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 1stn_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.686 176.600 0.143 0.000 0.988 6 K CA 0.000 56.335 56.287 0.080 0.000 0.838 6 K CB 0.000 32.538 32.500 0.063 0.000 1.064 7 L N 1.812 123.121 121.223 0.144 0.000 2.357 7 L HA 0.502 4.834 4.340 -0.014 0.000 0.273 7 L C 0.027 177.037 176.870 0.233 0.000 1.080 7 L CA -0.647 54.310 54.840 0.196 0.000 0.803 7 L CB 0.582 42.734 42.059 0.155 0.000 1.174 7 L HN 0.755 nan 8.230 nan 0.000 0.443 8 H N -0.636 118.498 119.070 0.107 0.000 2.821 8 H HA 0.552 5.100 4.556 -0.013 0.000 0.373 8 H C -1.414 173.963 175.328 0.081 0.000 1.165 8 H CA -1.194 54.897 56.048 0.071 0.000 1.154 8 H CB 1.461 31.264 29.762 0.067 0.000 1.765 8 H HN 0.327 nan 8.280 nan 0.000 0.549 9 K N 1.798 122.178 120.400 -0.034 0.000 2.172 9 K HA 0.289 4.601 4.320 -0.014 0.000 0.276 9 K C -0.734 175.865 176.600 -0.003 0.000 1.013 9 K CA -0.608 55.627 56.287 -0.087 0.000 0.913 9 K CB 1.416 33.819 32.500 -0.160 0.000 1.055 9 K HN 0.651 nan 8.250 nan 0.000 0.461 10 E N 2.754 122.964 120.200 0.017 0.000 2.288 10 E HA 0.312 4.654 4.350 -0.014 0.000 0.268 10 E C -2.546 174.115 176.600 0.103 0.000 0.885 10 E CA -2.339 54.135 56.400 0.123 0.000 0.767 10 E CB 1.840 31.706 29.700 0.277 0.000 1.220 10 E HN 0.306 nan 8.360 nan 0.000 0.427 11 P HA 0.257 nan 4.420 nan 0.000 0.274 11 P C -1.289 176.078 177.300 0.112 0.000 1.231 11 P CA -0.199 62.943 63.100 0.070 0.000 0.790 11 P CB 0.999 32.728 31.700 0.049 0.000 0.951 12 A N 1.170 124.031 122.820 0.068 0.000 2.602 12 A HA 0.757 5.068 4.320 -0.014 0.000 0.290 12 A C -1.079 176.529 177.584 0.041 0.000 1.114 12 A CA -0.425 51.663 52.037 0.086 0.000 0.683 12 A CB 1.048 20.070 19.000 0.036 0.000 1.281 12 A HN 0.404 nan 8.150 nan 0.000 0.416 13 T N 1.138 115.723 114.554 0.051 0.000 2.861 13 T HA 0.501 4.842 4.350 -0.014 0.000 0.287 13 T C -0.486 174.234 174.700 0.033 0.000 1.003 13 T CA -0.350 61.770 62.100 0.034 0.000 0.977 13 T CB 1.189 70.080 68.868 0.039 0.000 0.996 13 T HN 0.815 nan 8.240 nan 0.000 0.448 14 L N 3.923 125.157 121.223 0.017 0.000 2.453 14 L HA 0.345 4.677 4.340 -0.014 0.000 0.272 14 L C 0.385 177.274 176.870 0.032 0.000 1.182 14 L CA 0.638 55.489 54.840 0.019 0.000 0.858 14 L CB -0.065 41.997 42.059 0.005 0.000 1.120 14 L HN 0.760 nan 8.230 nan 0.000 0.474 15 I N 2.433 123.029 120.570 0.043 0.000 3.196 15 I HA 0.226 4.387 4.170 -0.014 0.000 0.248 15 I C 0.339 176.477 176.117 0.034 0.000 1.105 15 I CA -0.045 61.282 61.300 0.044 0.000 1.482 15 I CB 0.125 38.161 38.000 0.060 0.000 1.400 15 I HN 0.568 nan 8.210 nan 0.000 0.464 16 K N 0.923 121.346 120.400 0.038 0.000 2.572 16 K HA 0.567 4.879 4.320 -0.014 0.000 0.263 16 K C -1.777 174.842 176.600 0.031 0.000 0.932 16 K CA -0.607 55.698 56.287 0.029 0.000 0.838 16 K CB 2.068 34.586 32.500 0.029 0.000 1.366 16 K HN 0.055 nan 8.250 nan 0.000 0.425 17 A N 4.497 127.331 122.820 0.023 0.000 2.320 17 A HA 0.425 4.736 4.320 -0.014 0.000 0.287 17 A C 0.617 178.216 177.584 0.025 0.000 1.181 17 A CA -0.459 51.593 52.037 0.025 0.000 0.831 17 A CB -0.037 18.974 19.000 0.018 0.000 1.102 17 A HN 0.755 nan 8.150 nan 0.000 0.513 18 I N 0.337 120.923 120.570 0.027 0.000 3.039 18 I HA 0.158 4.319 4.170 -0.014 0.000 0.270 18 I C 0.445 176.573 176.117 0.018 0.000 1.150 18 I CA 0.571 61.883 61.300 0.020 0.000 1.448 18 I CB 0.302 38.312 38.000 0.017 0.000 1.197 18 I HN 0.623 nan 8.210 nan 0.000 0.450 19 D N -1.307 119.108 120.400 0.024 0.000 2.768 19 D HA 0.270 4.902 4.640 -0.014 0.000 0.327 19 D C 0.652 176.976 176.300 0.039 0.000 1.302 19 D CA 0.103 54.119 54.000 0.027 0.000 0.897 19 D CB 1.066 41.875 40.800 0.016 0.000 1.420 19 D HN -0.041 nan 8.370 nan 0.000 0.494 20 G N -0.218 108.609 108.800 0.044 0.000 2.442 20 G HA2 -0.197 3.755 3.960 -0.014 0.000 0.219 20 G HA3 -0.197 3.755 3.960 -0.014 0.000 0.219 20 G C 0.737 175.668 174.900 0.051 0.000 1.141 20 G CA 1.627 46.761 45.100 0.057 0.000 0.763 20 G HN 0.580 nan 8.290 nan 0.000 0.554 21 D N -1.315 119.108 120.400 0.038 0.000 2.395 21 D HA 0.148 4.780 4.640 -0.014 0.000 0.213 21 D C 0.280 176.603 176.300 0.038 0.000 1.110 21 D CA -0.017 54.005 54.000 0.036 0.000 0.835 21 D CB 0.104 40.922 40.800 0.030 0.000 0.965 21 D HN 0.048 nan 8.370 nan 0.000 0.505 22 T N 0.251 114.828 114.554 0.038 0.000 2.921 22 T HA 0.561 4.902 4.350 -0.014 0.000 0.297 22 T C -0.678 174.057 174.700 0.057 0.000 1.013 22 T CA -0.733 61.396 62.100 0.048 0.000 0.990 22 T CB 2.315 71.196 68.868 0.022 0.000 1.023 22 T HN 0.121 nan 8.240 nan 0.000 0.447 23 V N 0.480 120.447 119.914 0.088 0.000 2.925 23 V HA 0.800 4.912 4.120 -0.014 0.000 0.311 23 V C -0.901 175.277 176.094 0.140 0.000 1.104 23 V CA -1.223 61.127 62.300 0.083 0.000 0.954 23 V CB 2.117 33.969 31.823 0.047 0.000 1.022 23 V HN 0.772 nan 8.190 nan 0.000 0.427 24 K N 3.166 123.633 120.400 0.111 0.000 2.213 24 K HA 0.811 5.122 4.320 -0.014 0.000 0.270 24 K C -1.289 175.399 176.600 0.147 0.000 1.002 24 K CA -0.543 55.828 56.287 0.140 0.000 0.868 24 K CB 1.203 33.756 32.500 0.088 0.000 1.093 24 K HN 0.844 nan 8.250 nan 0.000 0.454 25 L N 3.230 124.587 121.223 0.223 0.000 2.350 25 L HA 0.535 4.867 4.340 -0.014 0.000 0.260 25 L C -0.657 176.345 176.870 0.220 0.000 1.015 25 L CA -1.441 53.503 54.840 0.173 0.000 0.821 25 L CB 1.857 43.973 42.059 0.095 0.000 1.370 25 L HN 0.582 nan 8.230 nan 0.000 0.416 26 M N 2.236 121.934 119.600 0.165 0.000 2.084 26 M HA 0.296 4.768 4.480 -0.014 0.000 0.351 26 M C -1.515 174.927 176.300 0.237 0.000 1.240 26 M CA -0.009 55.392 55.300 0.167 0.000 1.083 26 M CB 0.203 32.862 32.600 0.098 0.000 1.593 26 M HN 0.351 nan 8.290 nan 0.000 0.463 27 Y N 4.925 125.318 120.300 0.154 0.000 2.332 27 Y HA 0.395 4.937 4.550 -0.013 0.000 0.326 27 Y C -0.317 175.672 175.900 0.149 0.000 0.978 27 Y CA -0.924 57.284 58.100 0.180 0.000 1.205 27 Y CB 0.830 39.499 38.460 0.349 0.000 1.131 27 Y HN 0.812 nan 8.280 nan 0.000 0.462 28 K N 4.930 125.097 120.400 -0.388 0.000 3.257 28 K HA -0.202 4.110 4.320 -0.014 0.000 0.270 28 K C 0.892 177.421 176.600 -0.120 0.000 0.984 28 K CA 0.991 57.081 56.287 -0.328 0.000 0.739 28 K CB -1.437 30.759 32.500 -0.506 0.000 1.351 28 K HN 1.348 nan 8.250 nan 0.000 0.463 29 G N 0.017 108.790 108.800 -0.045 0.000 2.175 29 G HA2 -0.380 3.571 3.960 -0.014 0.000 0.265 29 G HA3 -0.380 3.571 3.960 -0.014 0.000 0.265 29 G C -0.182 174.733 174.900 0.025 0.000 0.979 29 G CA 1.117 46.215 45.100 -0.003 0.000 0.663 29 G HN 0.651 nan 8.290 nan 0.000 0.533 30 Q N -0.808 119.024 119.800 0.054 0.000 2.359 30 Q HA 0.704 5.035 4.340 -0.014 0.000 0.274 30 Q C -3.253 172.828 176.000 0.134 0.000 1.074 30 Q CA -2.643 53.209 55.803 0.081 0.000 0.810 30 Q CB 2.714 31.495 28.738 0.072 0.000 1.342 30 Q HN 0.151 nan 8.270 nan 0.000 0.427 31 P HA 0.181 nan 4.420 nan 0.000 0.276 31 P C -0.964 176.413 177.300 0.128 0.000 1.235 31 P CA 0.177 63.350 63.100 0.121 0.000 0.772 31 P CB 0.610 32.358 31.700 0.081 0.000 0.871 32 M N 1.158 120.858 119.600 0.167 0.000 2.520 32 M HA 0.290 4.762 4.480 -0.014 0.000 0.283 32 M C -0.622 175.731 176.300 0.088 0.000 1.237 32 M CA -0.433 54.916 55.300 0.082 0.000 0.885 32 M CB 2.888 35.517 32.600 0.050 0.000 1.727 32 M HN 0.090 nan 8.290 nan 0.000 0.468 33 T N 1.857 116.392 114.554 -0.032 0.000 2.799 33 T HA 0.646 4.988 4.350 -0.014 0.000 0.286 33 T C -1.096 173.538 174.700 -0.111 0.000 0.973 33 T CA -0.114 61.996 62.100 0.017 0.000 1.035 33 T CB 0.396 69.261 68.868 -0.006 0.000 0.932 33 T HN 0.237 nan 8.240 nan 0.000 0.469 34 F N 1.972 121.917 119.950 -0.009 0.000 2.495 34 F HA 0.635 5.154 4.527 -0.015 0.000 0.327 34 F C 0.381 176.163 175.800 -0.030 0.000 1.103 34 F CA -1.204 56.776 58.000 -0.033 0.000 0.949 34 F CB 1.687 40.637 39.000 -0.083 0.000 1.142 34 F HN 0.282 nan 8.300 nan 0.000 0.457 35 R N 3.302 123.872 120.500 0.117 0.000 2.393 35 R HA 0.530 4.861 4.340 -0.014 0.000 0.310 35 R C -1.474 174.864 176.300 0.064 0.000 0.968 35 R CA -0.417 55.724 56.100 0.068 0.000 0.867 35 R CB 0.580 30.902 30.300 0.036 0.000 1.124 35 R HN 0.733 nan 8.270 nan 0.000 0.450 36 L N 5.661 126.910 121.223 0.042 0.000 2.477 36 L HA 0.151 4.482 4.340 -0.014 0.000 0.272 36 L C 0.407 177.269 176.870 -0.013 0.000 1.157 36 L CA -0.115 54.730 54.840 0.008 0.000 0.889 36 L CB 0.293 42.365 42.059 0.020 0.000 1.158 36 L HN 0.547 nan 8.230 nan 0.000 0.473 37 L N 5.195 126.357 121.223 -0.103 0.000 2.461 37 L HA 0.016 4.348 4.340 -0.014 0.000 0.272 37 L C 1.103 177.978 176.870 0.008 0.000 1.197 37 L CA 0.048 54.809 54.840 -0.131 0.000 0.836 37 L CB 0.529 42.287 42.059 -0.501 0.000 1.105 37 L HN 0.689 nan 8.230 nan 0.000 0.477 38 L N 1.722 122.984 121.223 0.065 0.000 4.813 38 L HA -0.210 4.121 4.340 -0.014 0.000 0.434 38 L C -0.225 176.707 176.870 0.103 0.000 1.106 38 L CA 0.374 55.285 54.840 0.117 0.000 0.991 38 L CB -1.964 40.209 42.059 0.190 0.000 2.005 38 L HN 0.548 nan 8.230 nan 0.000 0.817 39 V N -4.460 115.503 119.914 0.082 0.000 2.914 39 V HA 0.838 4.950 4.120 -0.014 0.000 0.314 39 V C -0.542 175.587 176.094 0.059 0.000 1.084 39 V CA -0.761 61.578 62.300 0.065 0.000 0.963 39 V CB 2.742 34.594 31.823 0.048 0.000 1.025 39 V HN 0.053 nan 8.190 nan 0.000 0.432 40 D N 2.643 123.072 120.400 0.048 0.000 2.481 40 D HA 0.593 5.225 4.640 -0.014 0.000 0.246 40 D C 0.063 176.367 176.300 0.006 0.000 1.109 40 D CA 0.081 54.106 54.000 0.041 0.000 0.845 40 D CB 2.076 42.908 40.800 0.053 0.000 1.160 40 D HN 1.045 nan 8.370 nan 0.000 0.534 41 T N -0.955 113.603 114.554 0.007 0.000 2.945 41 T HA 0.707 5.049 4.350 -0.014 0.000 0.286 41 T C -2.678 172.022 174.700 -0.000 0.000 1.025 41 T CA -2.289 59.802 62.100 -0.015 0.000 1.039 41 T CB 1.724 70.590 68.868 -0.002 0.000 1.068 41 T HN -0.098 nan 8.240 nan 0.000 0.497 42 P HA 0.323 nan 4.420 nan 0.000 0.271 42 P C -0.498 176.821 177.300 0.033 0.000 1.216 42 P CA -0.274 62.832 63.100 0.009 0.000 0.776 42 P CB 0.394 32.111 31.700 0.028 0.000 0.881 43 E N 0.108 120.340 120.200 0.053 0.000 2.222 43 E HA 0.318 4.659 4.350 -0.014 0.000 0.267 43 E C 0.596 177.231 176.600 0.057 0.000 0.963 43 E CA -0.540 55.899 56.400 0.065 0.000 0.837 43 E CB 1.035 30.797 29.700 0.104 0.000 1.183 43 E HN 0.430 nan 8.360 nan 0.000 0.403 44 T N -2.212 112.368 114.554 0.043 0.000 2.990 44 T HA 0.055 4.396 4.350 -0.014 0.000 0.250 44 T C 0.584 175.303 174.700 0.033 0.000 1.041 44 T CA -0.131 61.988 62.100 0.031 0.000 1.010 44 T CB 0.066 68.947 68.868 0.020 0.000 1.003 44 T HN 0.409 nan 8.240 nan 0.000 0.499 45 K N 1.353 121.771 120.400 0.030 0.000 3.237 45 K HA 0.219 4.530 4.320 -0.014 0.000 0.197 45 K C -0.495 176.097 176.600 -0.014 0.000 1.133 45 K CA -0.715 55.575 56.287 0.004 0.000 0.944 45 K CB 0.086 32.574 32.500 -0.019 0.000 0.952 45 K HN 0.349 nan 8.250 nan 0.000 0.515 46 H N 2.604 121.658 119.070 -0.027 0.000 2.848 46 H HA 0.085 4.636 4.556 -0.010 0.000 0.317 46 H C -1.750 173.560 175.328 -0.030 0.000 1.046 46 H CA -1.168 54.864 56.048 -0.028 0.000 1.470 46 H CB 1.497 31.247 29.762 -0.021 0.000 1.483 46 H HN 0.053 nan 8.280 nan 0.000 0.548 47 P HA -0.105 nan 4.420 nan 0.000 0.218 47 P C 0.714 177.946 177.300 -0.113 0.000 1.148 47 P CA 1.614 64.529 63.100 -0.309 0.000 0.822 47 P CB 0.429 31.929 31.700 -0.333 0.000 0.784 48 K N -1.071 119.354 120.400 0.042 0.000 2.306 48 K HA 0.138 4.450 4.320 -0.014 0.000 0.200 48 K C 1.829 178.560 176.600 0.217 0.000 1.083 48 K CA 0.544 56.941 56.287 0.183 0.000 0.959 48 K CB 0.195 32.835 32.500 0.233 0.000 0.994 48 K HN 0.015 nan 8.250 nan 0.000 0.492 49 K N 0.185 120.840 120.400 0.424 0.000 2.314 49 K HA 0.128 4.440 4.320 -0.014 0.000 0.198 49 K C 1.091 177.750 176.600 0.098 0.000 1.045 49 K CA 0.628 56.979 56.287 0.107 0.000 0.988 49 K CB 0.598 32.976 32.500 -0.204 0.000 0.783 49 K HN 0.291 nan 8.250 nan 0.000 0.484 50 G N 1.095 109.995 108.800 0.167 0.000 2.779 50 G HA2 -0.293 3.659 3.960 -0.014 0.000 0.284 50 G HA3 -0.293 3.659 3.960 -0.014 0.000 0.284 50 G C -0.355 174.587 174.900 0.069 0.000 1.326 50 G CA -0.120 45.028 45.100 0.081 0.000 0.983 50 G HN 0.034 nan 8.290 nan 0.000 0.555 51 V N 2.962 122.891 119.914 0.025 0.000 2.333 51 V HA 0.503 4.615 4.120 -0.014 0.000 0.274 51 V C 0.367 176.449 176.094 -0.021 0.000 1.028 51 V CA -0.235 62.069 62.300 0.007 0.000 0.851 51 V CB 0.966 32.786 31.823 -0.006 0.000 1.000 51 V HN 0.612 nan 8.190 nan 0.000 0.456 52 E N 2.954 123.138 120.200 -0.026 0.000 2.280 52 E HA 0.357 4.699 4.350 -0.014 0.000 0.261 52 E C -0.237 176.329 176.600 -0.056 0.000 1.088 52 E CA -0.972 55.394 56.400 -0.056 0.000 0.915 52 E CB 1.460 31.120 29.700 -0.066 0.000 1.141 52 E HN 0.514 nan 8.360 nan 0.000 0.433 53 K N 1.110 121.464 120.400 -0.076 0.000 2.416 53 K HA -0.071 4.240 4.320 -0.014 0.000 0.283 53 K C -0.935 175.626 176.600 -0.065 0.000 1.037 53 K CA 0.288 56.484 56.287 -0.152 0.000 0.995 53 K CB 0.049 32.452 32.500 -0.163 0.000 0.938 53 K HN 0.591 nan 8.250 nan 0.000 0.475 54 Y N 0.638 120.902 120.300 -0.061 0.000 4.936 54 Y HA -0.260 4.284 4.550 -0.010 0.000 0.266 54 Y C 1.350 177.219 175.900 -0.051 0.000 0.909 54 Y CA 1.026 59.087 58.100 -0.066 0.000 1.828 54 Y CB -1.960 36.437 38.460 -0.104 0.000 1.283 54 Y HN 0.890 nan 8.280 nan 0.000 0.511 55 G N 0.017 108.851 108.800 0.056 0.000 2.433 55 G HA2 -0.180 3.771 3.960 -0.014 0.000 0.216 55 G HA3 -0.180 3.771 3.960 -0.014 0.000 0.216 55 G C -0.547 174.379 174.900 0.042 0.000 1.186 55 G CA 1.635 46.760 45.100 0.040 0.000 0.779 55 G HN 0.394 nan 8.290 nan 0.000 0.543 56 P HA 0.008 nan 4.420 nan 0.000 0.217 56 P C 1.465 178.798 177.300 0.056 0.000 1.150 56 P CA 1.242 64.359 63.100 0.028 0.000 0.832 56 P CB 0.099 31.801 31.700 0.003 0.000 0.787 57 E N -0.272 119.973 120.200 0.076 0.000 2.072 57 E HA -0.115 4.227 4.350 -0.014 0.000 0.191 57 E C 2.142 178.822 176.600 0.134 0.000 0.985 57 E CA 1.523 57.993 56.400 0.117 0.000 0.801 57 E CB -1.185 28.618 29.700 0.171 0.000 0.750 57 E HN 0.116 nan 8.360 nan 0.000 0.452 58 A N 0.230 123.111 122.820 0.101 0.000 1.930 58 A HA -0.172 4.140 4.320 -0.014 0.000 0.217 58 A C 2.303 179.964 177.584 0.127 0.000 1.175 58 A CA 1.722 53.808 52.037 0.081 0.000 0.627 58 A CB -0.749 18.266 19.000 0.024 0.000 0.815 58 A HN 0.239 nan 8.150 nan 0.000 0.443 59 S N -0.374 115.382 115.700 0.094 0.000 2.356 59 S HA -0.061 4.400 4.470 -0.014 0.000 0.223 59 S C 2.186 176.840 174.600 0.089 0.000 1.032 59 S CA 1.609 59.856 58.200 0.079 0.000 1.005 59 S CB -0.438 62.793 63.200 0.052 0.000 0.867 59 S HN 0.793 nan 8.310 nan 0.000 0.449 60 A N 0.261 123.139 122.820 0.097 0.000 1.930 60 A HA 0.040 4.352 4.320 -0.014 0.000 0.217 60 A C 1.935 179.577 177.584 0.096 0.000 1.175 60 A CA 1.365 53.450 52.037 0.079 0.000 0.627 60 A CB -0.981 18.063 19.000 0.073 0.000 0.815 60 A HN 0.637 nan 8.150 nan 0.000 0.443 61 F N 1.381 121.337 119.950 0.010 0.000 2.046 61 F HA -0.199 4.320 4.527 -0.012 0.000 0.297 61 F C 2.589 178.389 175.800 0.000 0.000 1.123 61 F CA 2.494 60.497 58.000 0.006 0.000 1.199 61 F CB -0.696 38.307 39.000 0.005 0.000 0.972 61 F HN 0.219 nan 8.300 nan 0.000 0.474 62 T N 0.495 115.190 114.554 0.234 0.000 2.665 62 T HA -0.297 4.044 4.350 -0.014 0.000 0.268 62 T C 1.984 176.683 174.700 -0.002 0.000 1.035 62 T CA 1.921 64.088 62.100 0.112 0.000 1.151 62 T CB -0.433 68.506 68.868 0.118 0.000 0.862 62 T HN 0.250 nan 8.240 nan 0.000 0.438 63 K N 1.046 121.450 120.400 0.006 0.000 2.009 63 K HA -0.175 4.137 4.320 -0.014 0.000 0.210 63 K C 2.403 178.972 176.600 -0.052 0.000 1.049 63 K CA 1.633 57.912 56.287 -0.014 0.000 0.929 63 K CB -0.143 32.358 32.500 0.002 0.000 0.714 63 K HN 0.183 nan 8.250 nan 0.000 0.440 64 K N 0.433 120.781 120.400 -0.088 0.000 2.032 64 K HA -0.183 4.129 4.320 -0.014 0.000 0.209 64 K C 2.269 178.777 176.600 -0.153 0.000 1.048 64 K CA 1.862 58.074 56.287 -0.124 0.000 0.927 64 K CB -0.131 32.267 32.500 -0.170 0.000 0.712 64 K HN 0.227 nan 8.250 nan 0.000 0.441 65 M N 0.651 120.117 119.600 -0.223 0.000 2.117 65 M HA -0.160 4.312 4.480 -0.014 0.000 0.262 65 M C 1.863 178.100 176.300 -0.106 0.000 1.065 65 M CA 1.777 56.955 55.300 -0.205 0.000 1.114 65 M CB 0.100 32.531 32.600 -0.282 0.000 1.361 65 M HN 0.147 nan 8.290 nan 0.000 0.408 66 V N -3.062 116.807 119.914 -0.075 0.000 2.649 66 V HA -0.044 4.068 4.120 -0.014 0.000 0.248 66 V C 1.615 177.686 176.094 -0.038 0.000 1.054 66 V CA 1.457 63.729 62.300 -0.046 0.000 1.073 66 V CB -1.020 30.783 31.823 -0.033 0.000 0.699 66 V HN 0.474 nan 8.190 nan 0.000 0.463 67 E N 1.158 121.333 120.200 -0.041 0.000 2.208 67 E HA -0.091 4.251 4.350 -0.014 0.000 0.193 67 E C 1.632 178.214 176.600 -0.031 0.000 0.988 67 E CA 1.377 57.759 56.400 -0.029 0.000 0.828 67 E CB -0.198 29.486 29.700 -0.026 0.000 0.763 67 E HN 0.761 nan 8.360 nan 0.000 0.478 68 N N 0.101 118.774 118.700 -0.044 0.000 2.336 68 N HA 0.097 4.829 4.740 -0.014 0.000 0.189 68 N C -0.173 175.317 175.510 -0.033 0.000 1.113 68 N CA -0.454 52.572 53.050 -0.040 0.000 0.858 68 N CB 0.581 39.036 38.487 -0.054 0.000 0.970 68 N HN -0.009 nan 8.380 nan 0.000 0.471 69 A N 0.915 123.717 122.820 -0.030 0.000 2.322 69 A HA 0.196 4.508 4.320 -0.014 0.000 0.269 69 A C 0.970 178.547 177.584 -0.012 0.000 1.094 69 A CA -0.299 51.726 52.037 -0.020 0.000 0.807 69 A CB 0.693 19.682 19.000 -0.018 0.000 1.047 69 A HN 0.140 nan 8.150 nan 0.000 0.487 70 K N 0.397 120.792 120.400 -0.008 0.000 2.166 70 K HA 0.056 4.368 4.320 -0.014 0.000 0.201 70 K C -0.133 176.467 176.600 -0.001 0.000 1.052 70 K CA 0.964 57.248 56.287 -0.004 0.000 0.969 70 K CB 0.048 32.546 32.500 -0.003 0.000 0.761 70 K HN 0.578 nan 8.250 nan 0.000 0.459 71 K N 1.075 121.475 120.400 0.001 0.000 2.443 71 K HA 0.438 4.750 4.320 -0.014 0.000 0.252 71 K C -1.004 175.600 176.600 0.007 0.000 0.933 71 K CA -0.348 55.941 56.287 0.004 0.000 0.792 71 K CB 2.480 34.982 32.500 0.004 0.000 1.185 71 K HN -0.091 nan 8.250 nan 0.000 0.425 72 I N 2.324 122.895 120.570 0.003 0.000 2.493 72 I HA 0.295 4.456 4.170 -0.014 0.000 0.298 72 I C -0.362 175.754 176.117 -0.002 0.000 0.998 72 I CA -0.563 60.735 61.300 -0.002 0.000 1.137 72 I CB 1.823 39.805 38.000 -0.029 0.000 1.310 72 I HN 0.517 nan 8.210 nan 0.000 0.445 73 E N 4.604 124.813 120.200 0.015 0.000 2.317 73 E HA 0.567 4.909 4.350 -0.014 0.000 0.270 73 E C -1.363 175.224 176.600 -0.022 0.000 0.885 73 E CA -0.875 55.525 56.400 -0.001 0.000 0.760 73 E CB 3.133 32.822 29.700 -0.018 0.000 1.227 73 E HN 0.384 nan 8.360 nan 0.000 0.434 74 V N -1.029 118.805 119.914 -0.132 0.000 2.715 74 V HA 0.644 4.756 4.120 -0.014 0.000 0.310 74 V C -0.505 175.456 176.094 -0.222 0.000 1.054 74 V CA -0.661 61.448 62.300 -0.319 0.000 0.928 74 V CB 1.731 33.103 31.823 -0.751 0.000 1.007 74 V HN 0.821 nan 8.190 nan 0.000 0.437 75 E N 2.991 123.098 120.200 -0.154 0.000 2.283 75 E HA 0.490 4.832 4.350 -0.014 0.000 0.258 75 E C -1.637 174.955 176.600 -0.014 0.000 0.893 75 E CA -0.631 55.774 56.400 0.008 0.000 0.798 75 E CB 1.302 31.203 29.700 0.334 0.000 1.242 75 E HN 0.658 nan 8.360 nan 0.000 0.414 76 F N 2.103 122.089 119.950 0.060 0.000 2.406 76 F HA 0.196 4.715 4.527 -0.013 0.000 0.327 76 F C 1.315 177.185 175.800 0.117 0.000 1.153 76 F CA -0.039 57.992 58.000 0.053 0.000 1.218 76 F CB 0.589 39.604 39.000 0.025 0.000 1.215 76 F HN 0.493 nan 8.300 nan 0.000 0.570 77 D N 0.474 121.047 120.400 0.288 0.000 2.496 77 D HA 0.187 4.818 4.640 -0.014 0.000 0.283 77 D C 0.725 177.133 176.300 0.179 0.000 1.214 77 D CA -0.168 53.980 54.000 0.246 0.000 1.089 77 D CB 0.819 41.738 40.800 0.198 0.000 1.141 77 D HN 0.419 nan 8.370 nan 0.000 0.580 78 K N -0.706 119.771 120.400 0.128 0.000 2.418 78 K HA 0.210 4.521 4.320 -0.014 0.000 0.195 78 K C 1.036 177.677 176.600 0.069 0.000 1.035 78 K CA 0.057 56.399 56.287 0.092 0.000 1.003 78 K CB 0.449 32.992 32.500 0.071 0.000 0.793 78 K HN 0.284 nan 8.250 nan 0.000 0.494 79 G N 1.063 109.904 108.800 0.067 0.000 2.849 79 G HA2 0.034 3.986 3.960 -0.014 0.000 0.174 79 G HA3 0.034 3.986 3.960 -0.014 0.000 0.174 79 G C -0.683 174.232 174.900 0.025 0.000 1.370 79 G CA -0.562 44.565 45.100 0.045 0.000 1.040 79 G HN 0.091 nan 8.290 nan 0.000 0.582 80 Q N 0.057 119.864 119.800 0.012 0.000 2.361 80 Q HA 0.165 4.497 4.340 -0.014 0.000 0.276 80 Q C 0.176 176.174 176.000 -0.004 0.000 1.022 80 Q CA 0.230 56.024 55.803 -0.015 0.000 0.898 80 Q CB 1.327 30.048 28.738 -0.028 0.000 1.246 80 Q HN 0.593 nan 8.270 nan 0.000 0.410 81 R N 0.493 120.962 120.500 -0.052 0.000 2.334 81 R HA 0.101 4.432 4.340 -0.014 0.000 0.212 81 R C 0.299 176.602 176.300 0.005 0.000 0.897 81 R CA 0.781 56.858 56.100 -0.038 0.000 1.056 81 R CB 0.590 30.645 30.300 -0.409 0.000 1.046 81 R HN 0.869 nan 8.270 nan 0.000 0.513 82 T N -1.076 113.455 114.554 -0.038 0.000 2.900 82 T HA 0.298 4.640 4.350 -0.014 0.000 0.295 82 T C -0.679 173.994 174.700 -0.045 0.000 1.044 82 T CA -1.168 60.903 62.100 -0.048 0.000 0.995 82 T CB 2.390 71.214 68.868 -0.074 0.000 1.072 82 T HN -0.002 nan 8.240 nan 0.000 0.473 83 D N 0.854 121.233 120.400 -0.035 0.000 2.511 83 D HA 0.226 4.858 4.640 -0.014 0.000 0.276 83 D C 1.290 177.544 176.300 -0.077 0.000 1.220 83 D CA -0.948 53.029 54.000 -0.038 0.000 1.077 83 D CB 0.688 41.500 40.800 0.019 0.000 1.126 83 D HN 0.768 nan 8.370 nan 0.000 0.583 84 K N -1.214 119.095 120.400 -0.151 0.000 2.442 84 K HA -0.128 4.184 4.320 -0.014 0.000 0.198 84 K C 0.667 177.034 176.600 -0.389 0.000 1.042 84 K CA 0.980 57.087 56.287 -0.300 0.000 0.958 84 K CB -0.455 31.797 32.500 -0.414 0.000 0.766 84 K HN 0.383 nan 8.250 nan 0.000 0.474 85 Y N 0.342 120.609 120.300 -0.055 0.000 2.458 85 Y HA 0.277 4.820 4.550 -0.013 0.000 0.256 85 Y C 1.363 177.229 175.900 -0.056 0.000 1.159 85 Y CA 0.084 58.154 58.100 -0.050 0.000 1.261 85 Y CB 1.025 39.457 38.460 -0.047 0.000 1.119 85 Y HN 0.329 nan 8.280 nan 0.000 0.524 86 G N 0.826 109.641 108.800 0.025 0.000 2.143 86 G HA2 -0.278 3.674 3.960 -0.014 0.000 0.249 86 G HA3 -0.278 3.674 3.960 -0.014 0.000 0.249 86 G C 0.244 175.115 174.900 -0.047 0.000 0.981 86 G CA -0.396 44.694 45.100 -0.017 0.000 0.665 86 G HN 0.313 nan 8.290 nan 0.000 0.528 87 R N 0.347 120.830 120.500 -0.029 0.000 2.441 87 R HA 0.509 4.840 4.340 -0.014 0.000 0.284 87 R C 1.060 177.249 176.300 -0.186 0.000 1.070 87 R CA 0.036 56.070 56.100 -0.110 0.000 1.047 87 R CB 0.808 31.085 30.300 -0.038 0.000 1.016 87 R HN 0.273 nan 8.270 nan 0.000 0.477 88 G N 2.147 110.680 108.800 -0.444 0.000 2.483 88 G HA2 0.301 4.253 3.960 -0.014 0.000 0.248 88 G HA3 0.301 4.253 3.960 -0.014 0.000 0.248 88 G C -0.350 174.508 174.900 -0.070 0.000 1.248 88 G CA -0.615 44.231 45.100 -0.424 0.000 0.838 88 G HN 0.347 nan 8.290 nan 0.000 0.566 89 L N 1.800 123.098 121.223 0.124 0.000 2.294 89 L HA 0.661 4.993 4.340 -0.014 0.000 0.283 89 L C 0.361 177.268 176.870 0.060 0.000 1.015 89 L CA -0.411 54.479 54.840 0.083 0.000 0.831 89 L CB 1.155 43.243 42.059 0.049 0.000 1.217 89 L HN 0.717 nan 8.230 nan 0.000 0.420 90 A N 2.590 125.369 122.820 -0.068 0.000 2.588 90 A HA 0.751 5.063 4.320 -0.014 0.000 0.290 90 A C -1.960 175.421 177.584 -0.338 0.000 1.136 90 A CA -0.511 51.358 52.037 -0.280 0.000 0.681 90 A CB 1.107 19.862 19.000 -0.409 0.000 1.282 90 A HN 0.405 nan 8.150 nan 0.000 0.421 91 Y N 0.553 120.819 120.300 -0.056 0.000 2.320 91 Y HA 0.566 5.107 4.550 -0.015 0.000 0.334 91 Y C 0.353 176.133 175.900 -0.200 0.000 1.055 91 Y CA -0.612 57.429 58.100 -0.098 0.000 1.143 91 Y CB 1.026 39.503 38.460 0.028 0.000 1.193 91 Y HN 0.337 nan 8.280 nan 0.000 0.477 92 I N 4.064 124.541 120.570 -0.154 0.000 2.441 92 I HA 0.268 4.430 4.170 -0.014 0.000 0.295 92 I C -0.935 175.038 176.117 -0.241 0.000 0.994 92 I CA -1.419 59.783 61.300 -0.164 0.000 1.144 92 I CB 1.231 39.131 38.000 -0.166 0.000 1.314 92 I HN 0.533 nan 8.210 nan 0.000 0.445 93 Y N 3.274 123.534 120.300 -0.066 0.000 2.393 93 Y HA 0.640 5.183 4.550 -0.012 0.000 0.341 93 Y C 0.300 176.172 175.900 -0.048 0.000 0.988 93 Y CA -0.926 57.149 58.100 -0.042 0.000 1.078 93 Y CB 2.101 40.536 38.460 -0.041 0.000 1.203 93 Y HN 0.612 nan 8.280 nan 0.000 0.453 94 A N 2.529 125.404 122.820 0.091 0.000 2.285 94 A HA 0.527 4.839 4.320 -0.014 0.000 0.310 94 A C -0.519 177.095 177.584 0.050 0.000 1.266 94 A CA -0.703 51.356 52.037 0.038 0.000 0.832 94 A CB 0.029 19.024 19.000 -0.008 0.000 1.163 94 A HN 0.899 nan 8.150 nan 0.000 0.499 95 D N 2.146 122.571 120.400 0.041 0.000 2.689 95 D HA -0.214 4.418 4.640 -0.014 0.000 0.237 95 D C 1.207 177.536 176.300 0.048 0.000 1.148 95 D CA 2.425 56.443 54.000 0.029 0.000 0.656 95 D CB -1.250 39.557 40.800 0.012 0.000 1.050 95 D HN 1.876 nan 8.370 nan 0.000 0.426 96 G N -0.592 108.254 108.800 0.078 0.000 2.184 96 G HA2 -0.384 3.568 3.960 -0.014 0.000 0.264 96 G HA3 -0.384 3.568 3.960 -0.014 0.000 0.264 96 G C 0.290 175.313 174.900 0.205 0.000 0.975 96 G CA 0.851 46.009 45.100 0.097 0.000 0.642 96 G HN 0.497 nan 8.290 nan 0.000 0.536 97 K N 0.301 120.805 120.400 0.172 0.000 2.211 97 K HA 0.564 4.876 4.320 -0.014 0.000 0.275 97 K C 0.437 177.066 176.600 0.048 0.000 1.024 97 K CA -0.692 55.668 56.287 0.122 0.000 0.887 97 K CB 1.468 34.003 32.500 0.058 0.000 1.084 97 K HN 0.223 nan 8.250 nan 0.000 0.463 98 M N 4.390 123.937 119.600 -0.087 0.000 2.227 98 M HA -0.015 4.456 4.480 -0.014 0.000 0.349 98 M C 0.698 176.891 176.300 -0.178 0.000 1.443 98 M CA -0.027 55.002 55.300 -0.452 0.000 1.110 98 M CB 0.881 33.150 32.600 -0.551 0.000 1.773 98 M HN 0.525 nan 8.290 nan 0.000 0.463 99 V N 4.928 124.749 119.914 -0.155 0.000 2.407 99 V HA -0.298 3.814 4.120 -0.014 0.000 0.248 99 V C 1.642 177.744 176.094 0.014 0.000 1.055 99 V CA 2.165 64.458 62.300 -0.012 0.000 1.049 99 V CB -1.058 30.756 31.823 -0.014 0.000 0.662 99 V HN 0.837 nan 8.190 nan 0.000 0.455 100 N N 0.423 119.104 118.700 -0.032 0.000 2.061 100 N HA -0.208 4.524 4.740 -0.014 0.000 0.193 100 N C 1.904 177.417 175.510 0.005 0.000 1.030 100 N CA 1.601 54.663 53.050 0.019 0.000 0.856 100 N CB -0.420 38.123 38.487 0.094 0.000 1.023 100 N HN 0.489 nan 8.380 nan 0.000 0.424 101 E N 0.850 121.034 120.200 -0.027 0.000 2.072 101 E HA -0.058 4.284 4.350 -0.014 0.000 0.191 101 E C 1.815 178.393 176.600 -0.036 0.000 0.985 101 E CA 0.950 57.317 56.400 -0.054 0.000 0.801 101 E CB -0.172 29.485 29.700 -0.073 0.000 0.750 101 E HN 0.309 nan 8.360 nan 0.000 0.452 102 A N 1.511 124.345 122.820 0.024 0.000 1.892 102 A HA -0.192 4.119 4.320 -0.014 0.000 0.218 102 A C 2.465 180.022 177.584 -0.044 0.000 1.188 102 A CA 1.577 53.671 52.037 0.095 0.000 0.631 102 A CB -0.866 18.299 19.000 0.274 0.000 0.822 102 A HN 0.314 nan 8.150 nan 0.000 0.447 103 L N -0.721 120.459 121.223 -0.073 0.000 2.042 103 L HA -0.183 4.149 4.340 -0.014 0.000 0.210 103 L C 2.558 179.297 176.870 -0.219 0.000 1.076 103 L CA 1.275 55.946 54.840 -0.281 0.000 0.749 103 L CB -0.524 41.459 42.059 -0.128 0.000 0.893 103 L HN 0.267 nan 8.230 nan 0.000 0.432 104 V N -0.400 119.452 119.914 -0.104 0.000 2.358 104 V HA -0.260 3.852 4.120 -0.014 0.000 0.246 104 V C 2.635 178.701 176.094 -0.047 0.000 1.047 104 V CA 1.729 63.999 62.300 -0.049 0.000 1.035 104 V CB -0.581 31.229 31.823 -0.023 0.000 0.658 104 V HN 0.398 nan 8.190 nan 0.000 0.452 105 R N 0.525 120.979 120.500 -0.077 0.000 2.127 105 R HA -0.137 4.195 4.340 -0.014 0.000 0.238 105 R C 2.029 178.291 176.300 -0.064 0.000 1.134 105 R CA 1.492 57.554 56.100 -0.063 0.000 0.975 105 R CB -0.373 29.895 30.300 -0.053 0.000 0.865 105 R HN 0.461 nan 8.270 nan 0.000 0.447 106 Q N -0.776 118.941 119.800 -0.139 0.000 2.360 106 Q HA 0.195 4.527 4.340 -0.014 0.000 0.202 106 Q C 0.514 176.417 176.000 -0.161 0.000 0.915 106 Q CA 0.741 56.440 55.803 -0.174 0.000 0.943 106 Q CB 0.740 29.251 28.738 -0.378 0.000 1.064 106 Q HN 0.585 nan 8.270 nan 0.000 0.511 107 G N 1.361 110.107 108.800 -0.090 0.000 2.176 107 G HA2 -0.253 3.699 3.960 -0.014 0.000 0.252 107 G HA3 -0.253 3.699 3.960 -0.014 0.000 0.252 107 G C 0.433 175.135 174.900 -0.330 0.000 1.024 107 G CA 0.295 45.339 45.100 -0.093 0.000 0.755 107 G HN 0.406 nan 8.290 nan 0.000 0.507 108 L N -0.577 120.461 121.223 -0.309 0.000 2.857 108 L HA 0.673 5.005 4.340 -0.014 0.000 0.249 108 L C 0.977 177.709 176.870 -0.229 0.000 1.172 108 L CA 0.540 55.189 54.840 -0.318 0.000 0.980 108 L CB 0.244 42.093 42.059 -0.351 0.000 1.299 108 L HN 0.666 nan 8.230 nan 0.000 0.535 109 A N -0.062 122.641 122.820 -0.196 0.000 2.599 109 A HA 0.654 4.966 4.320 -0.014 0.000 0.294 109 A C -1.325 176.227 177.584 -0.054 0.000 1.055 109 A CA -0.745 51.223 52.037 -0.114 0.000 0.683 109 A CB 1.430 20.390 19.000 -0.066 0.000 1.278 109 A HN 0.036 nan 8.150 nan 0.000 0.412 110 K N 0.561 120.951 120.400 -0.018 0.000 2.221 110 K HA 0.648 4.960 4.320 -0.014 0.000 0.243 110 K C -0.699 175.953 176.600 0.086 0.000 0.968 110 K CA -0.906 55.434 56.287 0.088 0.000 0.846 110 K CB 2.245 34.791 32.500 0.076 0.000 1.141 110 K HN 0.388 nan 8.250 nan 0.000 0.434 111 V N 2.397 122.374 119.914 0.105 0.000 2.521 111 V HA 0.079 4.191 4.120 -0.014 0.000 0.286 111 V C 0.577 176.720 176.094 0.082 0.000 1.034 111 V CA -0.130 62.218 62.300 0.079 0.000 1.045 111 V CB 0.650 32.508 31.823 0.059 0.000 0.974 111 V HN 0.916 nan 8.190 nan 0.000 0.480 112 A N 4.729 127.600 122.820 0.086 0.000 2.267 112 A HA 0.430 4.741 4.320 -0.014 0.000 0.271 112 A C -0.369 177.269 177.584 0.090 0.000 1.131 112 A CA -0.357 51.749 52.037 0.116 0.000 0.818 112 A CB 0.045 19.129 19.000 0.141 0.000 1.118 112 A HN 0.791 nan 8.150 nan 0.000 0.501 113 Y N 0.634 120.947 120.300 0.023 0.000 2.544 113 Y HA 0.348 4.889 4.550 -0.015 0.000 0.330 113 Y C 0.069 175.863 175.900 -0.177 0.000 1.136 113 Y CA 0.420 58.464 58.100 -0.092 0.000 1.417 113 Y CB 0.267 38.673 38.460 -0.089 0.000 1.229 113 Y HN 0.357 nan 8.280 nan 0.000 0.532 114 V N 7.729 127.227 119.914 -0.694 0.000 2.567 114 V HA 0.129 4.241 4.120 -0.014 0.000 0.289 114 V C -0.975 174.768 176.094 -0.584 0.000 1.049 114 V CA -0.633 61.419 62.300 -0.412 0.000 0.969 114 V CB 0.715 32.384 31.823 -0.257 0.000 0.995 114 V HN 0.607 nan 8.190 nan 0.000 0.471 115 Y N 3.103 123.389 120.300 -0.025 0.000 2.447 115 Y HA 0.406 4.947 4.550 -0.014 0.000 0.325 115 Y C 0.617 176.526 175.900 0.016 0.000 0.976 115 Y CA -0.808 57.308 58.100 0.026 0.000 1.280 115 Y CB 1.079 39.585 38.460 0.077 0.000 1.104 115 Y HN 0.507 nan 8.280 nan 0.000 0.486 116 K N 4.326 124.783 120.400 0.096 0.000 2.380 116 K HA 0.062 4.373 4.320 -0.014 0.000 0.267 116 K C -1.638 175.020 176.600 0.096 0.000 0.990 116 K CA -1.083 55.247 56.287 0.071 0.000 0.946 116 K CB 0.535 33.056 32.500 0.035 0.000 0.937 116 K HN 0.392 nan 8.250 nan 0.000 0.491 117 P HA 0.055 nan 4.420 nan 0.000 0.256 117 P C -0.706 176.639 177.300 0.074 0.000 1.384 117 P CA 0.108 63.245 63.100 0.062 0.000 0.879 117 P CB 0.225 31.956 31.700 0.051 0.000 1.403 118 N N 1.841 120.597 118.700 0.094 0.000 3.245 118 N HA 0.041 4.773 4.740 -0.014 0.000 0.296 118 N C 0.421 176.002 175.510 0.119 0.000 1.254 118 N CA 0.114 53.226 53.050 0.104 0.000 1.190 118 N CB -0.932 37.610 38.487 0.091 0.000 1.460 118 N HN 0.492 nan 8.380 nan 0.000 0.538 119 N N -2.821 115.942 118.700 0.106 0.000 2.217 119 N HA 0.056 4.787 4.740 -0.014 0.000 0.239 119 N C 0.484 176.034 175.510 0.068 0.000 1.330 119 N CA -0.326 52.781 53.050 0.094 0.000 0.838 119 N CB 0.314 38.825 38.487 0.041 0.000 1.287 119 N HN -0.220 nan 8.380 nan 0.000 0.498 120 T N -0.045 114.531 114.554 0.037 0.000 2.665 120 T HA -0.184 4.158 4.350 -0.014 0.000 0.268 120 T C 0.690 175.265 174.700 -0.208 0.000 1.035 120 T CA 1.379 63.394 62.100 -0.142 0.000 1.151 120 T CB -0.360 68.344 68.868 -0.274 0.000 0.862 120 T HN 0.459 nan 8.240 nan 0.000 0.438 121 H N 0.544 119.621 119.070 0.011 0.000 2.537 121 H HA 0.301 4.849 4.556 -0.014 0.000 0.295 121 H C 1.845 177.215 175.328 0.069 0.000 1.054 121 H CA -0.093 55.931 56.048 -0.040 0.000 1.156 121 H CB -0.117 29.482 29.762 -0.272 0.000 1.468 121 H HN 0.580 nan 8.280 nan 0.000 0.551 122 E N 0.956 121.246 120.200 0.151 0.000 2.070 122 E HA -0.202 4.140 4.350 -0.014 0.000 0.197 122 E C 1.470 178.122 176.600 0.086 0.000 1.004 122 E CA 1.100 57.565 56.400 0.107 0.000 0.805 122 E CB 0.431 30.162 29.700 0.052 0.000 0.744 122 E HN 0.266 nan 8.360 nan 0.000 0.451 123 Q N -0.358 119.494 119.800 0.086 0.000 2.084 123 Q HA -0.200 4.132 4.340 -0.014 0.000 0.202 123 Q C 2.120 178.177 176.000 0.095 0.000 0.978 123 Q CA 1.762 57.606 55.803 0.069 0.000 0.844 123 Q CB -0.662 28.109 28.738 0.056 0.000 0.898 123 Q HN 0.498 nan 8.270 nan 0.000 0.426 124 H N 0.841 119.927 119.070 0.027 0.000 2.319 124 H HA -0.052 4.497 4.556 -0.012 0.000 0.299 124 H C 2.012 177.340 175.328 0.000 0.000 1.092 124 H CA 1.647 57.700 56.048 0.007 0.000 1.302 124 H CB -0.273 29.488 29.762 -0.002 0.000 1.373 124 H HN 0.104 nan 8.280 nan 0.000 0.497 125 L N -0.369 120.841 121.223 -0.022 0.000 2.093 125 L HA -0.120 4.212 4.340 -0.014 0.000 0.208 125 L C 2.797 179.626 176.870 -0.069 0.000 1.085 125 L CA 1.246 56.033 54.840 -0.087 0.000 0.755 125 L CB -0.366 41.712 42.059 0.032 0.000 0.904 125 L HN 0.256 nan 8.230 nan 0.000 0.435 126 R N 0.300 120.784 120.500 -0.027 0.000 2.096 126 R HA -0.157 4.174 4.340 -0.014 0.000 0.235 126 R C 2.325 178.588 176.300 -0.063 0.000 1.127 126 R CA 1.307 57.387 56.100 -0.032 0.000 0.968 126 R CB -0.100 30.189 30.300 -0.018 0.000 0.861 126 R HN 0.348 nan 8.270 nan 0.000 0.440 127 K N -0.250 120.109 120.400 -0.068 0.000 2.057 127 K HA -0.050 4.261 4.320 -0.014 0.000 0.207 127 K C 2.179 178.714 176.600 -0.108 0.000 1.049 127 K CA 1.502 57.742 56.287 -0.077 0.000 0.931 127 K CB -0.027 32.444 32.500 -0.049 0.000 0.714 127 K HN 0.005 nan 8.250 nan 0.000 0.440 128 S N 1.080 116.689 115.700 -0.153 0.000 2.382 128 S HA -0.176 4.286 4.470 -0.014 0.000 0.228 128 S C 1.916 176.455 174.600 -0.100 0.000 1.027 128 S CA 1.149 59.262 58.200 -0.145 0.000 0.991 128 S CB -0.101 62.979 63.200 -0.200 0.000 0.823 128 S HN 0.358 nan 8.310 nan 0.000 0.469 129 E N 1.111 121.263 120.200 -0.081 0.000 2.110 129 E HA -0.127 4.215 4.350 -0.014 0.000 0.193 129 E C 2.109 178.589 176.600 -0.200 0.000 0.988 129 E CA 0.933 57.299 56.400 -0.057 0.000 0.804 129 E CB -0.203 29.498 29.700 0.002 0.000 0.745 129 E HN 0.480 nan 8.360 nan 0.000 0.458 130 A N 0.717 123.426 122.820 -0.185 0.000 1.902 130 A HA -0.240 4.072 4.320 -0.014 0.000 0.217 130 A C 2.119 179.572 177.584 -0.219 0.000 1.181 130 A CA 1.694 53.595 52.037 -0.227 0.000 0.623 130 A CB -0.577 18.331 19.000 -0.153 0.000 0.818 130 A HN 0.264 nan 8.150 nan 0.000 0.443 131 Q N -0.160 119.547 119.800 -0.154 0.000 2.084 131 Q HA -0.033 4.298 4.340 -0.014 0.000 0.202 131 Q C 2.076 177.999 176.000 -0.128 0.000 0.978 131 Q CA 2.142 57.874 55.803 -0.120 0.000 0.844 131 Q CB -0.617 28.071 28.738 -0.084 0.000 0.898 131 Q HN 0.564 nan 8.270 nan 0.000 0.426 132 A N 0.378 123.121 122.820 -0.129 0.000 1.933 132 A HA -0.194 4.118 4.320 -0.014 0.000 0.218 132 A C 1.934 179.388 177.584 -0.215 0.000 1.175 132 A CA 1.611 53.605 52.037 -0.073 0.000 0.628 132 A CB -0.401 18.645 19.000 0.076 0.000 0.814 132 A HN 0.366 nan 8.150 nan 0.000 0.444 133 K N -0.321 119.723 120.400 -0.592 0.000 2.026 133 K HA -0.159 4.153 4.320 -0.014 0.000 0.208 133 K C 2.193 178.589 176.600 -0.340 0.000 1.048 133 K CA 1.597 57.371 56.287 -0.855 0.000 0.929 133 K CB -0.187 31.691 32.500 -1.036 0.000 0.713 133 K HN 0.495 nan 8.250 nan 0.000 0.439 134 K N 1.662 121.908 120.400 -0.256 0.000 2.097 134 K HA -0.172 4.140 4.320 -0.014 0.000 0.206 134 K C 1.337 177.884 176.600 -0.088 0.000 1.049 134 K CA 1.524 57.724 56.287 -0.145 0.000 0.933 134 K CB 0.146 32.571 32.500 -0.125 0.000 0.717 134 K HN 0.165 nan 8.250 nan 0.000 0.442 135 E N 0.396 120.552 120.200 -0.073 0.000 2.489 135 E HA 0.004 4.346 4.350 -0.014 0.000 0.193 135 E C -0.566 176.037 176.600 0.005 0.000 1.057 135 E CA 0.004 56.388 56.400 -0.027 0.000 0.866 135 E CB 0.325 30.014 29.700 -0.019 0.000 0.916 135 E HN 0.169 nan 8.360 nan 0.000 0.500 136 K N 0.917 121.327 120.400 0.018 0.000 3.148 136 K HA -0.197 4.115 4.320 -0.014 0.000 0.267 136 K C -0.563 176.100 176.600 0.105 0.000 0.996 136 K CA 0.404 56.744 56.287 0.088 0.000 0.737 136 K CB -1.716 30.818 32.500 0.056 0.000 1.308 136 K HN 0.275 nan 8.250 nan 0.000 0.470 137 L N 1.122 122.422 121.223 0.130 0.000 2.326 137 L HA 0.139 4.471 4.340 -0.014 0.000 0.278 137 L C 1.574 178.418 176.870 -0.043 0.000 1.092 137 L CA -0.297 54.577 54.840 0.056 0.000 0.810 137 L CB 0.722 42.808 42.059 0.046 0.000 1.153 137 L HN 0.341 nan 8.230 nan 0.000 0.439 138 N N 2.030 120.639 118.700 -0.152 0.000 1.691 138 N HA -0.377 4.355 4.740 -0.014 0.000 0.146 138 N C 1.226 176.260 175.510 -0.793 0.000 0.436 138 N CA 2.462 55.212 53.050 -0.499 0.000 1.237 138 N CB -0.704 37.446 38.487 -0.561 0.000 1.356 138 N HN 0.607 nan 8.380 nan 0.000 0.422 139 I N 0.036 119.983 120.570 -1.038 0.000 2.315 139 I HA -0.227 3.935 4.170 -0.014 0.000 0.251 139 I C 1.585 177.327 176.117 -0.625 0.000 1.125 139 I CA 1.618 62.359 61.300 -0.933 0.000 1.392 139 I CB -0.299 37.073 38.000 -1.046 0.000 1.065 139 I HN 0.411 nan 8.210 nan 0.000 0.424 140 W N 0.746 121.935 121.300 -0.184 0.000 3.388 140 W HA 0.124 4.777 4.660 -0.012 0.000 0.324 140 W C 1.570 178.051 176.519 -0.062 0.000 1.250 140 W CA -0.432 56.855 57.345 -0.098 0.000 1.809 140 W CB -0.347 29.058 29.460 -0.092 0.000 1.083 140 W HN 0.019 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.756 115.700 0.094 0.000 2.498 141 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 141 S CA 0.000 58.255 58.200 0.092 0.000 1.107 141 S CB 0.000 63.246 63.200 0.077 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517