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 1ewc_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLHDKSELTD LALANAYGQY NHPFIKENIK SDEISGEKDL IFRNQGDSGN DATA SEQUENCE DLRVKFATAD LAQKFKNKNV DIYGASFYYK cEKISENISE cLYGGTTLNS DATA SEQUENCE EKLAQERVIG ANVWVDGIQK ETELIRTNKK NVTLQELDIK IRKILSDKYK DATA SEQUENCE IYYKDSEISK GLIEFDMKTP RDYSFDIYDL GGENDYEIDK IYEDNKTLKS DATA SEQUENCE DDISHIDVNL YTKK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.278 176.300 -0.037 0.000 2.045 2 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 2 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 3 L N 2.974 124.194 121.223 -0.005 0.000 2.462 3 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 3 L C 0.564 177.483 176.870 0.083 0.000 1.166 3 L CA -0.011 54.885 54.840 0.093 0.000 0.880 3 L CB 0.579 42.689 42.059 0.085 0.000 1.142 3 L HN 0.307 nan 8.230 nan 0.000 0.473 4 H N 2.216 121.355 119.070 0.116 0.000 2.690 4 H HA 0.060 4.616 4.556 0.000 0.000 0.365 4 H C -0.580 174.842 175.328 0.157 0.000 1.142 4 H CA -0.047 56.076 56.048 0.124 0.000 1.417 4 H CB 1.314 31.164 29.762 0.147 0.000 1.446 4 H HN 0.566 nan 8.280 nan 0.000 0.599 5 D N 1.322 121.818 120.400 0.160 0.000 2.163 5 D HA 0.010 4.650 4.640 -0.000 0.000 0.248 5 D C 0.967 177.203 176.300 -0.107 0.000 1.035 5 D CA -0.465 53.554 54.000 0.032 0.000 0.872 5 D CB 1.703 42.497 40.800 -0.009 0.000 1.183 5 D HN 0.521 nan 8.370 nan 0.000 0.445 6 K N 1.163 121.269 120.400 -0.491 0.000 2.211 6 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 6 K C 1.653 178.113 176.600 -0.232 0.000 1.047 6 K CA 1.498 57.346 56.287 -0.732 0.000 0.935 6 K CB 0.039 31.922 32.500 -1.028 0.000 0.728 6 K HN 0.384 nan 8.250 nan 0.000 0.452 7 S N -0.002 115.615 115.700 -0.139 0.000 2.507 7 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 7 S C 1.272 175.865 174.600 -0.013 0.000 0.988 7 S CA 0.903 59.070 58.200 -0.054 0.000 0.944 7 S CB -0.091 63.087 63.200 -0.038 0.000 0.762 7 S HN 0.395 nan 8.310 nan 0.000 0.526 8 E N 0.495 120.699 120.200 0.006 0.000 2.371 8 E HA 0.190 4.540 4.350 -0.000 0.000 0.194 8 E C -0.020 176.614 176.600 0.056 0.000 1.012 8 E CA 0.133 56.562 56.400 0.048 0.000 0.860 8 E CB -0.032 29.730 29.700 0.104 0.000 0.811 8 E HN 0.579 nan 8.360 nan 0.000 0.502 9 L N 1.698 122.954 121.223 0.055 0.000 2.350 9 L HA 0.189 4.529 4.340 -0.000 0.000 0.275 9 L C 0.862 177.764 176.870 0.053 0.000 1.099 9 L CA -0.784 54.099 54.840 0.071 0.000 0.808 9 L CB 0.987 43.120 42.059 0.122 0.000 1.149 9 L HN 0.024 nan 8.230 nan 0.000 0.442 10 T N -2.740 111.841 114.554 0.045 0.000 2.766 10 T HA 0.065 4.415 4.350 -0.000 0.000 0.295 10 T C 0.654 175.379 174.700 0.043 0.000 1.024 10 T CA -0.662 61.459 62.100 0.034 0.000 1.018 10 T CB 1.009 69.891 68.868 0.023 0.000 1.002 10 T HN 0.503 nan 8.240 nan 0.000 0.532 11 D N -0.145 120.275 120.400 0.033 0.000 2.144 11 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 11 D C 1.914 178.239 176.300 0.041 0.000 0.984 11 D CA 0.665 54.687 54.000 0.038 0.000 0.834 11 D CB -0.416 40.396 40.800 0.020 0.000 0.955 11 D HN 0.428 nan 8.370 nan 0.000 0.465 12 L N 0.887 122.125 121.223 0.024 0.000 2.012 12 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 12 L C 2.049 178.932 176.870 0.022 0.000 1.073 12 L CA 1.970 56.819 54.840 0.015 0.000 0.748 12 L CB -0.937 41.118 42.059 -0.006 0.000 0.891 12 L HN -0.004 nan 8.230 nan 0.000 0.431 13 A N -0.456 122.378 122.820 0.023 0.000 1.883 13 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 13 A C 2.180 179.785 177.584 0.034 0.000 1.186 13 A CA 1.902 53.949 52.037 0.016 0.000 0.624 13 A CB -0.824 18.194 19.000 0.030 0.000 0.822 13 A HN 0.458 nan 8.150 nan 0.000 0.444 14 L N -0.792 120.487 121.223 0.093 0.000 2.027 14 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 14 L C 3.065 180.035 176.870 0.167 0.000 1.074 14 L CA 2.008 56.949 54.840 0.168 0.000 0.745 14 L CB -1.732 40.459 42.059 0.221 0.000 0.898 14 L HN 0.472 nan 8.230 nan 0.000 0.433 15 A N 0.106 123.006 122.820 0.133 0.000 1.902 15 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 15 A C 2.090 179.769 177.584 0.158 0.000 1.181 15 A CA 1.681 53.813 52.037 0.157 0.000 0.623 15 A CB -0.482 18.577 19.000 0.098 0.000 0.818 15 A HN 0.437 nan 8.150 nan 0.000 0.443 16 N N 0.468 119.210 118.700 0.071 0.000 2.084 16 N HA -0.101 4.639 4.740 -0.000 0.000 0.190 16 N C 1.956 177.434 175.510 -0.054 0.000 1.030 16 N CA 1.629 54.693 53.050 0.024 0.000 0.849 16 N CB -0.651 37.827 38.487 -0.015 0.000 1.012 16 N HN 0.454 nan 8.380 nan 0.000 0.423 17 A N 0.533 123.267 122.820 -0.142 0.000 1.858 17 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 17 A C 2.194 179.657 177.584 -0.202 0.000 1.190 17 A CA 1.372 53.191 52.037 -0.362 0.000 0.617 17 A CB -1.239 17.253 19.000 -0.847 0.000 0.827 17 A HN 0.424 nan 8.150 nan 0.000 0.443 18 Y N 0.872 121.112 120.300 -0.100 0.000 2.114 18 Y HA -0.179 4.371 4.550 -0.000 0.000 0.282 18 Y C 2.457 178.411 175.900 0.091 0.000 1.165 18 Y CA 1.806 59.993 58.100 0.146 0.000 1.148 18 Y CB -0.776 37.825 38.460 0.236 0.000 0.972 18 Y HN 0.233 nan 8.280 nan 0.000 0.504 19 G N -0.257 108.643 108.800 0.167 0.000 2.446 19 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 19 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 19 G C 1.417 176.320 174.900 0.004 0.000 1.168 19 G CA 1.048 46.238 45.100 0.151 0.000 0.771 19 G HN 0.655 nan 8.290 nan 0.000 0.551 20 Q N -1.208 118.519 119.800 -0.122 0.000 2.187 20 Q HA 0.036 4.376 4.340 -0.000 0.000 0.199 20 Q C 2.030 177.853 176.000 -0.295 0.000 0.957 20 Q CA 0.886 56.561 55.803 -0.213 0.000 0.857 20 Q CB -0.446 28.104 28.738 -0.313 0.000 0.929 20 Q HN 0.607 nan 8.270 nan 0.000 0.453 21 Y N 0.779 121.016 120.300 -0.106 0.000 2.544 21 Y HA 0.114 4.664 4.550 -0.000 0.000 0.286 21 Y C 1.707 177.483 175.900 -0.208 0.000 1.141 21 Y CA 0.224 58.267 58.100 -0.096 0.000 1.299 21 Y CB 0.330 38.784 38.460 -0.010 0.000 1.030 21 Y HN 0.264 nan 8.280 nan 0.000 0.543 22 N N -0.981 117.536 118.700 -0.305 0.000 2.322 22 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 22 N C -0.492 174.588 175.510 -0.716 0.000 1.088 22 N CA 0.516 53.213 53.050 -0.588 0.000 0.885 22 N CB 0.293 38.183 38.487 -0.995 0.000 1.013 22 N HN 0.440 nan 8.380 nan 0.000 0.472 23 H N 0.352 119.377 119.070 -0.074 0.000 2.439 23 H HA 0.244 4.800 4.556 -0.000 0.000 0.228 23 H C -2.374 172.913 175.328 -0.069 0.000 1.423 23 H CA -1.254 54.761 56.048 -0.054 0.000 1.386 23 H CB 0.953 30.705 29.762 -0.017 0.000 1.641 23 H HN 0.124 nan 8.280 nan 0.000 0.508 24 P HA -0.032 nan 4.420 nan 0.000 0.274 24 P C -0.363 176.832 177.300 -0.175 0.000 1.231 24 P CA -0.343 62.690 63.100 -0.111 0.000 0.790 24 P CB 1.251 32.853 31.700 -0.162 0.000 0.951 25 F N 3.283 123.068 119.950 -0.275 0.000 2.421 25 F HA 0.394 4.921 4.527 -0.000 0.000 0.358 25 F C -0.197 175.361 175.800 -0.403 0.000 1.115 25 F CA -0.423 57.408 58.000 -0.281 0.000 1.160 25 F CB -0.038 38.812 39.000 -0.251 0.000 1.123 25 F HN 0.093 nan 8.300 nan 0.000 0.508 26 I N 6.795 126.764 120.570 -1.000 0.000 2.410 26 I HA 0.508 4.678 4.170 -0.000 0.000 0.286 26 I C -0.530 175.111 176.117 -0.794 0.000 1.009 26 I CA -0.542 60.265 61.300 -0.823 0.000 1.111 26 I CB 1.204 38.792 38.000 -0.686 0.000 1.262 26 I HN 0.620 nan 8.210 nan 0.000 0.443 27 K N 4.355 124.407 120.400 -0.579 0.000 2.482 27 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 27 K C -1.177 175.310 176.600 -0.188 0.000 0.936 27 K CA -0.794 55.260 56.287 -0.389 0.000 0.791 27 K CB 2.285 34.588 32.500 -0.327 0.000 1.213 27 K HN 0.655 nan 8.250 nan 0.000 0.428 28 E N 0.997 121.120 120.200 -0.128 0.000 2.195 28 E HA 0.405 4.755 4.350 -0.000 0.000 0.271 28 E C -0.250 176.330 176.600 -0.033 0.000 0.923 28 E CA -0.303 56.058 56.400 -0.064 0.000 0.790 28 E CB 0.928 30.600 29.700 -0.047 0.000 1.155 28 E HN 0.783 nan 8.360 nan 0.000 0.402 29 N N 3.018 121.714 118.700 -0.006 0.000 2.681 29 N HA -0.184 4.556 4.740 -0.000 0.000 0.259 29 N C -0.884 174.654 175.510 0.046 0.000 1.066 29 N CA 0.483 53.548 53.050 0.025 0.000 0.717 29 N CB -0.935 37.565 38.487 0.021 0.000 0.885 29 N HN 0.473 nan 8.380 nan 0.000 0.547 30 I N -2.372 118.238 120.570 0.066 0.000 2.846 30 I HA 0.645 4.815 4.170 -0.000 0.000 0.307 30 I C -0.490 175.804 176.117 0.295 0.000 1.053 30 I CA -0.987 60.401 61.300 0.147 0.000 1.050 30 I CB 2.155 40.213 38.000 0.097 0.000 1.239 30 I HN 0.039 nan 8.210 nan 0.000 0.439 31 K N 2.040 122.654 120.400 0.356 0.000 2.464 31 K HA 0.613 4.933 4.320 -0.000 0.000 0.253 31 K C -1.475 175.188 176.600 0.105 0.000 0.933 31 K CA -0.459 56.007 56.287 0.297 0.000 0.801 31 K CB 2.219 34.806 32.500 0.145 0.000 1.271 31 K HN 0.836 nan 8.250 nan 0.000 0.430 32 S N 1.982 117.584 115.700 -0.162 0.000 2.557 32 S HA 0.298 4.768 4.470 -0.000 0.000 0.291 32 S C -1.125 173.335 174.600 -0.233 0.000 1.116 32 S CA -0.570 57.328 58.200 -0.503 0.000 0.992 32 S CB 1.525 63.883 63.200 -1.404 0.000 1.028 32 S HN 0.717 nan 8.310 nan 0.000 0.484 33 D N 2.679 122.977 120.400 -0.169 0.000 2.593 33 D HA 0.236 4.876 4.640 -0.000 0.000 0.241 33 D C -0.310 175.930 176.300 -0.099 0.000 1.257 33 D CA 0.042 53.986 54.000 -0.094 0.000 0.828 33 D CB 0.396 41.162 40.800 -0.057 0.000 1.049 33 D HN 0.698 nan 8.370 nan 0.000 0.490 34 E N 0.961 121.071 120.200 -0.149 0.000 2.220 34 E HA 0.247 4.597 4.350 -0.000 0.000 0.256 34 E C -0.764 175.775 176.600 -0.102 0.000 0.881 34 E CA -0.588 55.742 56.400 -0.117 0.000 0.766 34 E CB 0.884 30.510 29.700 -0.124 0.000 1.187 34 E HN 0.008 nan 8.360 nan 0.000 0.419 35 I N 2.647 123.186 120.570 -0.051 0.000 2.488 35 I HA 0.258 4.428 4.170 -0.000 0.000 0.299 35 I C 0.140 176.249 176.117 -0.013 0.000 0.984 35 I CA -0.411 60.880 61.300 -0.015 0.000 1.250 35 I CB 1.697 39.698 38.000 0.003 0.000 1.389 35 I HN 0.439 nan 8.210 nan 0.000 0.488 36 S N 3.107 118.809 115.700 0.003 0.000 2.526 36 S HA 0.751 5.221 4.470 -0.000 0.000 0.293 36 S C 0.090 174.699 174.600 0.015 0.000 1.092 36 S CA 0.383 58.581 58.200 -0.003 0.000 0.980 36 S CB 1.497 64.686 63.200 -0.018 0.000 1.048 36 S HN 1.134 nan 8.310 nan 0.000 0.483 37 G N 3.892 112.698 108.800 0.010 0.000 2.564 37 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.273 37 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.273 37 G C 0.114 175.032 174.900 0.030 0.000 1.242 37 G CA 0.709 45.822 45.100 0.021 0.000 0.951 37 G HN 0.765 nan 8.290 nan 0.000 0.564 38 E N 0.354 120.581 120.200 0.045 0.000 2.539 38 E HA 0.153 4.503 4.350 -0.000 0.000 0.215 38 E C 1.171 177.816 176.600 0.075 0.000 0.965 38 E CA 0.658 57.086 56.400 0.046 0.000 1.019 38 E CB 0.400 30.123 29.700 0.038 0.000 1.059 38 E HN 0.596 nan 8.360 nan 0.000 0.496 39 K N 0.620 121.086 120.400 0.110 0.000 2.706 39 K HA 0.288 4.608 4.320 -0.000 0.000 0.203 39 K C -0.764 176.001 176.600 0.274 0.000 1.102 39 K CA -0.298 56.103 56.287 0.190 0.000 1.058 39 K CB 0.669 33.288 32.500 0.199 0.000 0.779 39 K HN -0.185 nan 8.250 nan 0.000 0.483 40 D N 1.464 121.978 120.400 0.190 0.000 2.646 40 D HA 0.404 5.044 4.640 -0.000 0.000 0.245 40 D C -0.786 175.605 176.300 0.151 0.000 1.099 40 D CA -0.403 53.692 54.000 0.158 0.000 0.849 40 D CB 2.082 42.904 40.800 0.038 0.000 1.448 40 D HN 0.052 nan 8.370 nan 0.000 0.489 41 L N 1.912 123.255 121.223 0.201 0.000 2.325 41 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 41 L C -0.477 176.382 176.870 -0.018 0.000 1.023 41 L CA -0.910 53.986 54.840 0.093 0.000 0.811 41 L CB 1.394 43.591 42.059 0.229 0.000 1.249 41 L HN 0.175 nan 8.230 nan 0.000 0.431 42 I N 2.670 123.111 120.570 -0.215 0.000 2.404 42 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 42 I C -0.730 175.153 176.117 -0.389 0.000 0.992 42 I CA -0.237 60.959 61.300 -0.173 0.000 1.149 42 I CB 1.352 39.282 38.000 -0.117 0.000 1.315 42 I HN 0.363 nan 8.210 nan 0.000 0.446 43 F N 4.884 124.802 119.950 -0.054 0.000 2.453 43 F HA 0.426 4.953 4.527 -0.000 0.000 0.358 43 F C 0.842 176.616 175.800 -0.042 0.000 1.129 43 F CA -0.746 57.233 58.000 -0.035 0.000 1.200 43 F CB 0.443 39.423 39.000 -0.033 0.000 1.431 43 F HN 0.251 nan 8.300 nan 0.000 0.503 44 R N 2.564 123.099 120.500 0.059 0.000 2.537 44 R HA -0.019 4.321 4.340 -0.000 0.000 0.281 44 R C 0.624 176.958 176.300 0.056 0.000 0.988 44 R CA 0.345 56.466 56.100 0.035 0.000 1.077 44 R CB 0.018 30.320 30.300 0.004 0.000 0.932 44 R HN 0.608 nan 8.270 nan 0.000 0.409 45 N N 1.299 120.024 118.700 0.041 0.000 2.815 45 N HA -0.252 4.488 4.740 -0.000 0.000 0.247 45 N C 0.552 176.101 175.510 0.066 0.000 1.030 45 N CA 1.329 54.405 53.050 0.044 0.000 0.881 45 N CB -0.594 37.915 38.487 0.037 0.000 1.134 45 N HN 0.620 nan 8.380 nan 0.000 0.582 46 Q N 0.525 120.379 119.800 0.090 0.000 2.425 46 Q HA 0.247 4.587 4.340 -0.000 0.000 0.204 46 Q C 1.349 177.434 176.000 0.141 0.000 0.933 46 Q CA 0.809 56.685 55.803 0.121 0.000 0.939 46 Q CB 0.244 29.085 28.738 0.173 0.000 1.044 46 Q HN 0.494 nan 8.270 nan 0.000 0.513 47 G N -0.572 108.255 108.800 0.045 0.000 2.535 47 G HA2 0.095 4.055 3.960 -0.000 0.000 0.282 47 G HA3 0.095 4.055 3.960 -0.000 0.000 0.282 47 G C -0.538 174.462 174.900 0.168 0.000 1.350 47 G CA -0.647 44.458 45.100 0.009 0.000 1.039 47 G HN 0.086 nan 8.290 nan 0.000 0.509 48 D N -0.468 120.048 120.400 0.194 0.000 2.399 48 D HA 0.209 4.849 4.640 -0.000 0.000 0.241 48 D C 0.823 177.192 176.300 0.115 0.000 1.133 48 D CA 0.657 54.761 54.000 0.174 0.000 0.890 48 D CB 1.058 41.974 40.800 0.194 0.000 1.201 48 D HN 0.306 nan 8.370 nan 0.000 0.432 49 S N 0.662 116.406 115.700 0.073 0.000 3.473 49 S HA -0.193 4.277 4.470 -0.000 0.000 0.339 49 S C 1.297 175.919 174.600 0.038 0.000 1.148 49 S CA 1.004 59.228 58.200 0.041 0.000 0.969 49 S CB -1.449 61.766 63.200 0.024 0.000 0.936 49 S HN 0.964 nan 8.310 nan 0.000 0.530 50 G N 0.264 109.093 108.800 0.048 0.000 2.189 50 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 50 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 50 G C 0.039 174.961 174.900 0.037 0.000 0.975 50 G CA 0.348 45.472 45.100 0.040 0.000 0.644 50 G HN 0.655 nan 8.290 nan 0.000 0.537 51 N N 1.533 120.262 118.700 0.049 0.000 2.307 51 N HA 0.190 4.930 4.740 -0.000 0.000 0.230 51 N C 0.278 175.799 175.510 0.019 0.000 1.297 51 N CA 0.322 53.401 53.050 0.049 0.000 0.884 51 N CB 0.328 38.887 38.487 0.121 0.000 1.115 51 N HN 0.301 nan 8.380 nan 0.000 0.436 52 D N 0.328 120.728 120.400 -0.000 0.000 2.377 52 D HA 0.266 4.906 4.640 -0.000 0.000 0.245 52 D C -0.074 176.174 176.300 -0.086 0.000 1.196 52 D CA -0.086 53.901 54.000 -0.021 0.000 0.962 52 D CB 0.767 41.553 40.800 -0.023 0.000 1.127 52 D HN 0.212 nan 8.370 nan 0.000 0.471 53 L N 0.650 121.827 121.223 -0.076 0.000 2.381 53 L HA 0.377 4.717 4.340 -0.000 0.000 0.274 53 L C -0.807 176.013 176.870 -0.084 0.000 0.988 53 L CA -0.508 54.217 54.840 -0.193 0.000 0.824 53 L CB 1.374 43.271 42.059 -0.270 0.000 1.263 53 L HN 0.266 nan 8.230 nan 0.000 0.410 54 R N 5.145 125.515 120.500 -0.216 0.000 2.337 54 R HA 0.641 4.981 4.340 -0.000 0.000 0.319 54 R C -1.538 174.607 176.300 -0.259 0.000 0.954 54 R CA -0.634 55.367 56.100 -0.164 0.000 0.840 54 R CB 1.341 31.518 30.300 -0.204 0.000 1.164 54 R HN 0.587 nan 8.270 nan 0.000 0.472 55 V N 1.827 121.660 119.914 -0.136 0.000 2.364 55 V HA 0.473 4.593 4.120 -0.000 0.000 0.272 55 V C -0.433 175.437 176.094 -0.373 0.000 1.036 55 V CA -0.806 61.311 62.300 -0.305 0.000 0.880 55 V CB 0.968 32.647 31.823 -0.239 0.000 0.991 55 V HN 0.644 nan 8.190 nan 0.000 0.460 56 K N 5.156 125.284 120.400 -0.454 0.000 2.201 56 K HA 0.659 4.979 4.320 -0.000 0.000 0.278 56 K C -1.153 175.277 176.600 -0.283 0.000 1.027 56 K CA -0.112 56.010 56.287 -0.275 0.000 0.909 56 K CB 1.391 33.729 32.500 -0.270 0.000 1.062 56 K HN 0.658 nan 8.250 nan 0.000 0.465 57 F N -0.165 119.890 119.950 0.174 0.000 2.575 57 F HA 0.346 4.873 4.527 -0.000 0.000 0.330 57 F C 1.247 177.159 175.800 0.186 0.000 1.056 57 F CA -0.823 57.296 58.000 0.198 0.000 0.964 57 F CB 1.470 40.580 39.000 0.183 0.000 1.258 57 F HN 0.582 nan 8.300 nan 0.000 0.484 58 A N -0.077 122.968 122.820 0.376 0.000 1.968 58 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 58 A C 0.771 178.470 177.584 0.192 0.000 1.169 58 A CA 1.644 53.820 52.037 0.233 0.000 0.638 58 A CB -0.763 18.343 19.000 0.178 0.000 0.812 58 A HN 0.722 nan 8.150 nan 0.000 0.446 59 T N -6.054 108.623 114.554 0.204 0.000 2.883 59 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 59 T C 0.739 175.503 174.700 0.108 0.000 1.117 59 T CA -0.095 62.081 62.100 0.127 0.000 1.006 59 T CB 1.563 70.479 68.868 0.080 0.000 1.191 59 T HN 0.497 nan 8.240 nan 0.000 0.508 60 A N 0.491 123.351 122.820 0.066 0.000 2.015 60 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 60 A C 1.927 179.501 177.584 -0.017 0.000 1.163 60 A CA 1.821 53.881 52.037 0.038 0.000 0.646 60 A CB -1.079 17.937 19.000 0.027 0.000 0.806 60 A HN 0.963 nan 8.150 nan 0.000 0.448 61 D N 0.351 120.739 120.400 -0.021 0.000 2.116 61 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 61 D C 1.796 178.013 176.300 -0.137 0.000 0.998 61 D CA 1.473 55.435 54.000 -0.063 0.000 0.836 61 D CB -0.254 40.524 40.800 -0.037 0.000 0.951 61 D HN 0.446 nan 8.370 nan 0.000 0.449 62 L N -0.003 121.137 121.223 -0.138 0.000 2.044 62 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 62 L C 2.729 179.270 176.870 -0.548 0.000 1.075 62 L CA 1.065 55.716 54.840 -0.315 0.000 0.747 62 L CB -0.527 41.417 42.059 -0.190 0.000 0.903 62 L HN 0.030 nan 8.230 nan 0.000 0.435 63 A N -0.671 121.921 122.820 -0.381 0.000 1.883 63 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 63 A C 2.236 179.746 177.584 -0.124 0.000 1.186 63 A CA 1.449 53.361 52.037 -0.208 0.000 0.624 63 A CB -0.455 18.599 19.000 0.090 0.000 0.822 63 A HN 0.392 nan 8.150 nan 0.000 0.444 64 Q N -0.294 119.431 119.800 -0.125 0.000 2.061 64 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 64 Q C 2.088 177.983 176.000 -0.175 0.000 0.984 64 Q CA 1.887 57.624 55.803 -0.110 0.000 0.846 64 Q CB -0.492 28.189 28.738 -0.095 0.000 0.902 64 Q HN 0.817 nan 8.270 nan 0.000 0.421 65 K N -0.177 120.033 120.400 -0.317 0.000 2.113 65 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 65 K C 1.481 177.750 176.600 -0.551 0.000 1.047 65 K CA 1.347 57.329 56.287 -0.508 0.000 0.928 65 K CB -0.076 31.949 32.500 -0.792 0.000 0.716 65 K HN 0.149 nan 8.250 nan 0.000 0.446 66 F N 0.742 120.615 119.950 -0.128 0.000 2.721 66 F HA 0.196 4.722 4.527 -0.000 0.000 0.301 66 F C 0.642 176.444 175.800 0.004 0.000 1.096 66 F CA -0.508 57.471 58.000 -0.035 0.000 1.308 66 F CB 0.295 39.299 39.000 0.006 0.000 1.086 66 F HN -0.172 nan 8.300 nan 0.000 0.587 67 K N 2.121 122.574 120.400 0.088 0.000 2.484 67 K HA -0.144 4.176 4.320 -0.000 0.000 0.280 67 K C 0.720 177.342 176.600 0.036 0.000 1.013 67 K CA 0.500 56.812 56.287 0.042 0.000 1.029 67 K CB -0.135 32.361 32.500 -0.006 0.000 0.902 67 K HN 0.320 nan 8.250 nan 0.000 0.481 68 N N 2.126 120.842 118.700 0.027 0.000 2.714 68 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 68 N C -1.203 174.345 175.510 0.063 0.000 1.117 68 N CA 0.698 53.765 53.050 0.028 0.000 0.719 68 N CB -0.108 38.383 38.487 0.007 0.000 1.081 68 N HN 0.462 nan 8.380 nan 0.000 0.557 69 K N 0.852 121.323 120.400 0.117 0.000 2.203 69 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 69 K C -0.317 176.386 176.600 0.171 0.000 0.944 69 K CA -0.615 55.756 56.287 0.140 0.000 0.829 69 K CB 0.810 33.423 32.500 0.187 0.000 1.125 69 K HN 0.106 nan 8.250 nan 0.000 0.430 70 N N 1.970 120.752 118.700 0.136 0.000 2.405 70 N HA 0.091 4.831 4.740 -0.000 0.000 0.260 70 N C -0.013 175.581 175.510 0.141 0.000 1.152 70 N CA 0.002 53.129 53.050 0.129 0.000 0.948 70 N CB 0.747 39.287 38.487 0.089 0.000 1.111 70 N HN 0.317 nan 8.380 nan 0.000 0.485 71 V N -0.548 119.454 119.914 0.147 0.000 3.046 71 V HA 0.587 4.707 4.120 -0.000 0.000 0.316 71 V C -0.420 175.683 176.094 0.014 0.000 1.104 71 V CA -1.024 61.332 62.300 0.093 0.000 1.006 71 V CB 2.532 34.407 31.823 0.087 0.000 1.058 71 V HN 0.262 nan 8.190 nan 0.000 0.440 72 D N 2.367 122.756 120.400 -0.018 0.000 2.256 72 D HA 0.636 5.276 4.640 -0.000 0.000 0.246 72 D C -0.691 175.570 176.300 -0.066 0.000 1.042 72 D CA -0.096 53.884 54.000 -0.035 0.000 0.841 72 D CB 1.987 42.786 40.800 -0.002 0.000 1.223 72 D HN 0.450 nan 8.370 nan 0.000 0.470 73 I N 1.880 122.404 120.570 -0.076 0.000 2.530 73 I HA 0.372 4.542 4.170 -0.000 0.000 0.297 73 I C -0.826 175.292 176.117 0.002 0.000 1.011 73 I CA -0.777 60.489 61.300 -0.056 0.000 1.107 73 I CB 1.275 39.251 38.000 -0.042 0.000 1.285 73 I HN 0.401 nan 8.210 nan 0.000 0.436 74 Y N 3.853 124.104 120.300 -0.082 0.000 2.301 74 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 74 Y C -0.250 175.590 175.900 -0.100 0.000 1.158 74 Y CA -0.362 57.685 58.100 -0.089 0.000 1.266 74 Y CB 1.320 39.722 38.460 -0.097 0.000 1.153 74 Y HN 0.752 nan 8.280 nan 0.000 0.453 75 G N 1.752 110.585 108.800 0.054 0.000 2.663 75 G HA2 0.612 4.572 3.960 -0.000 0.000 0.299 75 G HA3 0.612 4.572 3.960 -0.000 0.000 0.299 75 G C -1.726 173.151 174.900 -0.039 0.000 1.372 75 G CA -0.477 44.621 45.100 -0.003 0.000 0.781 75 G HN 0.733 nan 8.290 nan 0.000 0.491 76 A N 0.434 123.213 122.820 -0.068 0.000 2.302 76 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 76 A C 0.749 178.353 177.584 0.032 0.000 1.235 76 A CA 0.358 52.367 52.037 -0.047 0.000 0.876 76 A CB -0.186 18.764 19.000 -0.083 0.000 1.133 76 A HN 1.791 nan 8.150 nan 0.000 0.533 77 S N 1.791 117.482 115.700 -0.014 0.000 2.654 77 S HA 0.906 5.376 4.470 -0.000 0.000 0.283 77 S C -0.360 174.223 174.600 -0.028 0.000 1.180 77 S CA -0.447 57.672 58.200 -0.136 0.000 1.021 77 S CB 0.902 63.967 63.200 -0.225 0.000 1.018 77 S HN 1.501 nan 8.310 nan 0.000 0.532 78 F N -1.879 117.866 119.950 -0.342 0.000 2.773 78 F HA 0.628 5.155 4.527 0.000 0.000 0.314 78 F C -0.879 174.626 175.800 -0.492 0.000 1.160 78 F CA -1.268 56.563 58.000 -0.280 0.000 0.920 78 F CB 0.411 39.374 39.000 -0.062 0.000 1.323 78 F HN 0.471 nan 8.300 nan 0.000 0.457 79 Y N -0.609 119.860 120.300 0.283 0.000 2.673 79 Y HA 0.236 4.786 4.550 -0.000 0.000 0.278 79 Y C 0.355 176.435 175.900 0.299 0.000 1.127 79 Y CA 0.220 58.412 58.100 0.153 0.000 1.261 79 Y CB -0.158 38.367 38.460 0.109 0.000 1.412 79 Y HN 0.597 nan 8.280 nan 0.000 0.496 80 Y N 3.231 123.784 120.300 0.422 0.000 2.804 80 Y HA 0.206 4.756 4.550 -0.000 0.000 0.338 80 Y C 1.009 177.084 175.900 0.293 0.000 1.252 80 Y CA 0.710 58.984 58.100 0.290 0.000 1.576 80 Y CB -0.305 38.295 38.460 0.232 0.000 1.223 80 Y HN 0.312 nan 8.280 nan 0.000 0.536 81 K N 1.680 121.867 120.400 -0.355 0.000 3.512 81 K HA -0.248 4.072 4.320 -0.000 0.000 0.309 81 K C 0.255 176.785 176.600 -0.116 0.000 1.350 81 K CA 0.844 56.863 56.287 -0.446 0.000 0.960 81 K CB -2.548 29.426 32.500 -0.876 0.000 1.290 81 K HN 0.985 nan 8.250 nan 0.000 0.454 82 c N 2.632 121.250 118.600 0.031 0.000 2.555 82 c HA 0.520 5.090 4.570 -0.000 0.000 0.385 82 c C 0.491 174.528 174.090 -0.088 0.000 1.296 82 c CA -0.378 55.913 56.329 -0.063 0.000 1.757 82 c CB -0.895 41.491 42.510 -0.207 0.000 2.445 82 c HN 0.629 nan 8.230 nan 0.000 0.571 83 E N 4.386 124.525 120.200 -0.103 0.000 2.415 83 E HA 0.076 4.426 4.350 -0.000 0.000 0.260 83 E C 0.070 176.625 176.600 -0.075 0.000 1.016 83 E CA 0.707 57.057 56.400 -0.084 0.000 0.924 83 E CB 0.326 29.980 29.700 -0.076 0.000 0.961 83 E HN 0.589 nan 8.360 nan 0.000 0.459 84 K N 2.312 122.682 120.400 -0.051 0.000 2.355 84 K HA 0.076 4.396 4.320 -0.000 0.000 0.270 84 K C 0.672 177.248 176.600 -0.040 0.000 1.003 84 K CA -0.261 56.002 56.287 -0.039 0.000 0.957 84 K CB 0.722 33.209 32.500 -0.022 0.000 0.939 84 K HN 0.443 nan 8.250 nan 0.000 0.482 85 I N 0.882 121.429 120.570 -0.038 0.000 3.526 85 I HA -0.091 4.079 4.170 -0.000 0.000 0.294 85 I C 0.566 176.668 176.117 -0.026 0.000 1.229 85 I CA 0.760 62.039 61.300 -0.035 0.000 1.408 85 I CB 0.396 38.371 38.000 -0.040 0.000 1.127 85 I HN 0.724 nan 8.210 nan 0.000 0.439 86 S N -0.607 115.080 115.700 -0.022 0.000 2.998 86 S HA 0.332 4.802 4.470 -0.000 0.000 0.307 86 S C 0.673 175.265 174.600 -0.013 0.000 1.063 86 S CA -0.076 58.115 58.200 -0.016 0.000 0.895 86 S CB 0.355 63.547 63.200 -0.013 0.000 1.362 86 S HN 0.277 nan 8.310 nan 0.000 0.657 87 E N 0.179 120.373 120.200 -0.010 0.000 2.474 87 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 87 E C 0.207 176.803 176.600 -0.007 0.000 1.039 87 E CA -0.244 56.151 56.400 -0.008 0.000 0.881 87 E CB -0.443 29.253 29.700 -0.008 0.000 0.970 87 E HN 0.570 nan 8.360 nan 0.000 0.486 88 N N 0.859 119.555 118.700 -0.006 0.000 2.495 88 N HA 0.199 4.939 4.740 -0.000 0.000 0.280 88 N C -0.473 175.038 175.510 0.002 0.000 1.168 88 N CA -0.667 52.381 53.050 -0.003 0.000 0.978 88 N CB 1.025 39.511 38.487 -0.002 0.000 1.191 88 N HN -0.050 nan 8.380 nan 0.000 0.497 89 I N 1.605 122.179 120.570 0.008 0.000 2.618 89 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 89 I C 0.288 176.440 176.117 0.059 0.000 1.146 89 I CA -0.092 61.229 61.300 0.034 0.000 1.425 89 I CB 0.431 38.439 38.000 0.012 0.000 1.383 89 I HN 0.612 nan 8.210 nan 0.000 0.562 90 S N 5.338 121.069 115.700 0.051 0.000 2.462 90 S HA 0.415 4.885 4.470 -0.000 0.000 0.294 90 S C -0.559 174.005 174.600 -0.061 0.000 1.144 90 S CA -0.880 57.307 58.200 -0.022 0.000 1.088 90 S CB 1.768 64.925 63.200 -0.071 0.000 1.009 90 S HN 0.656 nan 8.310 nan 0.000 0.484 91 E N 1.535 121.603 120.200 -0.220 0.000 2.191 91 E HA 0.518 4.867 4.350 -0.000 0.000 0.278 91 E C -1.093 175.091 176.600 -0.693 0.000 0.972 91 E CA -0.820 55.231 56.400 -0.582 0.000 0.804 91 E CB 1.175 30.529 29.700 -0.577 0.000 1.110 91 E HN 0.790 nan 8.360 nan 0.000 0.394 92 c N 3.508 121.500 118.600 -1.013 0.000 2.595 92 c HA 0.801 5.371 4.570 -0.000 0.000 0.338 92 c C -0.780 172.633 174.090 -1.128 0.000 1.219 92 c CA -0.600 55.036 56.329 -1.156 0.000 1.811 92 c CB 0.855 42.407 42.510 -1.597 0.000 2.313 92 c HN 0.801 nan 8.230 nan 0.000 0.499 93 L N 0.955 121.687 121.223 -0.818 0.000 2.643 93 L HA 0.459 4.799 4.340 -0.000 0.000 0.256 93 L C -1.897 174.755 176.870 -0.364 0.000 0.931 93 L CA -0.332 54.242 54.840 -0.443 0.000 0.895 93 L CB 1.173 42.980 42.059 -0.419 0.000 1.430 93 L HN 0.733 nan 8.230 nan 0.000 0.419 94 Y N 3.422 123.699 120.300 -0.039 0.000 2.361 94 Y HA 0.601 5.151 4.550 -0.000 0.000 0.332 94 Y C 1.262 177.079 175.900 -0.139 0.000 1.101 94 Y CA 1.062 59.124 58.100 -0.064 0.000 1.137 94 Y CB 1.862 40.383 38.460 0.102 0.000 1.207 94 Y HN 0.912 nan 8.280 nan 0.000 0.463 95 G N 2.046 110.747 108.800 -0.165 0.000 2.685 95 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.329 95 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.329 95 G C 1.185 176.008 174.900 -0.128 0.000 1.271 95 G CA 0.559 45.570 45.100 -0.147 0.000 1.003 95 G HN 1.901 nan 8.290 nan 0.000 0.549 96 G N -1.848 106.939 108.800 -0.021 0.000 2.233 96 G HA2 0.014 3.974 3.960 -0.000 0.000 0.270 96 G HA3 0.014 3.974 3.960 -0.000 0.000 0.270 96 G C 0.411 175.276 174.900 -0.058 0.000 1.011 96 G CA 1.733 46.811 45.100 -0.036 0.000 0.762 96 G HN 1.877 nan 8.290 nan 0.000 0.511 97 T N 0.750 115.251 114.554 -0.089 0.000 2.797 97 T HA 0.703 5.053 4.350 -0.000 0.000 0.279 97 T C 0.296 174.791 174.700 -0.342 0.000 0.991 97 T CA 0.279 62.216 62.100 -0.271 0.000 0.979 97 T CB 2.021 70.630 68.868 -0.431 0.000 0.943 97 T HN 0.886 nan 8.240 nan 0.000 0.444 98 T N 0.415 114.842 114.554 -0.211 0.000 2.883 98 T HA 0.690 5.040 4.350 -0.000 0.000 0.296 98 T C -0.474 174.277 174.700 0.085 0.000 1.117 98 T CA -1.056 61.050 62.100 0.010 0.000 1.006 98 T CB 0.775 69.666 68.868 0.039 0.000 1.191 98 T HN 0.383 nan 8.240 nan 0.000 0.508 99 L N 2.360 123.714 121.223 0.218 0.000 2.380 99 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 99 L C 1.841 178.774 176.870 0.105 0.000 1.138 99 L CA -0.597 54.359 54.840 0.194 0.000 0.832 99 L CB 0.377 42.547 42.059 0.186 0.000 1.124 99 L HN 0.887 nan 8.230 nan 0.000 0.454 100 N N 0.769 119.522 118.700 0.088 0.000 2.309 100 N HA -0.191 4.549 4.740 -0.000 0.000 0.182 100 N C 1.757 177.297 175.510 0.050 0.000 1.018 100 N CA 1.325 54.410 53.050 0.058 0.000 0.876 100 N CB 0.243 38.762 38.487 0.053 0.000 0.972 100 N HN 0.718 nan 8.380 nan 0.000 0.434 101 S N -1.019 114.715 115.700 0.057 0.000 2.481 101 S HA 0.007 4.476 4.470 -0.000 0.000 0.231 101 S C 0.435 175.059 174.600 0.040 0.000 0.996 101 S CA 0.377 58.604 58.200 0.045 0.000 0.942 101 S CB -0.097 63.130 63.200 0.044 0.000 0.768 101 S HN 0.185 nan 8.310 nan 0.000 0.520 102 E N 2.386 122.614 120.200 0.048 0.000 2.110 102 E HA 0.303 4.653 4.350 -0.000 0.000 0.300 102 E C -0.516 176.104 176.600 0.032 0.000 1.278 102 E CA 0.003 56.428 56.400 0.042 0.000 1.365 102 E CB 0.150 29.882 29.700 0.053 0.000 1.283 102 E HN 0.348 nan 8.360 nan 0.000 0.490 103 K N 1.031 121.446 120.400 0.026 0.000 2.123 103 K HA 0.434 4.754 4.320 -0.000 0.000 0.259 103 K C 0.666 177.277 176.600 0.017 0.000 0.960 103 K CA -0.903 55.396 56.287 0.020 0.000 0.872 103 K CB 1.799 34.310 32.500 0.017 0.000 1.079 103 K HN 0.200 nan 8.250 nan 0.000 0.440 104 L N 1.130 122.362 121.223 0.014 0.000 2.464 104 L HA 0.062 4.402 4.340 -0.000 0.000 0.264 104 L C 1.545 178.422 176.870 0.012 0.000 1.199 104 L CA 0.003 54.851 54.840 0.013 0.000 0.818 104 L CB 0.521 42.587 42.059 0.011 0.000 1.102 104 L HN 0.778 nan 8.230 nan 0.000 0.473 105 A N 1.525 124.352 122.820 0.012 0.000 2.119 105 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 105 A C 0.601 178.191 177.584 0.009 0.000 1.152 105 A CA 0.926 52.969 52.037 0.011 0.000 0.708 105 A CB -0.011 18.995 19.000 0.011 0.000 0.805 105 A HN 0.796 nan 8.150 nan 0.000 0.460 106 Q N -1.343 118.462 119.800 0.010 0.000 2.391 106 Q HA 0.365 4.705 4.340 -0.000 0.000 0.279 106 Q C -1.332 174.673 176.000 0.008 0.000 1.028 106 Q CA -0.842 54.966 55.803 0.008 0.000 0.836 106 Q CB 1.549 30.292 28.738 0.009 0.000 1.414 106 Q HN 0.265 nan 8.270 nan 0.000 0.397 107 E N 1.533 121.737 120.200 0.007 0.000 2.480 107 E HA 0.004 4.354 4.350 -0.000 0.000 0.258 107 E C -0.924 175.680 176.600 0.007 0.000 0.984 107 E CA 0.146 56.549 56.400 0.006 0.000 0.930 107 E CB 0.479 30.182 29.700 0.004 0.000 0.936 107 E HN 0.265 nan 8.360 nan 0.000 0.466 108 R N 3.566 124.070 120.500 0.007 0.000 2.229 108 R HA 0.350 4.690 4.340 -0.000 0.000 0.328 108 R C -1.600 174.707 176.300 0.012 0.000 1.009 108 R CA -0.596 55.511 56.100 0.012 0.000 0.864 108 R CB 0.717 31.026 30.300 0.014 0.000 1.085 108 R HN 0.329 nan 8.270 nan 0.000 0.453 109 V N 6.959 126.883 119.914 0.016 0.000 2.435 109 V HA 0.468 4.588 4.120 -0.000 0.000 0.290 109 V C 0.156 176.267 176.094 0.028 0.000 1.030 109 V CA -0.659 61.651 62.300 0.016 0.000 0.881 109 V CB 1.532 33.362 31.823 0.012 0.000 0.983 109 V HN 0.683 nan 8.190 nan 0.000 0.445 110 I N 3.518 124.108 120.570 0.034 0.000 2.404 110 I HA 0.577 4.747 4.170 -0.000 0.000 0.293 110 I C 0.820 176.967 176.117 0.049 0.000 0.992 110 I CA -0.388 60.945 61.300 0.054 0.000 1.149 110 I CB 1.855 39.897 38.000 0.071 0.000 1.315 110 I HN 0.701 nan 8.210 nan 0.000 0.446 111 G N 4.067 112.904 108.800 0.063 0.000 2.395 111 G HA2 0.623 4.583 3.960 -0.000 0.000 0.283 111 G HA3 0.623 4.583 3.960 -0.000 0.000 0.283 111 G C -0.685 174.253 174.900 0.063 0.000 1.178 111 G CA -0.387 44.742 45.100 0.047 0.000 0.837 111 G HN 0.753 nan 8.290 nan 0.000 0.518 112 A N 2.946 125.781 122.820 0.024 0.000 2.363 112 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 112 A C -0.015 177.564 177.584 -0.009 0.000 1.237 112 A CA -0.877 51.164 52.037 0.007 0.000 0.773 112 A CB 0.596 19.577 19.000 -0.031 0.000 1.153 112 A HN 0.588 nan 8.150 nan 0.000 0.473 113 N N 0.990 119.709 118.700 0.031 0.000 2.520 113 N HA 0.386 5.126 4.740 -0.000 0.000 0.273 113 N C -0.569 174.893 175.510 -0.080 0.000 1.155 113 N CA 0.157 53.185 53.050 -0.036 0.000 0.967 113 N CB 1.708 40.250 38.487 0.091 0.000 1.092 113 N HN 0.313 nan 8.380 nan 0.000 0.457 114 V N 2.134 121.887 119.914 -0.269 0.000 2.588 114 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 114 V C -0.942 174.859 176.094 -0.487 0.000 1.042 114 V CA -0.776 61.371 62.300 -0.255 0.000 0.877 114 V CB 1.314 33.027 31.823 -0.182 0.000 0.996 114 V HN 0.594 nan 8.190 nan 0.000 0.425 115 W N 2.566 123.739 121.300 -0.212 0.000 2.819 115 W HA 0.766 5.426 4.660 0.000 0.000 0.337 115 W C -0.875 175.433 176.519 -0.351 0.000 1.077 115 W CA -0.782 56.430 57.345 -0.221 0.000 1.226 115 W CB 2.081 31.430 29.460 -0.184 0.000 1.419 115 W HN 0.273 nan 8.180 nan 0.000 0.502 116 V N 3.608 123.469 119.914 -0.089 0.000 2.409 116 V HA 0.197 4.317 4.120 -0.000 0.000 0.290 116 V C -0.474 175.555 176.094 -0.108 0.000 1.017 116 V CA -0.910 61.265 62.300 -0.209 0.000 0.841 116 V CB 1.293 33.009 31.823 -0.178 0.000 1.003 116 V HN 0.710 nan 8.190 nan 0.000 0.426 117 D N 4.457 124.727 120.400 -0.216 0.000 2.708 117 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 117 D C 1.373 177.718 176.300 0.074 0.000 1.146 117 D CA 1.727 55.732 54.000 0.009 0.000 0.662 117 D CB -1.041 39.806 40.800 0.078 0.000 1.059 117 D HN 1.383 nan 8.370 nan 0.000 0.428 118 G N -1.144 107.691 108.800 0.057 0.000 2.184 118 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 118 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 118 G C 0.315 175.423 174.900 0.347 0.000 0.975 118 G CA 0.381 45.554 45.100 0.123 0.000 0.642 118 G HN 0.493 nan 8.290 nan 0.000 0.536 119 I N 1.156 121.903 120.570 0.296 0.000 2.315 119 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 119 I C 0.775 176.979 176.117 0.145 0.000 1.006 119 I CA -0.982 60.466 61.300 0.246 0.000 1.265 119 I CB 1.265 39.324 38.000 0.098 0.000 1.387 119 I HN 0.337 nan 8.210 nan 0.000 0.475 120 Q N 6.242 125.983 119.800 -0.099 0.000 2.289 120 Q HA 0.089 4.429 4.340 -0.000 0.000 0.273 120 Q C -0.541 175.204 176.000 -0.424 0.000 1.029 120 Q CA 0.126 55.443 55.803 -0.809 0.000 0.896 120 Q CB 0.734 28.787 28.738 -1.143 0.000 1.182 120 Q HN 0.345 nan 8.270 nan 0.000 0.385 121 K N 2.293 122.442 120.400 -0.419 0.000 2.416 121 K HA 0.211 4.531 4.320 -0.000 0.000 0.244 121 K C -0.431 176.042 176.600 -0.211 0.000 1.044 121 K CA -0.632 55.539 56.287 -0.194 0.000 0.972 121 K CB 0.383 32.852 32.500 -0.051 0.000 1.286 121 K HN 0.837 nan 8.250 nan 0.000 0.500 122 E N 0.434 120.571 120.200 -0.104 0.000 2.413 122 E HA 0.057 4.407 4.350 -0.000 0.000 0.263 122 E C -0.785 175.750 176.600 -0.108 0.000 1.015 122 E CA -0.005 56.335 56.400 -0.101 0.000 0.916 122 E CB 0.181 29.845 29.700 -0.060 0.000 0.947 122 E HN 0.183 nan 8.360 nan 0.000 0.440 123 T N 3.583 118.070 114.554 -0.112 0.000 2.851 123 T HA 0.088 4.438 4.350 -0.000 0.000 0.298 123 T C -0.192 174.477 174.700 -0.052 0.000 0.977 123 T CA -0.447 61.597 62.100 -0.093 0.000 1.126 123 T CB 0.699 69.517 68.868 -0.083 0.000 0.916 123 T HN 0.407 nan 8.240 nan 0.000 0.529 124 E N 2.305 122.483 120.200 -0.035 0.000 2.250 124 E HA 0.566 4.916 4.350 -0.000 0.000 0.265 124 E C -0.373 176.220 176.600 -0.012 0.000 1.033 124 E CA -0.645 55.744 56.400 -0.019 0.000 0.888 124 E CB 1.621 31.318 29.700 -0.006 0.000 1.151 124 E HN 0.451 nan 8.360 nan 0.000 0.412 125 L N 1.665 122.884 121.223 -0.008 0.000 2.381 125 L HA 0.611 4.951 4.340 -0.000 0.000 0.268 125 L C -0.005 176.867 176.870 0.003 0.000 0.997 125 L CA -0.868 53.971 54.840 -0.000 0.000 0.818 125 L CB 1.604 43.661 42.059 -0.003 0.000 1.310 125 L HN 0.487 nan 8.230 nan 0.000 0.416 126 I N 0.238 120.814 120.570 0.009 0.000 3.074 126 I HA 0.819 4.989 4.170 -0.000 0.000 0.310 126 I C -1.167 174.953 176.117 0.004 0.000 1.153 126 I CA -0.858 60.445 61.300 0.006 0.000 0.993 126 I CB 2.576 40.583 38.000 0.012 0.000 1.237 126 I HN 0.747 nan 8.210 nan 0.000 0.443 127 R N 1.318 121.813 120.500 -0.009 0.000 2.764 127 R HA 0.831 5.171 4.340 -0.000 0.000 0.270 127 R C -1.401 174.880 176.300 -0.031 0.000 1.014 127 R CA -0.715 55.379 56.100 -0.010 0.000 0.904 127 R CB 1.958 32.257 30.300 -0.003 0.000 1.236 127 R HN 0.779 nan 8.270 nan 0.000 0.466 128 T N -0.363 114.176 114.554 -0.025 0.000 2.853 128 T HA 0.290 4.640 4.350 -0.000 0.000 0.311 128 T C -0.944 173.746 174.700 -0.016 0.000 1.307 128 T CA -0.640 61.437 62.100 -0.038 0.000 1.019 128 T CB 1.487 70.320 68.868 -0.058 0.000 1.264 128 T HN 0.846 nan 8.240 nan 0.000 0.497 129 N N 1.153 119.846 118.700 -0.012 0.000 2.171 129 N HA 0.181 4.921 4.740 -0.000 0.000 0.212 129 N C -0.342 175.169 175.510 0.002 0.000 1.184 129 N CA -0.399 52.650 53.050 -0.001 0.000 0.888 129 N CB 0.217 38.706 38.487 0.004 0.000 1.038 129 N HN 0.466 nan 8.380 nan 0.000 0.517 130 K N 0.892 121.290 120.400 -0.005 0.000 2.174 130 K HA 0.275 4.595 4.320 -0.000 0.000 0.275 130 K C 0.599 177.202 176.600 0.006 0.000 1.015 130 K CA -0.456 55.832 56.287 0.002 0.000 0.933 130 K CB 1.975 34.471 32.500 -0.005 0.000 1.025 130 K HN -0.084 nan 8.250 nan 0.000 0.463 131 K N 0.956 121.366 120.400 0.016 0.000 2.057 131 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 131 K C 0.073 176.683 176.600 0.018 0.000 1.050 131 K CA 1.004 57.301 56.287 0.018 0.000 0.935 131 K CB 0.143 32.657 32.500 0.024 0.000 0.715 131 K HN 0.469 nan 8.250 nan 0.000 0.439 132 N N 0.964 119.677 118.700 0.022 0.000 2.524 132 N HA 0.118 4.858 4.740 -0.000 0.000 0.261 132 N C -1.504 174.010 175.510 0.007 0.000 0.998 132 N CA -0.205 52.857 53.050 0.021 0.000 0.915 132 N CB 2.209 40.724 38.487 0.045 0.000 1.187 132 N HN -0.160 nan 8.380 nan 0.000 0.507 133 V N 2.175 122.076 119.914 -0.021 0.000 2.532 133 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 133 V C 0.507 176.557 176.094 -0.073 0.000 1.041 133 V CA -0.395 61.873 62.300 -0.053 0.000 0.926 133 V CB 1.531 33.308 31.823 -0.076 0.000 0.992 133 V HN 0.767 nan 8.190 nan 0.000 0.457 134 T N 4.137 118.644 114.554 -0.078 0.000 2.918 134 T HA 0.169 4.519 4.350 -0.000 0.000 0.302 134 T C 0.974 175.587 174.700 -0.144 0.000 1.045 134 T CA -0.085 61.967 62.100 -0.080 0.000 1.114 134 T CB 1.129 69.968 68.868 -0.047 0.000 0.965 134 T HN 0.651 nan 8.240 nan 0.000 0.540 135 L N 1.501 122.626 121.223 -0.163 0.000 2.131 135 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 135 L C 2.827 179.608 176.870 -0.148 0.000 1.092 135 L CA 1.818 56.505 54.840 -0.255 0.000 0.759 135 L CB -1.061 40.826 42.059 -0.286 0.000 0.903 135 L HN 0.987 nan 8.230 nan 0.000 0.435 136 Q N -0.436 119.298 119.800 -0.109 0.000 2.061 136 Q HA -0.307 4.033 4.340 -0.000 0.000 0.204 136 Q C 2.214 178.041 176.000 -0.290 0.000 0.984 136 Q CA 2.298 57.870 55.803 -0.385 0.000 0.846 136 Q CB -0.281 28.081 28.738 -0.627 0.000 0.902 136 Q HN 0.715 nan 8.270 nan 0.000 0.421 137 E N -0.028 120.024 120.200 -0.247 0.000 2.058 137 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 137 E C 2.121 178.535 176.600 -0.310 0.000 0.997 137 E CA 1.430 57.591 56.400 -0.398 0.000 0.801 137 E CB -0.170 29.189 29.700 -0.568 0.000 0.746 137 E HN 0.477 nan 8.360 nan 0.000 0.450 138 L N 0.751 121.865 121.223 -0.181 0.000 2.046 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 138 L C 2.527 179.498 176.870 0.168 0.000 1.077 138 L CA 1.390 56.227 54.840 -0.006 0.000 0.747 138 L CB -0.580 41.513 42.059 0.056 0.000 0.896 138 L HN 0.229 nan 8.230 nan 0.000 0.432 139 D N 0.700 121.196 120.400 0.161 0.000 2.097 139 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 139 D C 2.178 178.555 176.300 0.128 0.000 0.989 139 D CA 1.378 55.566 54.000 0.313 0.000 0.827 139 D CB -0.007 40.942 40.800 0.249 0.000 0.966 139 D HN 0.253 nan 8.370 nan 0.000 0.456 140 I N 0.130 120.764 120.570 0.106 0.000 2.179 140 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 140 I C 2.433 178.628 176.117 0.130 0.000 1.088 140 I CA 1.064 62.494 61.300 0.217 0.000 1.357 140 I CB -0.172 37.999 38.000 0.285 0.000 1.051 140 I HN -0.015 nan 8.210 nan 0.000 0.409 141 K N 0.424 120.863 120.400 0.065 0.000 2.103 141 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 141 K C 2.020 178.641 176.600 0.034 0.000 1.048 141 K CA 1.239 57.551 56.287 0.041 0.000 0.930 141 K CB -0.020 32.465 32.500 -0.024 0.000 0.716 141 K HN 0.248 nan 8.250 nan 0.000 0.444 142 I N 0.897 121.494 120.570 0.044 0.000 2.233 142 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 142 I C 2.117 178.213 176.117 -0.034 0.000 1.093 142 I CA 1.287 62.593 61.300 0.009 0.000 1.380 142 I CB -0.833 37.171 38.000 0.006 0.000 1.067 142 I HN 0.169 nan 8.210 nan 0.000 0.413 143 R N 0.831 121.282 120.500 -0.080 0.000 2.120 143 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 143 R C 2.184 178.441 176.300 -0.072 0.000 1.123 143 R CA 1.030 57.026 56.100 -0.172 0.000 0.975 143 R CB -0.286 29.705 30.300 -0.515 0.000 0.866 143 R HN 0.179 nan 8.270 nan 0.000 0.446 144 K N 1.729 122.122 120.400 -0.013 0.000 2.026 144 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 144 K C 1.773 178.355 176.600 -0.030 0.000 1.048 144 K CA 1.441 57.723 56.287 -0.008 0.000 0.929 144 K CB -0.354 32.155 32.500 0.015 0.000 0.713 144 K HN 0.102 nan 8.250 nan 0.000 0.439 145 I N 0.455 121.014 120.570 -0.019 0.000 2.226 145 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 145 I C 2.105 178.217 176.117 -0.009 0.000 1.100 145 I CA 1.024 62.312 61.300 -0.020 0.000 1.374 145 I CB -0.184 37.813 38.000 -0.005 0.000 1.057 145 I HN 0.128 nan 8.210 nan 0.000 0.413 146 L N -0.386 120.845 121.223 0.013 0.000 2.083 146 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 146 L C 2.716 179.592 176.870 0.010 0.000 1.083 146 L CA 1.339 56.226 54.840 0.079 0.000 0.752 146 L CB -0.611 41.430 42.059 -0.031 0.000 0.899 146 L HN 0.264 nan 8.230 nan 0.000 0.433 147 S N -0.283 115.388 115.700 -0.049 0.000 2.368 147 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 147 S C 1.605 176.153 174.600 -0.087 0.000 1.029 147 S CA 1.450 59.614 58.200 -0.060 0.000 0.988 147 S CB -0.113 63.070 63.200 -0.029 0.000 0.838 147 S HN 0.368 nan 8.310 nan 0.000 0.462 148 D N 0.884 121.236 120.400 -0.080 0.000 2.084 148 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 148 D C 2.020 178.235 176.300 -0.141 0.000 0.990 148 D CA 1.213 55.161 54.000 -0.087 0.000 0.826 148 D CB -0.236 40.521 40.800 -0.072 0.000 0.971 148 D HN 0.450 nan 8.370 nan 0.000 0.453 149 K N -1.058 119.207 120.400 -0.225 0.000 2.166 149 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 149 K C 1.114 177.345 176.600 -0.615 0.000 1.052 149 K CA 0.570 56.579 56.287 -0.463 0.000 0.969 149 K CB 0.161 32.255 32.500 -0.677 0.000 0.761 149 K HN 0.162 nan 8.250 nan 0.000 0.459 150 Y N 0.907 121.169 120.300 -0.063 0.000 2.481 150 Y HA 0.220 4.770 4.550 -0.000 0.000 0.247 150 Y C -0.328 175.542 175.900 -0.051 0.000 1.151 150 Y CA -0.668 57.401 58.100 -0.052 0.000 1.238 150 Y CB 0.896 39.318 38.460 -0.064 0.000 1.179 150 Y HN -0.149 nan 8.280 nan 0.000 0.524 151 K N 0.709 121.096 120.400 -0.022 0.000 3.156 151 K HA -0.249 4.071 4.320 -0.000 0.000 0.266 151 K C 0.826 177.409 176.600 -0.029 0.000 0.966 151 K CA 1.068 57.282 56.287 -0.122 0.000 0.719 151 K CB -2.597 29.891 32.500 -0.019 0.000 1.333 151 K HN 0.799 nan 8.250 nan 0.000 0.468 152 I N -4.171 116.359 120.570 -0.066 0.000 2.315 152 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 152 I C 1.482 177.519 176.117 -0.133 0.000 1.125 152 I CA 1.338 62.554 61.300 -0.140 0.000 1.392 152 I CB -0.360 37.376 38.000 -0.440 0.000 1.065 152 I HN 0.212 nan 8.210 nan 0.000 0.424 153 Y N -0.537 119.907 120.300 0.241 0.000 2.625 153 Y HA 0.306 4.856 4.550 -0.000 0.000 0.285 153 Y C -0.135 175.982 175.900 0.361 0.000 1.168 153 Y CA -0.804 57.499 58.100 0.339 0.000 1.250 153 Y CB 0.230 38.923 38.460 0.389 0.000 1.130 153 Y HN 0.033 nan 8.280 nan 0.000 0.526 154 Y N 1.352 121.791 120.300 0.233 0.000 2.341 154 Y HA 0.180 4.730 4.550 -0.000 0.000 0.340 154 Y C 1.399 177.353 175.900 0.091 0.000 0.997 154 Y CA -1.740 56.422 58.100 0.103 0.000 1.149 154 Y CB 1.251 39.745 38.460 0.056 0.000 1.171 154 Y HN 0.089 nan 8.280 nan 0.000 0.494 155 K N 1.467 121.991 120.400 0.207 0.000 2.089 155 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 155 K C 0.797 177.440 176.600 0.073 0.000 1.048 155 K CA 2.206 58.558 56.287 0.108 0.000 0.926 155 K CB 0.101 32.635 32.500 0.056 0.000 0.714 155 K HN 0.756 nan 8.250 nan 0.000 0.448 156 D N 0.021 120.460 120.400 0.065 0.000 2.328 156 D HA -0.046 4.594 4.640 -0.000 0.000 0.221 156 D C 0.286 176.633 176.300 0.077 0.000 1.072 156 D CA -0.121 53.907 54.000 0.047 0.000 0.850 156 D CB -0.080 40.727 40.800 0.011 0.000 0.922 156 D HN 0.117 nan 8.370 nan 0.000 0.516 157 S N 0.173 115.950 115.700 0.129 0.000 2.614 157 S HA 0.073 4.543 4.470 -0.000 0.000 0.265 157 S C 1.181 175.838 174.600 0.095 0.000 1.303 157 S CA -0.406 57.875 58.200 0.136 0.000 1.000 157 S CB 1.283 64.592 63.200 0.182 0.000 0.935 157 S HN 0.316 nan 8.310 nan 0.000 0.551 158 E N 0.346 120.600 120.200 0.091 0.000 2.347 158 E HA 0.007 4.357 4.350 -0.000 0.000 0.196 158 E C 0.127 176.774 176.600 0.079 0.000 1.008 158 E CA 0.127 56.571 56.400 0.074 0.000 0.852 158 E CB -0.281 29.462 29.700 0.071 0.000 0.783 158 E HN 0.523 nan 8.360 nan 0.000 0.505 159 I N 2.851 123.481 120.570 0.101 0.000 2.533 159 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 159 I C 0.971 177.152 176.117 0.107 0.000 1.109 159 I CA 0.297 61.669 61.300 0.121 0.000 1.412 159 I CB 0.913 39.002 38.000 0.149 0.000 1.396 159 I HN 0.197 nan 8.210 nan 0.000 0.543 160 S N 4.910 120.680 115.700 0.117 0.000 2.728 160 S HA 0.316 4.786 4.470 -0.000 0.000 0.257 160 S C 0.341 175.009 174.600 0.114 0.000 1.060 160 S CA -0.453 57.733 58.200 -0.023 0.000 1.126 160 S CB 0.632 63.815 63.200 -0.029 0.000 1.099 160 S HN 0.628 nan 8.310 nan 0.000 0.617 161 K N 0.247 120.872 120.400 0.375 0.000 2.498 161 K HA 0.695 5.015 4.320 -0.000 0.000 0.254 161 K C -1.080 175.763 176.600 0.407 0.000 0.933 161 K CA -0.668 55.893 56.287 0.457 0.000 0.806 161 K CB 2.228 34.914 32.500 0.311 0.000 1.301 161 K HN 0.235 nan 8.250 nan 0.000 0.432 162 G N 1.497 110.452 108.800 0.259 0.000 2.766 162 G HA2 0.562 4.522 3.960 -0.000 0.000 0.297 162 G HA3 0.562 4.522 3.960 -0.000 0.000 0.297 162 G C -2.312 172.612 174.900 0.040 0.000 1.431 162 G CA -0.502 44.629 45.100 0.052 0.000 1.042 162 G HN 0.337 nan 8.290 nan 0.000 0.542 163 L N 2.059 123.309 121.223 0.046 0.000 2.410 163 L HA 0.793 5.133 4.340 -0.000 0.000 0.270 163 L C -1.064 175.801 176.870 -0.009 0.000 0.983 163 L CA -0.815 54.056 54.840 0.052 0.000 0.822 163 L CB 1.722 43.837 42.059 0.094 0.000 1.285 163 L HN 0.478 nan 8.230 nan 0.000 0.409 164 I N 3.983 124.551 120.570 -0.002 0.000 2.389 164 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 164 I C -0.466 175.559 176.117 -0.153 0.000 0.999 164 I CA -0.465 60.765 61.300 -0.118 0.000 1.129 164 I CB 1.812 39.754 38.000 -0.097 0.000 1.288 164 I HN 0.599 nan 8.210 nan 0.000 0.444 165 E N 5.643 125.691 120.200 -0.253 0.000 2.145 165 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 165 E C -1.520 174.887 176.600 -0.322 0.000 0.906 165 E CA -0.671 55.624 56.400 -0.175 0.000 0.761 165 E CB 1.430 31.066 29.700 -0.107 0.000 1.116 165 E HN 0.302 nan 8.360 nan 0.000 0.408 166 F N 2.949 122.883 119.950 -0.028 0.000 2.361 166 F HA 0.285 4.812 4.527 -0.000 0.000 0.364 166 F C 0.058 175.840 175.800 -0.029 0.000 1.117 166 F CA -0.865 57.127 58.000 -0.013 0.000 1.071 166 F CB 0.935 39.978 39.000 0.071 0.000 1.188 166 F HN 0.205 nan 8.300 nan 0.000 0.464 167 D N 4.044 124.419 120.400 -0.041 0.000 2.177 167 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 167 D C 0.377 176.696 176.300 0.033 0.000 1.063 167 D CA -0.269 53.691 54.000 -0.066 0.000 0.867 167 D CB 1.588 42.240 40.800 -0.246 0.000 1.168 167 D HN 0.192 nan 8.370 nan 0.000 0.445 168 M N 0.895 120.534 119.600 0.065 0.000 2.336 168 M HA 0.224 4.704 4.480 -0.000 0.000 0.256 168 M C 1.402 177.746 176.300 0.074 0.000 1.176 168 M CA -0.305 55.050 55.300 0.091 0.000 0.948 168 M CB 0.130 32.789 32.600 0.100 0.000 1.393 168 M HN 0.181 nan 8.290 nan 0.000 0.528 169 K N -0.188 120.255 120.400 0.071 0.000 2.459 169 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 169 K C 0.584 177.212 176.600 0.047 0.000 1.030 169 K CA 0.398 56.724 56.287 0.064 0.000 1.026 169 K CB -0.003 32.532 32.500 0.058 0.000 0.809 169 K HN 0.838 nan 8.250 nan 0.000 0.504 170 T N -2.087 112.489 114.554 0.037 0.000 2.893 170 T HA 0.258 4.608 4.350 -0.000 0.000 0.279 170 T C -2.258 172.446 174.700 0.008 0.000 0.991 170 T CA -1.798 60.314 62.100 0.020 0.000 0.950 170 T CB 1.136 70.013 68.868 0.015 0.000 1.223 170 T HN -0.288 nan 8.240 nan 0.000 0.585 171 P HA 0.189 nan 4.420 nan 0.000 0.242 171 P C 0.182 177.447 177.300 -0.058 0.000 1.197 171 P CA 0.024 63.111 63.100 -0.023 0.000 0.765 171 P CB 0.021 31.707 31.700 -0.022 0.000 0.936 172 R N 2.169 122.627 120.500 -0.070 0.000 2.491 172 R HA 0.210 4.550 4.340 -0.000 0.000 0.283 172 R C -0.003 176.177 176.300 -0.200 0.000 1.072 172 R CA 0.373 56.379 56.100 -0.157 0.000 1.048 172 R CB -0.154 30.073 30.300 -0.121 0.000 0.983 172 R HN 0.096 nan 8.270 nan 0.000 0.450 173 D N 2.382 122.567 120.400 -0.359 0.000 2.602 173 D HA 0.194 4.834 4.640 -0.000 0.000 0.236 173 D C -1.224 174.763 176.300 -0.521 0.000 1.209 173 D CA -0.516 53.316 54.000 -0.279 0.000 0.831 173 D CB 0.973 41.696 40.800 -0.128 0.000 1.478 173 D HN 0.425 nan 8.370 nan 0.000 0.438 174 Y N -0.248 120.052 120.300 0.001 0.000 2.545 174 Y HA 0.554 5.104 4.550 -0.000 0.000 0.348 174 Y C 0.247 176.138 175.900 -0.015 0.000 1.002 174 Y CA -0.548 57.508 58.100 -0.073 0.000 1.039 174 Y CB 2.538 40.907 38.460 -0.152 0.000 1.271 174 Y HN 0.668 nan 8.280 nan 0.000 0.467 175 S N 0.875 116.535 115.700 -0.068 0.000 2.547 175 S HA 0.802 5.272 4.470 -0.000 0.000 0.270 175 S C -1.740 172.671 174.600 -0.315 0.000 1.150 175 S CA -0.902 57.256 58.200 -0.071 0.000 0.850 175 S CB 1.253 64.441 63.200 -0.019 0.000 1.118 175 S HN 0.449 nan 8.310 nan 0.000 0.461 176 F N 1.222 121.287 119.950 0.192 0.000 2.547 176 F HA 0.413 4.940 4.527 -0.000 0.000 0.316 176 F C -0.168 175.666 175.800 0.057 0.000 1.121 176 F CA -0.713 57.359 58.000 0.121 0.000 0.911 176 F CB 1.873 40.966 39.000 0.156 0.000 1.179 176 F HN 0.695 nan 8.300 nan 0.000 0.443 177 D N 4.541 125.088 120.400 0.244 0.000 2.316 177 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 177 D C 1.160 177.517 176.300 0.096 0.000 1.171 177 D CA -0.205 53.885 54.000 0.150 0.000 0.856 177 D CB 1.062 41.959 40.800 0.161 0.000 1.090 177 D HN 0.672 nan 8.370 nan 0.000 0.476 178 I N 1.366 121.910 120.570 -0.044 0.000 2.916 178 I HA -0.139 4.031 4.170 -0.000 0.000 0.267 178 I C 0.287 176.270 176.117 -0.223 0.000 1.263 178 I CA 0.826 62.004 61.300 -0.205 0.000 1.471 178 I CB -0.348 37.362 38.000 -0.485 0.000 1.089 178 I HN 0.281 nan 8.210 nan 0.000 0.468 179 Y N 0.090 120.495 120.300 0.174 0.000 2.500 179 Y HA 0.247 4.797 4.550 0.000 0.000 0.246 179 Y C 0.570 176.513 175.900 0.073 0.000 1.146 179 Y CA -0.662 57.547 58.100 0.183 0.000 1.230 179 Y CB 0.369 38.940 38.460 0.185 0.000 1.214 179 Y HN 0.089 nan 8.280 nan 0.000 0.526 180 D N 1.800 122.239 120.400 0.064 0.000 2.713 180 D HA 0.159 4.799 4.640 -0.000 0.000 0.229 180 D C -0.364 175.861 176.300 -0.125 0.000 1.136 180 D CA 0.178 54.022 54.000 -0.259 0.000 1.010 180 D CB -0.437 40.120 40.800 -0.405 0.000 1.084 180 D HN 0.213 nan 8.370 nan 0.000 0.495 181 L N 0.633 121.831 121.223 -0.042 0.000 2.417 181 L HA 0.308 4.648 4.340 -0.000 0.000 0.268 181 L C 2.097 178.909 176.870 -0.097 0.000 1.158 181 L CA -0.591 54.219 54.840 -0.051 0.000 0.819 181 L CB 1.096 43.152 42.059 -0.006 0.000 1.112 181 L HN 0.250 nan 8.230 nan 0.000 0.458 182 G N 1.775 110.496 108.800 -0.132 0.000 2.505 182 G HA2 0.045 4.005 3.960 -0.000 0.000 0.220 182 G HA3 0.045 4.005 3.960 -0.000 0.000 0.220 182 G C 0.669 175.489 174.900 -0.134 0.000 1.145 182 G CA 0.923 45.934 45.100 -0.148 0.000 0.761 182 G HN 0.891 nan 8.290 nan 0.000 0.571 183 G N -1.052 107.663 108.800 -0.142 0.000 2.696 183 G HA2 0.417 4.377 3.960 -0.000 0.000 0.151 183 G HA3 0.417 4.377 3.960 -0.000 0.000 0.151 183 G C 0.300 175.141 174.900 -0.098 0.000 1.197 183 G CA 0.584 45.614 45.100 -0.118 0.000 1.053 183 G HN 0.288 nan 8.290 nan 0.000 0.546 184 E N -0.610 119.533 120.200 -0.095 0.000 2.514 184 E HA 0.224 4.574 4.350 -0.000 0.000 0.215 184 E C -0.245 176.310 176.600 -0.075 0.000 0.946 184 E CA -0.340 56.025 56.400 -0.059 0.000 1.038 184 E CB 0.343 30.032 29.700 -0.018 0.000 1.069 184 E HN 0.195 nan 8.360 nan 0.000 0.503 185 N N 1.599 120.220 118.700 -0.132 0.000 2.443 185 N HA 0.065 4.805 4.740 -0.000 0.000 0.295 185 N C -0.178 175.157 175.510 -0.292 0.000 1.076 185 N CA -0.392 52.598 53.050 -0.101 0.000 0.919 185 N CB 1.641 40.184 38.487 0.094 0.000 1.176 185 N HN -0.015 nan 8.380 nan 0.000 0.487 186 D N 0.518 120.755 120.400 -0.270 0.000 2.149 186 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 186 D C 1.731 177.567 176.300 -0.773 0.000 0.990 186 D CA 1.508 55.218 54.000 -0.484 0.000 0.839 186 D CB -0.252 40.271 40.800 -0.462 0.000 0.948 186 D HN 0.724 nan 8.370 nan 0.000 0.460 187 Y N 0.875 120.621 120.300 -0.924 0.000 2.384 187 Y HA -0.073 4.477 4.550 -0.000 0.000 0.289 187 Y C 1.690 177.518 175.900 -0.119 0.000 1.152 187 Y CA 1.024 58.814 58.100 -0.517 0.000 1.258 187 Y CB -0.543 37.773 38.460 -0.239 0.000 0.979 187 Y HN -0.004 nan 8.280 nan 0.000 0.549 188 E N 0.756 120.449 120.200 -0.845 0.000 2.065 188 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 188 E C 2.182 178.547 176.600 -0.392 0.000 0.960 188 E CA 0.873 56.896 56.400 -0.628 0.000 0.824 188 E CB -0.165 29.121 29.700 -0.690 0.000 0.793 188 E HN 0.439 nan 8.360 nan 0.000 0.459 189 I N 2.308 122.663 120.570 -0.358 0.000 2.151 189 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 189 I C 1.489 177.435 176.117 -0.286 0.000 1.080 189 I CA 1.213 62.352 61.300 -0.268 0.000 1.339 189 I CB -0.241 37.630 38.000 -0.214 0.000 1.039 189 I HN 0.045 nan 8.210 nan 0.000 0.409 190 D N 0.752 121.013 120.400 -0.231 0.000 2.363 190 D HA -0.080 4.560 4.640 -0.000 0.000 0.226 190 D C 1.793 177.814 176.300 -0.465 0.000 1.020 190 D CA 0.514 54.427 54.000 -0.145 0.000 0.892 190 D CB -0.148 40.842 40.800 0.317 0.000 0.900 190 D HN 0.352 nan 8.370 nan 0.000 0.531 191 K N 0.466 120.452 120.400 -0.689 0.000 2.442 191 K HA -0.074 4.245 4.320 -0.000 0.000 0.199 191 K C 1.657 177.992 176.600 -0.442 0.000 1.044 191 K CA 0.129 55.950 56.287 -0.776 0.000 0.941 191 K CB 0.197 32.398 32.500 -0.500 0.000 0.759 191 K HN 0.119 nan 8.250 nan 0.000 0.472 192 I N 0.301 120.587 120.570 -0.473 0.000 2.700 192 I HA -0.239 3.931 4.170 -0.000 0.000 0.261 192 I C 1.021 176.886 176.117 -0.420 0.000 1.219 192 I CA 1.733 62.750 61.300 -0.471 0.000 1.463 192 I CB -0.420 37.140 38.000 -0.733 0.000 1.092 192 I HN 0.230 nan 8.210 nan 0.000 0.452 193 Y N -0.876 119.386 120.300 -0.064 0.000 2.500 193 Y HA 0.131 4.681 4.550 0.000 0.000 0.246 193 Y C 2.114 178.039 175.900 0.041 0.000 1.146 193 Y CA -0.247 57.861 58.100 0.013 0.000 1.230 193 Y CB 0.070 38.550 38.460 0.033 0.000 1.214 193 Y HN 0.113 nan 8.280 nan 0.000 0.526 194 E N 1.661 121.903 120.200 0.071 0.000 2.209 194 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 194 E C 1.129 177.848 176.600 0.199 0.000 0.993 194 E CA 1.700 58.175 56.400 0.123 0.000 0.819 194 E CB 0.034 29.694 29.700 -0.068 0.000 0.745 194 E HN 0.592 nan 8.360 nan 0.000 0.477 195 D N -0.262 120.234 120.400 0.160 0.000 2.363 195 D HA -0.146 4.494 4.640 -0.000 0.000 0.226 195 D C 0.366 176.802 176.300 0.227 0.000 1.020 195 D CA 0.543 54.650 54.000 0.179 0.000 0.892 195 D CB -0.604 40.268 40.800 0.120 0.000 0.900 195 D HN 0.168 nan 8.370 nan 0.000 0.531 196 N N -0.354 118.498 118.700 0.255 0.000 2.708 196 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 196 N C -0.748 174.868 175.510 0.175 0.000 1.097 196 N CA 0.850 54.058 53.050 0.264 0.000 0.710 196 N CB -1.162 37.597 38.487 0.453 0.000 1.032 196 N HN 0.279 nan 8.380 nan 0.000 0.551 197 K N 0.324 120.795 120.400 0.119 0.000 2.466 197 K HA 0.071 4.391 4.320 -0.000 0.000 0.278 197 K C -0.705 175.882 176.600 -0.021 0.000 1.048 197 K CA 0.758 57.063 56.287 0.029 0.000 1.088 197 K CB 0.206 32.684 32.500 -0.037 0.000 0.884 197 K HN 0.212 nan 8.250 nan 0.000 0.478 198 T N 5.231 119.772 114.554 -0.023 0.000 2.887 198 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 198 T C -0.591 174.063 174.700 -0.076 0.000 1.021 198 T CA -0.826 61.254 62.100 -0.034 0.000 1.000 198 T CB 0.763 69.656 68.868 0.043 0.000 1.034 198 T HN 0.409 nan 8.240 nan 0.000 0.467 199 L N 1.724 122.892 121.223 -0.091 0.000 2.342 199 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 199 L C 0.219 177.079 176.870 -0.018 0.000 1.008 199 L CA -1.168 53.629 54.840 -0.072 0.000 0.818 199 L CB 1.859 43.848 42.059 -0.116 0.000 1.296 199 L HN 0.474 nan 8.230 nan 0.000 0.427 200 K N 0.986 121.392 120.400 0.011 0.000 2.315 200 K HA 0.116 4.436 4.320 -0.000 0.000 0.291 200 K C 0.829 177.442 176.600 0.022 0.000 1.074 200 K CA -0.087 56.213 56.287 0.020 0.000 0.936 200 K CB 0.825 33.343 32.500 0.030 0.000 1.049 200 K HN 0.659 nan 8.250 nan 0.000 0.471 201 S N 3.455 119.163 115.700 0.014 0.000 2.389 201 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 201 S C 0.825 175.442 174.600 0.029 0.000 1.052 201 S CA 1.673 59.883 58.200 0.017 0.000 1.053 201 S CB -0.158 63.047 63.200 0.008 0.000 0.886 201 S HN 0.705 nan 8.310 nan 0.000 0.456 202 D N 0.700 121.117 120.400 0.028 0.000 2.363 202 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 202 D C 0.723 177.047 176.300 0.040 0.000 0.994 202 D CA 0.539 54.559 54.000 0.032 0.000 0.890 202 D CB -0.231 40.585 40.800 0.027 0.000 0.906 202 D HN 0.310 nan 8.370 nan 0.000 0.530 203 D N -0.331 120.096 120.400 0.045 0.000 2.349 203 D HA 0.114 4.754 4.640 -0.000 0.000 0.214 203 D C 0.681 177.023 176.300 0.071 0.000 1.063 203 D CA -0.097 53.935 54.000 0.054 0.000 0.847 203 D CB 0.780 41.612 40.800 0.054 0.000 0.933 203 D HN 0.247 nan 8.370 nan 0.000 0.513 204 I N 0.688 121.303 120.570 0.073 0.000 2.496 204 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 204 I C 1.587 177.765 176.117 0.102 0.000 1.080 204 I CA -0.033 61.323 61.300 0.094 0.000 1.404 204 I CB 1.688 39.744 38.000 0.095 0.000 1.403 204 I HN -0.155 nan 8.210 nan 0.000 0.539 205 S N 5.355 121.127 115.700 0.119 0.000 2.324 205 S HA 0.041 4.511 4.470 -0.000 0.000 0.210 205 S C 0.257 175.009 174.600 0.253 0.000 1.027 205 S CA 0.585 58.893 58.200 0.180 0.000 0.945 205 S CB 0.134 63.480 63.200 0.243 0.000 0.908 205 S HN 0.845 nan 8.310 nan 0.000 0.496 206 H N -1.646 117.462 119.070 0.063 0.000 2.876 206 H HA 0.449 5.005 4.556 -0.000 0.000 0.284 206 H C -1.723 173.624 175.328 0.031 0.000 1.445 206 H CA -0.912 55.162 56.048 0.044 0.000 1.141 206 H CB 0.009 29.788 29.762 0.028 0.000 1.816 206 H HN 0.317 nan 8.280 nan 0.000 0.511 207 I N 1.037 121.578 120.570 -0.048 0.000 2.530 207 I HA 0.267 4.437 4.170 -0.000 0.000 0.297 207 I C -0.822 175.251 176.117 -0.072 0.000 1.011 207 I CA -0.566 60.608 61.300 -0.210 0.000 1.107 207 I CB 1.867 39.718 38.000 -0.248 0.000 1.285 207 I HN 0.366 nan 8.210 nan 0.000 0.436 208 D N 4.980 125.298 120.400 -0.136 0.000 2.492 208 D HA 0.451 5.091 4.640 -0.000 0.000 0.248 208 D C -0.935 175.339 176.300 -0.044 0.000 1.101 208 D CA -0.120 53.894 54.000 0.024 0.000 0.840 208 D CB 2.607 43.453 40.800 0.077 0.000 1.209 208 D HN 0.001 nan 8.370 nan 0.000 0.524 209 V N 3.405 123.322 119.914 0.005 0.000 2.495 209 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 209 V C -0.039 176.054 176.094 -0.002 0.000 1.031 209 V CA -0.798 61.470 62.300 -0.054 0.000 0.871 209 V CB 1.827 33.580 31.823 -0.117 0.000 0.988 209 V HN 0.397 nan 8.190 nan 0.000 0.432 210 N N 4.963 123.628 118.700 -0.058 0.000 2.448 210 N HA 0.600 5.340 4.740 -0.000 0.000 0.279 210 N C -1.362 173.965 175.510 -0.305 0.000 1.025 210 N CA -0.374 52.583 53.050 -0.155 0.000 0.898 210 N CB 2.433 40.888 38.487 -0.054 0.000 1.303 210 N HN 0.498 nan 8.380 nan 0.000 0.495 211 L N 2.244 123.163 121.223 -0.507 0.000 2.333 211 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 211 L C -1.135 175.335 176.870 -0.665 0.000 1.010 211 L CA -0.891 53.705 54.840 -0.406 0.000 0.818 211 L CB 1.259 43.108 42.059 -0.349 0.000 1.306 211 L HN 0.396 nan 8.230 nan 0.000 0.430 212 Y N -0.777 119.534 120.300 0.017 0.000 2.406 212 Y HA 0.355 4.905 4.550 0.000 0.000 0.340 212 Y C 0.546 176.469 175.900 0.038 0.000 0.975 212 Y CA -0.986 57.130 58.100 0.026 0.000 1.056 212 Y CB 2.207 40.684 38.460 0.029 0.000 1.210 212 Y HN 0.586 nan 8.280 nan 0.000 0.448 213 T N -1.547 113.098 114.554 0.152 0.000 2.868 213 T HA 0.491 4.841 4.350 -0.000 0.000 0.292 213 T C 0.342 175.100 174.700 0.097 0.000 1.028 213 T CA -0.692 61.471 62.100 0.105 0.000 1.059 213 T CB 0.616 69.530 68.868 0.077 0.000 0.991 213 T HN 0.858 nan 8.240 nan 0.000 0.531 214 K N 1.366 121.807 120.400 0.067 0.000 2.511 214 K HA 0.193 4.513 4.320 -0.000 0.000 0.277 214 K C 0.252 176.875 176.600 0.039 0.000 1.025 214 K CA 0.660 56.973 56.287 0.043 0.000 1.112 214 K CB -1.187 31.332 32.500 0.032 0.000 0.859 214 K HN 0.895 nan 8.250 nan 0.000 0.485 215 K N 0.000 120.417 120.400 0.028 0.000 2.780 215 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 215 K CA 0.000 56.298 56.287 0.018 0.000 0.838 215 K CB 0.000 32.515 32.500 0.025 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543