan 8.230 nan 0.000 0.514 50 I N 9.134 129.801 120.570 0.162 0.000 2.307 50 I HA 0.488 4.658 4.170 0.001 0.000 0.289 50 I C -1.909 174.265 176.117 0.095 0.000 1.021 50 I CA -1.787 59.589 61.300 0.128 0.000 1.224 50 I CB 1.448 39.507 38.000 0.098 0.000 1.376 50 I HN 0.592 nan 8.210 nan 0.000 0.470 51 P HA 0.139 nan 4.420 nan 0.000 0.273 51 P C -1.403 175.862 177.300 -0.057 0.000 1.250 51 P CA 0.040 63.146 63.100 0.010 0.000 0.793 51 P CB 0.580 32.318 31.700 0.064 0.000 1.011 52 E N -0.229 119.883 120.200 -0.148 0.000 2.393 52 E HA 0.459 4.809 4.350 0.001 0.000 0.273 52 E C -1.043 175.436 176.600 -0.202 0.000 0.918 52 E CA -1.069 55.257 56.400 -0.125 0.000 0.773 52 E CB 0.832 30.484 29.700 -0.080 0.000 1.275 52 E HN 0.167 nan 8.360 nan 0.000 0.451 53 N N 1.053 119.656 118.700 -0.160 0.000 2.513 53 N HA 0.163 4.903 4.740 0.001 0.000 0.274 53 N C -0.599 174.806 175.510 -0.175 0.000 1.189 53 N CA -0.393 52.543 53.050 -0.190 0.000 0.975 53 N CB 0.547 38.954 38.487 -0.134 0.000 1.157 53 N HN 0.645 nan 8.380 nan 0.000 0.465 54 N N 0.926 119.506 118.700 -0.199 0.000 2.703 54 N HA 0.301 5.041 4.740 0.001 0.000 0.283 54 N C -0.539 174.888 175.510 -0.139 0.000 1.851 54 N CA -0.377 52.577 53.050 -0.159 0.000 0.826 54 N CB 0.040 38.414 38.487 -0.188 0.000 1.239 54 N HN 0.695 nan 8.380 nan 0.000 0.495 55 G N -0.489 108.244 108.800 -0.112 0.000 2.440 55 G HA2 -0.043 3.917 3.960 0.001 0.000 0.684 55 G HA3 -0.043 3.917 3.960 0.001 0.000 0.684 55 G C 0.543 175.387 174.900 -0.094 0.000 1.309 55 G CA -0.362 44.684 45.100 -0.090 0.000 0.931 55 G HN 0.347 nan 8.290 nan 0.000 0.612 56 G N -0.633 108.126 108.800 -0.068 0.000 2.484 56 G HA2 0.393 4.353 3.960 0.001 0.000 0.218 56 G HA3 0.393 4.353 3.960 0.001 0.000 0.218 56 G C 1.491 176.352 174.900 -0.066 0.000 1.130 56 G CA 2.249 47.315 45.100 -0.057 0.000 0.784 56 G HN 1.930 nan 8.290 nan 0.000 0.543 57 A N -0.432 122.342 122.820 -0.077 0.000 2.431 57 A HA 0.634 4.955 4.320 0.001 0.000 0.239 57 A C 1.168 178.666 177.584 -0.143 0.000 1.230 57 A CA 0.617 52.606 52.037 -0.079 0.000 0.928 57 A CB 0.367 19.340 19.000 -0.043 0.000 1.006 57 A HN 0.498 nan 8.150 nan 0.000 0.520 58 G N -1.108 107.575 108.800 -0.194 0.000 2.420 58 G HA2 0.496 4.456 3.960 0.001 0.000 0.331 58 G HA3 0.496 4.456 3.960 0.001 0.000 0.331 58 G C -0.770 173.858 174.900 -0.454 0.000 1.168 58 G CA -0.365 44.550 45.100 -0.307 0.000 0.936 58 G HN 0.229 nan 8.290 nan 0.000 0.479 59 c N 0.306 118.426 118.600 -0.800 0.000 2.634 59 c HA 0.813 5.383 4.570 0.001 0.000 0.313 59 c C -0.139 173.272 174.090 -1.133 0.000 1.198 59 c CA -0.569 55.118 56.329 -1.071 0.000 1.605 59 c CB 1.333 42.871 42.510 -1.620 0.000 2.196 59 c HN 0.562 nan 8.230 nan 0.000 0.486 60 V N 0.980 120.416 119.914 -0.796 0.000 2.789 60 V HA 0.698 4.818 4.120 0.001 0.000 0.311 60 V C -0.625 175.189 176.094 -0.466 0.000 1.073 60 V CA -0.352 61.607 62.300 -0.569 0.000 0.921 60 V CB 1.965 33.545 31.823 -0.405 0.000 1.009 60 V HN 1.066 nan 8.190 nan 0.000 0.426 61 c N 3.381 121.776 118.600 -0.343 0.000 2.686 61 c HA 0.611 5.181 4.570 0.001 0.000 0.318 61 c C -0.965 172.915 174.090 -0.350 0.000 1.160 61 c CA -0.516 55.675 56.329 -0.230 0.000 1.396 61 c CB 1.298 43.883 42.510 0.124 0.000 1.924 61 c HN 0.934 nan 8.230 nan 0.000 0.471 62 H N 5.269 124.321 119.070 -0.029 0.000 2.623 62 H HA 0.392 4.948 4.556 0.000 0.000 0.299 62 H C -0.395 174.861 175.328 -0.120 0.000 1.052 62 H CA -0.015 55.995 56.048 -0.064 0.000 1.231 62 H CB 0.727 30.470 29.762 -0.032 0.000 1.389 62 H HN 0.512 nan 8.280 nan 0.000 0.469 63 L N 4.179 125.309 121.223 -0.154 0.000 2.326 63 L HA 0.320 4.660 4.340 0.001 0.000 0.278 63 L C 0.270 177.026 176.870 -0.190 0.000 1.092 63 L CA -0.490 54.068 54.840 -0.469 0.000 0.810 63 L CB 0.943 42.473 42.059 -0.881 0.000 1.153 63 L HN 0.304 nan 8.230 nan 0.000 0.439 64 L N 4.628 125.817 121.223 -0.057 0.000 2.296 64 L HA 0.513 4.853 4.340 0.001 0.000 0.286 64 L C -0.248 176.644 176.870 0.035 0.000 1.023 64 L CA -0.388 54.462 54.840 0.017 0.000 0.812 64 L CB 1.539 43.627 42.059 0.049 0.000 1.223 64 L HN 0.533 nan 8.230 nan 0.000 0.421 65 M N 1.284 120.894 119.600 0.016 0.000 2.383 65 M HA 0.262 4.743 4.480 0.001 0.000 0.325 65 M C 0.261 176.585 176.300 0.041 0.000 1.092 65 M CA -0.634 54.699 55.300 0.055 0.000 0.961 65 M CB 1.610 34.240 32.600 0.049 0.000 1.672 65 M HN 0.431 nan 8.290 nan 0.000 0.438 66 D N 1.097 121.529 120.400 0.053 0.000 2.194 66 D HA -0.043 4.598 4.640 0.001 0.000 0.204 66 D C -0.434 175.869 176.300 0.004 0.000 0.964 66 D CA 1.459 55.476 54.000 0.027 0.000 0.846 66 D CB 0.570 41.393 40.800 0.038 0.000 0.962 66 D HN 0.657 nan 8.370 nan 0.000 0.490 67 D N -1.429 118.974 120.400 0.004 0.000 2.683 67 D HA 0.330 4.970 4.640 0.001 0.000 0.246 67 D C -2.026 174.247 176.300 -0.045 0.000 1.238 67 D CA -0.646 53.323 54.000 -0.052 0.000 0.759 67 D CB 1.728 42.491 40.800 -0.062 0.000 1.349 67 D HN -0.131 nan 8.370 nan 0.000 0.426 68 V N 2.106 121.933 119.914 -0.145 0.000 2.808 68 V HA 0.805 4.925 4.120 0.001 0.000 0.308 68 V C -0.851 175.116 176.094 -0.211 0.000 1.099 68 V CA -0.346 61.874 62.300 -0.133 0.000 0.920 68 V CB 1.675 33.421 31.823 -0.127 0.000 1.014 68 V HN 0.583 nan 8.190 nan 0.000 0.425 69 V N 2.931 122.836 119.914 -0.015 0.000 3.158 69 V HA 0.688 4.808 4.120 0.001 0.000 0.315 69 V C 1.315 177.522 176.094 0.188 0.000 1.148 69 V CA 0.530 62.899 62.300 0.115 0.000 1.042 69 V CB 1.178 33.067 31.823 0.111 0.000 1.101 69 V HN 0.972 nan 8.190 nan 0.000 0.448 70 S N 0.823 116.636 115.700 0.189 0.000 2.365 70 S HA -0.179 4.291 4.470 0.001 0.000 0.225 70 S C 1.876 176.512 174.600 0.061 0.000 1.039 70 S CA 2.580 60.862 58.200 0.137 0.000 1.033 70 S CB -0.742 62.466 63.200 0.013 0.000 0.887 70 S HN 1.597 nan 8.310 nan 0.000 0.447 71 A N 0.713 123.544 122.820 0.019 0.000 2.119 71 A HA 0.104 4.425 4.320 0.001 0.000 0.217 71 A C 0.580 178.160 177.584 -0.006 0.000 1.153 71 A CA 0.433 52.468 52.037 -0.003 0.000 0.692 71 A CB -0.469 18.518 19.000 -0.021 0.000 0.799 71 A HN 0.510 nan 8.150 nan 0.000 0.458 72 D N 1.520 121.921 120.400 0.001 0.000 2.493 72 D HA 0.116 4.756 4.640 0.001 0.000 0.240 72 D C -0.249 176.055 176.300 0.007 0.000 1.142 72 D CA 0.701 54.688 54.000 -0.021 0.000 0.872 72 D CB 0.239 41.060 40.800 0.036 0.000 1.173 72 D HN 0.283 nan 8.370 nan 0.000 0.467 73 N N 1.675 120.334 118.700 -0.068 0.000 2.225 73 N HA 0.282 5.023 4.740 0.001 0.000 0.298 73 N C -1.338 174.111 175.510 -0.101 0.000 1.076 73 N CA -0.476 52.576 53.050 0.004 0.000 0.792 73 N CB 1.629 40.128 38.487 0.021 0.000 1.498 73 N HN 0.243 nan 8.380 nan 0.000 0.474 74 Y N 0.079 120.458 120.300 0.133 0.000 2.409 74 Y HA 0.283 4.834 4.550 0.002 0.000 0.343 74 Y C 0.454 176.476 175.900 0.203 0.000 0.973 74 Y CA -0.430 57.796 58.100 0.210 0.000 1.064 74 Y CB 1.967 40.613 38.460 0.310 0.000 1.207 74 Y HN 0.243 nan 8.280 nan 0.000 0.452 75 T N 5.032 119.761 114.554 0.291 0.000 2.806 75 T HA 0.465 4.816 4.350 0.001 0.000 0.290 75 T C -0.908 173.950 174.700 0.263 0.000 0.966 75 T CA -0.386 61.828 62.100 0.190 0.000 1.060 75 T CB 0.225 69.155 68.868 0.103 0.000 0.927 75 T HN 0.150 nan 8.240 nan 0.000 0.485 76 L N 4.259 125.599 121.223 0.195 0.000 2.333 76 L HA 0.475 4.816 4.340 0.001 0.000 0.280 76 L C -0.354 176.575 176.870 0.098 0.000 1.004 76 L CA -0.508 54.481 54.840 0.249 0.000 0.820 76 L CB 1.700 43.979 42.059 0.367 0.000 1.247 76 L HN 0.561 nan 8.230 nan 0.000 0.416 77 D N 3.668 124.153 120.400 0.142 0.000 2.505 77 D HA 0.286 4.927 4.640 0.001 0.000 0.250 77 D C -0.732 175.600 176.300 0.052 0.000 1.164 77 D CA -0.349 53.655 54.000 0.007 0.000 0.870 77 D CB 2.607 43.466 40.800 0.097 0.000 1.160 77 D HN 0.166 nan 8.370 nan 0.000 0.549 78 L N 3.556 124.752 121.223 -0.045 0.000 2.268 78 L HA 0.373 4.713 4.340 0.001 0.000 0.289 78 L C -1.314 175.491 176.870 -0.108 0.000 1.064 78 L CA -0.311 54.480 54.840 -0.082 0.000 0.824 78 L CB 0.083 41.999 42.059 -0.239 0.000 1.202 78 L HN 0.253 nan 8.230 nan 0.000 0.433 79 W N 4.193 125.512 121.300 0.032 0.000 2.570 79 W HA 0.741 5.401 4.660 0.000 0.000 0.337 79 W C -0.287 176.279 176.519 0.078 0.000 1.067 79 W CA -0.742 56.638 57.345 0.058 0.000 1.229 79 W CB 1.881 31.375 29.460 0.056 0.000 1.355 79 W HN 0.617 nan 8.180 nan 0.000 0.555 80 A N 2.891 125.941 122.820 0.383 0.000 2.409 80 A HA 0.669 4.989 4.320 0.001 0.000 0.300 80 A C 0.625 178.402 177.584 0.322 0.000 1.273 80 A CA 0.147 52.381 52.037 0.329 0.000 0.774 80 A CB 0.107 19.356 19.000 0.416 0.000 1.144 80 A HN 1.344 nan 8.150 nan 0.000 0.472 81 G N 2.020 110.970 108.800 0.250 0.000 2.815 81 G HA2 -0.355 3.605 3.960 0.001 0.000 0.326 81 G HA3 -0.355 3.605 3.960 0.001 0.000 0.326 81 G C 0.618 175.629 174.900 0.185 0.000 1.191 81 G CA 1.092 46.298 45.100 0.178 0.000 0.965 81 G HN 0.881 nan 8.290 nan 0.000 0.564 82 Q N 0.767 120.699 119.800 0.220 0.000 2.112 82 Q HA 0.238 4.578 4.340 0.001 0.000 0.222 82 Q C -0.037 176.222 176.000 0.431 0.000 0.798 82 Q CA -0.007 55.949 55.803 0.256 0.000 1.060 82 Q CB 1.113 29.925 28.738 0.124 0.000 1.184 82 Q HN 0.695 nan 8.270 nan 0.000 0.475 83 Q N 1.170 121.221 119.800 0.417 0.000 2.348 83 Q HA 0.383 4.723 4.340 0.001 0.000 0.265 83 Q C -0.832 175.242 176.000 0.123 0.000 0.998 83 Q CA -0.374 55.584 55.803 0.258 0.000 0.831 83 Q CB 2.372 31.210 28.738 0.167 0.000 1.251 83 Q HN 0.201 nan 8.270 nan 0.000 0.456 84 L N 4.845 125.897 121.223 -0.283 0.000 2.385 84 L HA 0.081 4.422 4.340 0.001 0.000 0.281 84 L C 0.543 177.211 176.870 -0.336 0.000 1.106 84 L CA 0.152 54.497 54.840 -0.825 0.000 0.856 84 L CB 0.439 41.855 42.059 -1.071 0.000 1.186 84 L HN 0.775 nan 8.230 nan 0.000 0.453 85 L N 5.060 126.154 121.223 -0.214 0.000 2.307 85 L HA 0.110 4.450 4.340 0.001 0.000 0.211 85 L C -0.085 176.804 176.870 0.032 0.000 1.099 85 L CA 0.267 55.083 54.840 -0.040 0.000 0.816 85 L CB -0.051 42.026 42.059 0.030 0.000 0.952 85 L HN 0.596 nan 8.230 nan 0.000 0.455 86 W N 0.154 121.285 121.300 -0.281 0.000 3.464 86 W HA 0.409 5.070 4.660 0.001 0.000 0.292 86 W C -1.509 174.851 176.519 -0.264 0.000 1.262 86 W CA -1.136 56.065 57.345 -0.239 0.000 1.202 86 W CB 1.139 30.454 29.460 -0.241 0.000 1.334 86 W HN -0.353 nan 8.180 nan 0.000 0.561 87 K N 4.008 123.775 120.400 -1.055 0.000 2.507 87 K HA 0.758 5.078 4.320 0.001 0.000 0.251 87 K C -0.477 175.237 176.600 -1.476 0.000 0.943 87 K CA -0.374 55.330 56.287 -0.971 0.000 0.794 87 K CB 1.550 33.726 32.500 -0.541 0.000 1.188 87 K HN 0.765 nan 8.250 nan 0.000 0.428 88 G N 0.710 108.686 108.800 -1.373 0.000 2.782 88 G HA2 0.540 4.500 3.960 0.001 0.000 0.304 88 G HA3 0.540 4.500 3.960 0.001 0.000 0.304 88 G C -1.483 173.294 174.900 -0.206 0.000 1.315 88 G CA -0.687 43.894 45.100 -0.864 0.000 0.791 88 G HN 0.634 nan 8.290 nan 0.000 0.519 89 S N -1.474 114.260 115.700 0.057 0.000 2.569 89 S HA 0.817 5.287 4.470 0.001 0.000 0.280 89 S C -1.756 173.061 174.600 0.361 0.000 1.111 89 S CA -0.705 57.612 58.200 0.195 0.000 0.887 89 S CB 2.356 65.631 63.200 0.125 0.000 1.095 89 S HN 1.430 nan 8.310 nan 0.000 0.476 90 F N 1.425 121.499 119.950 0.206 0.000 2.585 90 F HA 0.619 5.146 4.527 0.002 0.000 0.319 90 F C -0.788 175.177 175.800 0.274 0.000 1.165 90 F CA -1.037 57.083 58.000 0.199 0.000 0.949 90 F CB 1.937 41.031 39.000 0.158 0.000 1.218 90 F HN 0.829 nan 8.300 nan 0.000 0.453 91 K N 8.549 128.807 120.400 -0.236 0.000 2.300 91 K HA 0.446 4.766 4.320 0.001 0.000 0.264 91 K C -2.242 174.036 176.600 -0.538 0.000 1.083 91 K CA -1.819 54.329 56.287 -0.231 0.000 0.958 91 K CB 1.433 33.938 32.500 0.009 0.000 1.318 91 K HN 0.278 nan 8.250 nan 0.000 0.448 92 P HA -0.267 nan 4.420 nan 0.000 0.216 92 P C 0.918 178.198 177.300 -0.034 0.000 1.157 92 P CA 1.566 64.445 63.100 -0.370 0.000 0.880 92 P CB 0.190 31.893 31.700 0.004 0.000 0.791 93 S N -0.930 114.788 115.700 0.030 0.000 2.469 93 S HA -0.158 4.312 4.470 0.001 0.000 0.238 93 S C 1.546 176.059 174.600 -0.145 0.000 0.998 93 S CA 1.102 59.247 58.200 -0.092 0.000 0.957 93 S CB -0.986 62.246 63.200 0.055 0.000 0.764 93 S HN 0.304 nan 8.310 nan 0.000 0.514 94 E N 0.122 120.235 120.200 -0.145 0.000 2.474 94 E HA 0.104 4.454 4.350 0.001 0.000 0.195 94 E C -0.157 176.117 176.600 -0.545 0.000 1.039 94 E CA 0.086 56.300 56.400 -0.309 0.000 0.881 94 E CB 0.196 29.704 29.700 -0.320 0.000 0.970 94 E HN 0.680 nan 8.360 nan 0.000 0.486 95 H N 0.200 119.307 119.070 0.063 0.000 2.779 95 H HA 0.197 4.753 4.556 0.000 0.000 0.230 95 H C -0.545 174.871 175.328 0.148 0.000 1.365 95 H CA -0.178 55.972 56.048 0.170 0.000 1.086 95 H CB 0.498 30.506 29.762 0.409 0.000 2.038 95 H HN -0.113 nan 8.280 nan 0.000 0.558 96 V N 1.991 121.953 119.914 0.079 0.000 2.508 96 V HA 0.069 4.189 4.120 0.001 0.000 0.281 96 V C 0.595 176.743 176.094 0.089 0.000 1.041 96 V CA 0.128 62.455 62.300 0.045 0.000 1.016 96 V CB 1.483 33.209 31.823 -0.161 0.000 0.984 96 V HN 0.324 nan 8.190 nan 0.000 0.478 97 K N 7.950 128.431 120.400 0.135 0.000 2.535 97 K HA 0.470 4.791 4.320 0.001 0.000 0.253 97 K C -2.736 173.964 176.600 0.167 0.000 0.953 97 K CA -1.878 54.493 56.287 0.140 0.000 0.863 97 K CB 2.290 34.873 32.500 0.139 0.000 1.111 97 K HN 0.396 nan 8.250 nan 0.000 0.431 98 P HA 0.087 nan 4.420 nan 0.000 0.274 98 P C -0.783 176.655 177.300 0.230 0.000 1.237 98 P CA -0.396 62.874 63.100 0.283 0.000 0.793 98 P CB 0.786 32.663 31.700 0.295 0.000 0.977 99 R N 0.967 121.584 120.500 0.195 0.000 2.679 99 R HA 0.350 4.691 4.340 0.001 0.000 0.268 99 R C 0.067 176.409 176.300 0.070 0.000 1.044 99 R CA -0.201 55.903 56.100 0.008 0.000 1.105 99 R CB 0.090 30.213 30.300 -0.294 0.000 0.989 99 R HN 0.578 nan 8.270 nan 0.000 0.447 100 A N 5.614 128.474 122.820 0.066 0.000 2.354 100 A HA 0.405 4.725 4.320 0.001 0.000 0.269 100 A C -2.200 175.463 177.584 0.132 0.000 1.109 100 A CA -1.557 50.547 52.037 0.110 0.000 0.800 100 A CB 0.430 19.487 19.000 0.095 0.000 1.045 100 A HN 0.554 nan 8.150 nan 0.000 0.489 101 P HA 0.435 nan 4.420 nan 0.000 0.272 101 P C 0.413 177.817 177.300 0.173 0.000 1.223 101 P CA 0.244 63.495 63.100 0.252 0.000 0.784 101 P CB 1.120 32.988 31.700 0.280 0.000 0.923 102 G N 0.280 109.193 108.800 0.188 0.000 2.921 102 G HA2 0.386 4.346 3.960 0.001 0.000 0.291 102 G HA3 0.386 4.346 3.960 0.001 0.000 0.291 102 G C -0.724 174.276 174.900 0.166 0.000 1.370 102 G CA -0.704 44.483 45.100 0.143 0.000 0.847 102 G HN 0.419 nan 8.290 nan 0.000 0.532 103 N N -1.775 116.998 118.700 0.121 0.000 2.741 103 N HA -0.151 4.590 4.740 0.001 0.000 0.250 103 N C 0.089 175.684 175.510 0.140 0.000 1.115 103 N CA 0.802 53.916 53.050 0.108 0.000 0.724 103 N CB -1.217 37.322 38.487 0.087 0.000 1.090 103 N HN 0.643 nan 8.380 nan 0.000 0.558 104 L N 1.218 122.538 121.223 0.162 0.000 2.530 104 L HA 0.291 4.632 4.340 0.001 0.000 0.273 104 L C 0.752 177.699 176.870 0.128 0.000 1.141 104 L CA 0.390 55.340 54.840 0.184 0.000 0.905 104 L CB 0.256 42.391 42.059 0.127 0.000 1.202 104 L HN 0.309 nan 8.230 nan 0.000 0.473 105 T N 1.976 116.602 114.554 0.120 0.000 2.901 105 T HA 0.750 5.100 4.350 0.001 0.000 0.293 105 T C -0.588 174.148 174.700 0.060 0.000 1.084 105 T CA -0.880 61.268 62.100 0.080 0.000 1.008 105 T CB 1.550 70.447 68.868 0.048 0.000 1.170 105 T HN 0.317 nan 8.240 nan 0.000 0.509 106 V N 1.241 121.182 119.914 0.046 0.000 2.555 106 V HA 0.473 4.594 4.120 0.001 0.000 0.302 106 V C -0.252 175.866 176.094 0.041 0.000 1.038 106 V CA -0.769 61.516 62.300 -0.025 0.000 0.887 106 V CB 1.546 33.328 31.823 -0.069 0.000 0.991 106 V HN 1.029 nan 8.190 nan 0.000 0.434 113 T N -0.893 113.624 114.554 -0.060 0.000 2.862 113 T HA 0.648 4.998 4.350 0.001 0.000 0.276 113 T C -1.100 173.525 174.700 -0.126 0.000 0.974 113 T CA -0.541 61.511 62.100 -0.081 0.000 0.966 113 T CB 0.524 69.349 68.868 -0.072 0.000 1.072 113 T HN 0.445 nan 8.240 nan 0.000 0.538 114 L N 2.969 124.089 121.223 -0.173 0.000 2.410 114 L HA 0.790 5.130 4.340 0.001 0.000 0.270 114 L C -1.764 174.954 176.870 -0.253 0.000 0.983 114 L CA -0.785 53.886 54.840 -0.280 0.000 0.822 114 L CB 1.759 43.571 42.059 -0.412 0.000 1.285 114 L HN 0.560 nan 8.230 nan 0.000 0.409 115 L N 5.210 126.306 121.223 -0.213 0.000 2.356 115 L HA 0.684 5.025 4.340 0.001 0.000 0.277 115 L C -1.597 175.191 176.870 -0.136 0.000 0.996 115 L CA -0.200 54.557 54.840 -0.138 0.000 0.822 115 L CB 1.608 43.642 42.059 -0.042 0.000 1.256 115 L HN 0.591 nan 8.230 nan 0.000 0.413 116 L N 4.082 125.246 121.223 -0.099 0.000 2.325 116 L HA 0.794 5.135 4.340 0.001 0.000 0.278 116 L C 0.131 177.061 176.870 0.099 0.000 1.023 116 L CA 0.019 54.867 54.840 0.013 0.000 0.811 116 L CB 2.019 44.115 42.059 0.062 0.000 1.249 116 L HN 0.672 nan 8.230 nan 0.000 0.431 117 T N 1.824 116.456 114.554 0.131 0.000 2.916 117 T HA 0.738 5.088 4.350 0.001 0.000 0.305 117 T C -1.800 172.996 174.700 0.159 0.000 1.119 117 T CA -0.367 61.703 62.100 -0.050 0.000 1.008 117 T CB 0.766 69.533 68.868 -0.169 0.000 1.129 117 T HN 0.580 nan 8.240 nan 0.000 0.480 118 W N 1.234 122.464 121.300 -0.116 0.000 2.988 118 W HA 0.801 5.461 4.660 0.000 0.000 0.355 118 W C -1.325 175.140 176.519 -0.090 0.000 1.233 118 W CA -0.980 56.310 57.345 -0.092 0.000 1.176 118 W CB 0.437 29.837 29.460 -0.099 0.000 1.477 118 W HN 0.504 nan 8.180 nan 0.000 0.582 119 S N 2.016 117.820 115.700 0.173 0.000 2.489 119 S HA 0.236 4.706 4.470 0.001 0.000 0.291 119 S C -0.404 174.332 174.600 0.227 0.000 1.151 119 S CA -0.702 57.557 58.200 0.099 0.000 1.082 119 S CB 0.831 64.096 63.200 0.108 0.000 1.019 119 S HN 0.477 nan 8.310 nan 0.000 0.492 120 N N 3.461 122.273 118.700 0.187 0.000 2.497 120 N HA 0.107 4.847 4.740 0.001 0.000 0.268 120 N C -1.589 174.083 175.510 0.271 0.000 1.171 120 N CA -1.536 51.710 53.050 0.327 0.000 0.948 120 N CB 1.038 39.633 38.487 0.179 0.000 1.069 120 N HN 0.285 nan 8.380 nan 0.000 0.460 121 P HA 0.010 nan 4.420 nan 0.000 0.245 121 P C -0.663 176.564 177.300 -0.122 0.000 1.212 121 P CA 0.643 63.754 63.100 0.019 0.000 0.774 121 P CB 0.073 31.720 31.700 -0.088 0.000 0.999 122 Y N 1.484 121.917 120.300 0.222 0.000 2.457 122 Y HA 0.445 4.996 4.550 0.001 0.000 0.333 122 Y C -1.813 174.269 175.900 0.305 0.000 1.119 122 Y CA -2.854 55.384 58.100 0.230 0.000 1.143 122 Y CB 0.812 39.418 38.460 0.243 0.000 1.230 122 Y HN -0.146 nan 8.280 nan 0.000 0.469 123 P HA 0.173 nan 4.420 nan 0.000 0.276 123 P C -2.429 174.794 177.300 -0.129 0.000 1.252 123 P CA -1.777 61.383 63.100 0.101 0.000 0.802 123 P CB 1.179 32.895 31.700 0.026 0.000 1.035 124 P HA -0.195 nan 4.420 nan 0.000 0.216 124 P C 0.869 177.856 177.300 -0.522 0.000 1.150 124 P CA 1.758 64.261 63.100 -0.995 0.000 0.843 124 P CB -0.228 31.133 31.700 -0.565 0.000 0.787 125 D N -2.873 117.361 120.400 -0.277 0.000 2.340 125 D HA -0.051 4.589 4.640 0.001 0.000 0.220 125 D C 0.426 176.593 176.300 -0.222 0.000 1.039 125 D CA 0.050 53.925 54.000 -0.209 0.000 0.866 125 D CB -1.139 39.554 40.800 -0.179 0.000 0.913 125 D HN 0.105 nan 8.370 nan 0.000 0.523 126 N N 0.342 118.965 118.700 -0.129 0.000 2.520 126 N HA -0.073 4.667 4.740 0.001 0.000 0.273 126 N C 0.238 175.716 175.510 -0.053 0.000 1.155 126 N CA -0.283 52.697 53.050 -0.118 0.000 0.967 126 N CB 0.594 39.117 38.487 0.061 0.000 1.092 126 N HN -0.109 nan 8.380 nan 0.000 0.457 127 Y N 2.455 122.747 120.300 -0.014 0.000 2.315 127 Y HA -0.113 4.436 4.550 -0.000 0.000 0.288 127 Y C 2.041 177.966 175.900 0.041 0.000 1.154 127 Y CA 0.800 58.936 58.100 0.060 0.000 1.229 127 Y CB -0.057 38.476 38.460 0.122 0.000 0.980 127 Y HN 0.512 nan 8.280 nan 0.000 0.540 128 L N -2.334 118.864 121.223 -0.041 0.000 2.131 128 L HA -0.211 4.130 4.340 0.001 0.000 0.206 128 L C 2.133 178.955 176.870 -0.080 0.000 1.087 128 L CA 0.954 55.644 54.840 -0.250 0.000 0.767 128 L CB -0.833 40.755 42.059 -0.785 0.000 0.917 128 L HN 0.167 nan 8.230 nan 0.000 0.441 129 Y N 2.743 122.968 120.300 -0.125 0.000 2.064 129 Y HA -0.443 4.107 4.550 0.001 0.000 0.262 129 Y C 2.211 178.129 175.900 0.030 0.000 1.243 129 Y CA 2.603 60.718 58.100 0.026 0.000 1.096 129 Y CB -0.477 38.025 38.460 0.070 0.000 0.915 129 Y HN 0.527 nan 8.280 nan 0.000 0.505 130 N N -2.212 116.517 118.700 0.048 0.000 2.383 130 N HA -0.010 4.730 4.740 0.001 0.000 0.192 130 N C 0.526 175.588 175.510 -0.745 0.000 1.141 130 N CA 0.833 53.678 53.050 -0.342 0.000 0.851 130 N CB -0.358 37.889 38.487 -0.400 0.000 0.976 130 N HN 0.461 nan 8.380 nan 0.000 0.465 131 H N -0.746 118.171 119.070 -0.255 0.000 2.755 131 H HA 0.359 4.915 4.556 0.000 0.000 0.273 131 H C -0.190 174.952 175.328 -0.310 0.000 1.055 131 H CA -0.493 55.388 56.048 -0.277 0.000 1.191 131 H CB 0.548 30.214 29.762 -0.161 0.000 1.536 131 H HN 0.117 nan 8.280 nan 0.000 0.529 132 L N 1.481 122.588 121.223 -0.193 0.000 2.380 132 L HA 0.193 4.534 4.340 0.001 0.000 0.273 132 L C -0.006 176.663 176.870 -0.335 0.000 1.138 132 L CA 0.211 54.862 54.840 -0.315 0.000 0.832 132 L CB 1.029 42.858 42.059 -0.384 0.000 1.124 132 L HN 0.127 nan 8.230 nan 0.000 0.454 133 T N 2.058 116.409 114.554 -0.338 0.000 2.824 133 T HA 0.484 4.835 4.350 0.001 0.000 0.282 133 T C -0.821 173.921 174.700 0.070 0.000 0.993 133 T CA -0.413 61.648 62.100 -0.066 0.000 0.967 133 T CB 0.846 69.767 68.868 0.088 0.000 0.960 133 T HN 0.123 nan 8.240 nan 0.000 0.441 134 Y N 1.161 121.695 120.300 0.389 0.000 2.387 134 Y HA 0.640 5.191 4.550 0.001 0.000 0.330 134 Y C 0.350 176.484 175.900 0.390 0.000 1.133 134 Y CA -1.185 57.153 58.100 0.396 0.000 1.152 134 Y CB 1.374 40.090 38.460 0.427 0.000 1.215 134 Y HN 0.728 nan 8.280 nan 0.000 0.466 135 A N 2.490 125.598 122.820 0.481 0.000 2.332 135 A HA 0.701 5.021 4.320 0.001 0.000 0.300 135 A C -1.505 176.239 177.584 0.267 0.000 1.153 135 A CA -0.671 51.566 52.037 0.333 0.000 0.764 135 A CB 0.319 19.387 19.000 0.113 0.000 1.174 135 A HN 0.511 nan 8.150 nan 0.000 0.467 136 V N 3.230 123.299 119.914 0.257 0.000 2.394 136 V HA 0.327 4.447 4.120 0.001 0.000 0.282 136 V C 0.357 176.641 176.094 0.317 0.000 1.031 136 V CA -0.643 61.764 62.300 0.178 0.000 0.881 136 V CB 1.277 33.113 31.823 0.022 0.000 0.982 136 V HN 0.922 nan 8.190 nan 0.000 0.451 137 N N 3.852 122.720 118.700 0.279 0.000 2.408 137 N HA 0.675 5.415 4.740 0.001 0.000 0.280 137 N C -1.428 174.285 175.510 0.338 0.000 1.002 137 N CA -0.585 52.623 53.050 0.263 0.000 0.907 137 N CB 1.280 39.716 38.487 -0.085 0.000 1.161 137 N HN 0.534 nan 8.380 nan 0.000 0.488 138 I N 2.952 123.783 120.570 0.435 0.000 2.646 138 I HA 0.591 4.762 4.170 0.001 0.000 0.299 138 I C -1.190 175.249 176.117 0.535 0.000 1.036 138 I CA -0.436 61.089 61.300 0.376 0.000 1.074 138 I CB 1.379 39.597 38.000 0.363 0.000 1.258 138 I HN 0.610 nan 8.210 nan 0.000 0.430 139 W N 3.217 124.629 121.300 0.186 0.000 3.419 139 W HA 0.620 5.281 4.660 0.000 0.000 0.298 139 W C -1.272 175.314 176.519 0.112 0.000 1.260 139 W CA -1.251 56.211 57.345 0.195 0.000 1.199 139 W CB 0.358 29.865 29.460 0.080 0.000 1.349 139 W HN 0.558 nan 8.180 nan 0.000 0.557 140 S N 1.561 117.364 115.700 0.172 0.000 2.481 140 S HA 0.019 4.489 4.470 0.001 0.000 0.282 140 S C 0.855 175.326 174.600 -0.216 0.000 1.243 140 S CA 0.481 58.429 58.200 -0.420 0.000 1.078 140 S CB 1.441 64.387 63.200 -0.423 0.000 0.916 140 S HN 0.797 nan 8.310 nan 0.000 0.495 141 E N 3.473 123.405 120.200 -0.447 0.000 2.086 141 E HA -0.261 4.089 4.350 0.001 0.000 0.200 141 E C 0.061 176.602 176.600 -0.098 0.000 1.012 141 E CA 1.296 57.546 56.400 -0.250 0.000 0.812 141 E CB -0.194 29.305 29.700 -0.335 0.000 0.743 141 E HN 0.817 nan 8.360 nan 0.000 0.453 142 N N 3.005 121.595 118.700 -0.183 0.000 2.814 142 N HA -0.007 4.733 4.740 0.001 0.000 0.304 142 N C -1.223 174.245 175.510 -0.071 0.000 1.211 142 N CA 0.725 53.702 53.050 -0.121 0.000 1.158 142 N CB -0.166 38.226 38.487 -0.158 0.000 1.458 142 N HN 0.123 nan 8.380 nan 0.000 0.519 143 D N -0.920 119.471 120.400 -0.014 0.000 4.280 143 D HA -0.092 4.548 4.640 0.001 0.000 0.225 143 D C -1.829 174.505 176.300 0.057 0.000 1.273 143 D CA -0.249 53.757 54.000 0.011 0.000 0.948 143 D CB -0.393 40.402 40.800 -0.008 0.000 0.545 143 D HN 0.240 nan 8.370 nan 0.000 0.247 144 P HA 0.055 nan 4.420 nan 0.000 0.273 144 P C 1.059 178.423 177.300 0.107 0.000 1.372 144 P CA 1.715 64.887 63.100 0.120 0.000 0.736 144 P CB -0.008 31.623 31.700 -0.115 0.000 1.539 145 A N -1.048 121.820 122.820 0.079 0.000 4.411 145 A HA -0.260 4.060 4.320 0.001 0.000 0.252 145 A C 0.655 178.429 177.584 0.317 0.000 0.659 145 A CA 2.133 54.272 52.037 0.169 0.000 1.147 145 A CB -2.974 16.073 19.000 0.078 0.000 1.142 145 A HN 0.621 nan 8.150 nan 0.000 0.682 146 D N -0.592 119.968 120.400 0.268 0.000 2.473 146 D HA 0.581 5.222 4.640 0.001 0.000 0.226 146 D C -0.241 176.262 176.300 0.337 0.000 1.089 146 D CA -0.045 54.074 54.000 0.198 0.000 0.883 146 D CB -0.107 40.775 40.800 0.137 0.000 1.029 146 D HN 0.716 nan 8.370 nan 0.000 0.517 147 F N 0.492 120.510 119.950 0.115 0.000 2.675 147 F HA 0.719 5.247 4.527 0.000 0.000 0.324 147 F C -0.972 174.896 175.800 0.113 0.000 1.106 147 F CA -1.261 56.838 58.000 0.165 0.000 0.970 147 F CB 1.351 40.419 39.000 0.114 0.000 1.385 147 F HN -0.037 nan 8.300 nan 0.000 0.489 148 R N 0.892 121.518 120.500 0.210 0.000 2.698 148 R HA 0.734 5.075 4.340 0.001 0.000 0.275 148 R C -1.876 174.582 176.300 0.265 0.000 1.001 148 R CA -0.929 55.194 56.100 0.039 0.000 0.896 148 R CB 2.891 33.193 30.300 0.003 0.000 1.218 148 R HN 0.747 nan 8.270 nan 0.000 0.462 149 I N 2.393 123.041 120.570 0.129 0.000 2.436 149 I HA 0.340 4.510 4.170 0.001 0.000 0.289 149 I C -1.266 174.926 176.117 0.125 0.000 1.010 149 I CA -0.722 60.722 61.300 0.241 0.000 1.098 149 I CB 1.441 39.588 38.000 0.246 0.000 1.266 149 I HN 0.435 nan 8.210 nan 0.000 0.434 150 Y N 4.538 124.944 120.300 0.177 0.000 2.328 150 Y HA 0.387 4.938 4.550 0.000 0.000 0.337 150 Y C 0.090 176.120 175.900 0.217 0.000 0.966 150 Y CA -0.967 57.234 58.100 0.169 0.000 1.136 150 Y CB 1.033 39.584 38.460 0.152 0.000 1.170 150 Y HN 0.438 nan 8.280 nan 0.000 0.470 151 N N 2.486 121.394 118.700 0.346 0.000 2.444 151 N HA 0.448 5.188 4.740 0.001 0.000 0.271 151 N C -1.002 174.725 175.510 0.361 0.000 1.069 151 N CA -0.265 53.002 53.050 0.361 0.000 0.965 151 N CB 1.710 40.387 38.487 0.317 0.000 1.092 151 N HN 0.280 nan 8.380 nan 0.000 0.476 152 V N 0.822 120.992 119.914 0.427 0.000 2.680 152 V HA 0.460 4.581 4.120 0.001 0.000 0.309 152 V C 0.755 177.104 176.094 0.425 0.000 1.052 152 V CA -0.932 61.624 62.300 0.426 0.000 0.908 152 V CB 1.829 33.989 31.823 0.563 0.000 1.001 152 V HN 0.783 nan 8.190 nan 0.000 0.431 153 T N 0.538 115.261 114.554 0.282 0.000 2.788 153 T HA 0.243 4.594 4.350 0.001 0.000 0.280 153 T C 1.185 176.005 174.700 0.200 0.000 0.984 153 T CA 0.414 62.641 62.100 0.212 0.000 0.972 153 T CB 0.536 69.469 68.868 0.110 0.000 1.039 153 T HN 0.751 nan 8.240 nan 0.000 0.530 154 Y N 0.661 120.986 120.300 0.043 0.000 2.151 154 Y HA -0.092 4.459 4.550 0.001 0.000 0.284 154 Y C 2.098 178.026 175.900 0.047 0.000 1.166 154 Y CA 1.242 59.337 58.100 -0.009 0.000 1.163 154 Y CB -1.309 37.065 38.460 -0.143 0.000 0.974 154 Y HN 0.442 nan 8.280 nan 0.000 0.511 155 L N 0.989 121.541 121.223 -1.118 0.000 1.991 155 L HA -0.189 4.152 4.340 0.001 0.000 0.221 155 L C 0.691 177.379 176.870 -0.304 0.000 1.079 155 L CA 2.432 56.810 54.840 -0.770 0.000 0.778 155 L CB -0.715 40.870 42.059 -0.791 0.000 0.893 155 L HN 0.599 nan 8.230 nan 0.000 0.437 156 E N 0.191 120.248 120.200 -0.238 0.000 2.220 156 E HA 0.309 4.659 4.350 0.001 0.000 0.256 156 E C -2.474 173.927 176.600 -0.332 0.000 0.881 156 E CA -2.405 53.856 56.400 -0.232 0.000 0.766 156 E CB 1.330 30.913 29.700 -0.196 0.000 1.187 156 E HN 0.052 nan 8.360 nan 0.000 0.419 157 P HA 0.142 nan 4.420 nan 0.000 0.231 157 P C -1.220 175.046 177.300 -1.723 0.000 1.811 157 P CA -0.094 62.221 63.100 -1.309 0.000 1.051 157 P CB -0.127 30.847 31.700 -1.210 0.000 1.951 158 S N 2.068 117.041 115.700 -1.211 0.000 2.588 158 S HA 0.740 5.210 4.470 0.001 0.000 0.269 158 S C -1.524 172.946 174.600 -0.216 0.000 1.157 158 S CA -0.874 56.893 58.200 -0.722 0.000 0.824 158 S CB 1.875 64.836 63.200 -0.398 0.000 1.126 158 S HN 0.185 nan 8.310 nan 0.000 0.464 159 L N 0.716 121.931 121.223 -0.013 0.000 2.580 159 L HA 0.610 4.950 4.340 0.001 0.000 0.266 159 L C -1.325 175.495 176.870 -0.083 0.000 0.955 159 L CA -0.286 54.571 54.840 0.029 0.000 0.886 159 L CB 1.806 43.941 42.059 0.126 0.000 1.263 159 L HN 0.857 nan 8.230 nan 0.000 0.406 160 R N 5.966 126.413 120.500 -0.089 0.000 2.207 160 R HA 0.705 5.045 4.340 0.001 0.000 0.334 160 R C -0.947 175.279 176.300 -0.124 0.000 1.013 160 R CA -0.394 55.642 56.100 -0.107 0.000 0.858 160 R CB 1.162 31.422 30.300 -0.066 0.000 1.094 160 R HN 0.594 nan 8.270 nan 0.000 0.457 161 I N 1.632 122.097 120.570 -0.176 0.000 2.474 161 I HA 0.348 4.519 4.170 0.001 0.000 0.294 161 I C 0.549 176.610 176.117 -0.092 0.000 1.005 161 I CA -0.345 60.864 61.300 -0.152 0.000 1.113 161 I CB 2.125 39.973 38.000 -0.254 0.000 1.289 161 I HN 0.713 nan 8.210 nan 0.000 0.436 162 A N 4.511 127.314 122.820 -0.028 0.000 2.050 162 A HA 0.674 4.995 4.320 0.001 0.000 0.214 162 A C 1.263 178.848 177.584 0.001 0.000 1.577 162 A CA 0.724 52.751 52.037 -0.017 0.000 0.752 162 A CB -0.728 18.273 19.000 0.001 0.000 1.220 162 A HN 0.907 nan 8.150 nan 0.000 0.543 170 I N 1.836 122.218 120.570 -0.313 0.000 3.156 170 I HA 0.505 4.675 4.170 0.001 0.000 0.306 170 I C 0.794 176.364 176.117 -0.911 0.000 1.048 170 I CA -0.648 60.323 61.300 -0.549 0.000 1.207 170 I CB 1.529 39.156 38.000 -0.623 0.000 1.456 170 I HN 0.189 nan 8.210 nan 0.000 0.616 171 S N 1.395 116.574 115.700 -0.869 0.000 2.482 171 S HA 0.633 5.103 4.470 0.001 0.000 0.303 171 S C -1.103 172.871 174.600 -1.044 0.000 1.091 171 S CA -0.677 57.048 58.200 -0.791 0.000 1.057 171 S CB 0.992 63.960 63.200 -0.386 0.000 1.031 171 S HN 0.370 nan 8.310 nan 0.000 0.485 172 Y N 0.777 120.425 120.300 -1.087 0.000 2.528 172 Y HA 0.649 5.199 4.550 0.001 0.000 0.335 172 Y C 0.894 176.001 175.900 -1.322 0.000 1.093 172 Y CA -1.088 56.275 58.100 -1.229 0.000 1.134 172 Y CB 1.636 39.213 38.460 -1.472 0.000 1.253 172 Y HN 0.555 nan 8.280 nan 0.000 0.478 173 R N 0.938 120.765 120.500 -1.122 0.000 2.803 173 R HA 0.905 5.245 4.340 0.001 0.000 0.276 173 R C -1.374 174.387 176.300 -0.899 0.000 0.978 173 R CA -1.235 54.199 56.100 -1.110 0.000 0.939 173 R CB 2.126 31.478 30.300 -1.580 0.000 1.179 173 R HN 0.755 nan 8.270 nan 0.000 0.472 174 A N 2.044 124.632 122.820 -0.386 0.000 2.449 174 A HA 0.745 5.065 4.320 0.001 0.000 0.302 174 A C -1.114 176.469 177.584 -0.001 0.000 1.048 174 A CA -0.893 51.115 52.037 -0.048 0.000 0.708 174 A CB 1.558 20.709 19.000 0.252 0.000 1.274 174 A HN 0.789 nan 8.150 nan 0.000 0.410 175 R N -0.035 120.508 120.500 0.072 0.000 2.836 175 R HA 0.870 5.211 4.340 0.001 0.000 0.269 175 R C -1.264 175.147 176.300 0.185 0.000 1.010 175 R CA -0.883 55.277 56.100 0.100 0.000 0.930 175 R CB 2.070 32.381 30.300 0.018 0.000 1.218 175 R HN 0.804 nan 8.270 nan 0.000 0.473 176 V N 1.028 121.101 119.914 0.265 0.000 2.808 176 V HA 0.713 4.833 4.120 0.001 0.000 0.308 176 V C -1.277 174.924 176.094 0.177 0.000 1.099 176 V CA -0.626 61.745 62.300 0.119 0.000 0.920 176 V CB 1.793 33.255 31.823 -0.603 0.000 1.014 176 V HN 0.882 nan 8.190 nan 0.000 0.425 177 R N 5.129 125.637 120.500 0.013 0.000 2.922 177 R HA 1.025 5.365 4.340 0.001 0.000 0.256 177 R C -1.000 175.456 176.300 0.261 0.000 1.138 177 R CA -0.470 55.573 56.100 -0.095 0.000 0.995 177 R CB 2.208 32.043 30.300 -0.776 0.000 1.226 177 R HN 1.160 nan 8.270 nan 0.000 0.481 178 A N 0.380 123.446 122.820 0.410 0.000 2.606 178 A HA 0.710 5.030 4.320 0.001 0.000 0.293 178 A C -1.956 175.888 177.584 0.435 0.000 1.082 178 A CA -0.737 51.587 52.037 0.478 0.000 0.685 178 A CB 1.586 20.738 19.000 0.252 0.000 1.284 178 A HN 0.820 nan 8.150 nan 0.000 0.408 179 W N -0.466 120.761 121.300 -0.122 0.000 3.038 179 W HA 0.806 5.467 4.660 0.001 0.000 0.347 179 W C -1.276 175.097 176.519 -0.243 0.000 1.219 179 W CA -0.959 56.198 57.345 -0.313 0.000 1.142 179 W CB 1.355 30.301 29.460 -0.857 0.000 1.484 179 W HN 1.522 nan 8.180 nan 0.000 0.586 180 A N 2.073 124.525 122.820 -0.613 0.000 2.545 180 A HA 0.251 4.571 4.320 0.001 0.000 0.300 180 A C 0.887 177.937 177.584 -0.891 0.000 1.252 180 A CA -0.371 51.251 52.037 -0.690 0.000 0.753 180 A CB 1.161 19.974 19.000 -0.311 0.000 1.144 180 A HN 0.782 nan 8.150 nan 0.000 0.457 181 Q N 2.498 121.426 119.800 -1.453 0.000 2.096 181 Q HA -0.286 4.055 4.340 0.001 0.000 0.208 181 Q C 1.890 177.600 176.000 -0.484 0.000 0.993 181 Q CA 2.602 57.718 55.803 -1.146 0.000 0.862 181 Q CB -0.126 28.136 28.738 -0.794 0.000 0.915 181 Q HN 0.947 nan 8.270 nan 0.000 0.416 182 A N -0.443 122.147 122.820 -0.383 0.000 1.978 182 A HA -0.174 4.146 4.320 0.001 0.000 0.220 182 A C 1.268 178.540 177.584 -0.520 0.000 1.170 182 A CA 1.328 53.127 52.037 -0.397 0.000 0.636 182 A CB -0.640 18.077 19.000 -0.473 0.000 0.810 182 A HN 0.607 nan 8.150 nan 0.000 0.448 183 Y N -0.952 119.093 120.300 -0.425 0.000 2.468 183 Y HA 0.177 4.727 4.550 0.000 0.000 0.268 183 Y C 0.859 176.595 175.900 -0.273 0.000 1.177 183 Y CA -0.115 57.758 58.100 -0.377 0.000 1.265 183 Y CB 0.086 38.280 38.460 -0.444 0.000 1.103 183 Y HN 0.384 nan 8.280 nan 0.000 0.522 184 N N 1.496 120.116 118.700 -0.135 0.000 2.714 184 N HA -0.174 4.567 4.740 0.001 0.000 0.253 184 N C -0.133 175.402 175.510 0.041 0.000 1.024 184 N CA 1.237 54.274 53.050 -0.023 0.000 0.726 184 N CB -0.757 37.694 38.487 -0.060 0.000 0.908 184 N HN 0.481 nan 8.380 nan 0.000 0.542 185 T N -3.038 111.562 114.554 0.078 0.000 2.847 185 T HA 0.606 4.957 4.350 0.001 0.000 0.279 185 T C 1.103 175.897 174.700 0.157 0.000 0.984 185 T CA 0.026 62.184 62.100 0.095 0.000 0.988 185 T CB 1.434 70.328 68.868 0.042 0.000 1.040 185 T HN 0.256 nan 8.240 nan 0.000 0.528 186 T N -1.281 113.324 114.554 0.084 0.000 2.810 186 T HA 0.401 4.751 4.350 0.001 0.000 0.277 186 T C -0.241 174.487 174.700 0.046 0.000 0.973 186 T CA -1.005 61.116 62.100 0.034 0.000 0.949 186 T CB 0.191 69.108 68.868 0.082 0.000 1.075 186 T HN 0.750 nan 8.240 nan 0.000 0.537 187 W N 1.349 122.647 121.300 -0.003 0.000 2.184 187 W HA 0.441 5.102 4.660 0.001 0.000 0.338 187 W C 1.294 177.789 176.519 -0.040 0.000 1.257 187 W CA -0.577 56.744 57.345 -0.040 0.000 1.243 187 W CB 0.704 30.035 29.460 -0.215 0.000 1.122 187 W HN 0.934 nan 8.180 nan 0.000 0.585 188 S N 1.255 117.127 115.700 0.286 0.000 2.634 188 S HA 0.236 4.706 4.470 0.001 0.000 0.261 188 S C 0.148 174.753 174.600 0.008 0.000 1.271 188 S CA -0.873 57.416 58.200 0.148 0.000 0.985 188 S CB 0.786 64.086 63.200 0.167 0.000 0.968 188 S HN 0.457 nan 8.310 nan 0.000 0.568 189 E N -0.201 120.005 120.200 0.010 0.000 2.392 189 E HA 0.150 4.500 4.350 0.001 0.000 0.256 189 E C -0.655 175.916 176.600 -0.048 0.000 1.145 189 E CA -0.077 56.311 56.400 -0.019 0.000 0.929 189 E CB 0.329 30.065 29.700 0.059 0.000 0.998 189 E HN 0.714 nan 8.360 nan 0.000 0.442 190 W N 0.861 122.178 121.300 0.029 0.000 2.184 190 W HA 0.048 4.709 4.660 0.001 0.000 0.338 190 W C 1.183 177.720 176.519 0.031 0.000 1.257 190 W CA -0.320 57.034 57.345 0.014 0.000 1.243 190 W CB 0.492 29.945 29.460 -0.012 0.000 1.122 190 W HN 0.320 nan 8.180 nan 0.000 0.585 191 S N 2.171 118.059 115.700 0.313 0.000 2.624 191 S HA 0.451 4.921 4.470 0.001 0.000 0.263 191 S C -2.350 172.358 174.600 0.179 0.000 1.287 191 S CA -1.334 56.979 58.200 0.189 0.000 0.990 191 S CB 0.536 63.814 63.200 0.130 0.000 0.950 191 S HN 0.164 nan 8.310 nan 0.000 0.561 192 P HA 0.193 nan 4.420 nan 0.000 0.269 192 P C -0.434 176.923 177.300 0.095 0.000 1.209 192 P CA -0.245 62.916 63.100 0.101 0.000 0.776 192 P CB 0.489 32.236 31.700 0.078 0.000 0.876 193 S N 0.715 116.463 115.700 0.081 0.000 2.616 193 S HA 0.606 5.077 4.470 0.001 0.000 0.277 193 S C -0.012 174.600 174.600 0.020 0.000 1.234 193 S CA -0.386 57.845 58.200 0.052 0.000 1.028 193 S CB 1.178 64.419 63.200 0.069 0.000 0.988 193 S HN 0.444 nan 8.310 nan 0.000 0.522 194 T N 0.311 114.871 114.554 0.011 0.000 2.883 194 T HA 0.749 5.100 4.350 0.001 0.000 0.284 194 T C -1.370 173.334 174.700 0.007 0.000 1.041 194 T CA -0.833 61.290 62.100 0.038 0.000 1.007 194 T CB 1.019 69.946 68.868 0.097 0.000 1.220 194 T HN 1.001 nan 8.240 nan 0.000 0.552 195 K N -0.054 120.387 120.400 0.069 0.000 2.555 195 K HA 0.659 4.979 4.320 0.001 0.000 0.279 195 K C -1.909 174.816 176.600 0.208 0.000 0.986 195 K CA -1.118 55.172 56.287 0.005 0.000 0.880 195 K CB 1.556 33.945 32.500 -0.185 0.000 1.474 195 K HN 0.768 nan 8.250 nan 0.000 0.433 196 W N -0.349 120.935 121.300 -0.027 0.000 3.025 196 W HA 0.567 5.227 4.660 0.001 0.000 0.343 196 W C -1.293 175.260 176.519 0.057 0.000 1.246 196 W CA -0.997 56.364 57.345 0.026 0.000 1.178 196 W CB 0.501 29.977 29.460 0.027 0.000 1.463 196 W HN 0.834 nan 8.180 nan 0.000 0.578 197 H N 0.000 119.153 119.070 0.138 0.000 2.539 197 H HA 0.000 4.556 4.556 0.001 0.000 0.296 197 H CA 0.000 56.068 56.048 0.033 0.000 1.023 197 H CB 0.000 29.775 29.762 0.022 0.000 1.292 197 H HN 0.000 nan 8.280 nan 0.000 0.496