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 1zyu_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQVP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.625 177.584 0.069 0.000 1.274 2 A CA 0.000 52.113 52.037 0.127 0.000 0.836 2 A CB 0.000 19.076 19.000 0.127 0.000 0.831 3 P HA 0.072 nan 4.420 nan 0.000 0.266 3 P C 0.535 177.855 177.300 0.032 0.000 1.193 3 P CA 0.054 63.160 63.100 0.011 0.000 0.770 3 P CB 0.692 32.399 31.700 0.012 0.000 0.836 4 K N 1.107 121.506 120.400 -0.002 0.000 2.365 4 K HA 0.217 4.537 4.320 0.001 0.000 0.199 4 K C 0.565 177.184 176.600 0.032 0.000 1.045 4 K CA 0.650 56.944 56.287 0.011 0.000 0.962 4 K CB -0.146 32.348 32.500 -0.010 0.000 0.759 4 K HN 0.579 nan 8.250 nan 0.000 0.469 5 A N -0.136 122.708 122.820 0.039 0.000 2.580 5 A HA 0.412 4.732 4.320 0.001 0.000 0.301 5 A C -1.320 176.286 177.584 0.037 0.000 1.054 5 A CA -0.770 51.292 52.037 0.042 0.000 0.751 5 A CB 1.026 20.044 19.000 0.031 0.000 1.275 5 A HN -0.140 nan 8.150 nan 0.000 0.403 6 V N 2.781 122.713 119.914 0.030 0.000 2.435 6 V HA 0.535 4.655 4.120 0.001 0.000 0.290 6 V C -0.203 175.914 176.094 0.039 0.000 1.030 6 V CA -0.391 61.917 62.300 0.014 0.000 0.881 6 V CB 1.390 33.196 31.823 -0.028 0.000 0.983 6 V HN 0.699 nan 8.190 nan 0.000 0.445 7 L N 6.139 127.386 121.223 0.040 0.000 2.287 7 L HA 0.713 5.054 4.340 0.001 0.000 0.287 7 L C -0.345 176.565 176.870 0.067 0.000 1.022 7 L CA -0.716 54.154 54.840 0.050 0.000 0.814 7 L CB 1.649 43.728 42.059 0.034 0.000 1.217 7 L HN 0.593 nan 8.230 nan 0.000 0.420 8 V N -0.080 119.894 119.914 0.099 0.000 2.769 8 V HA 1.102 5.223 4.120 0.001 0.000 0.312 8 V C -0.011 176.098 176.094 0.024 0.000 1.061 8 V CA -0.366 62.015 62.300 0.134 0.000 0.931 8 V CB 1.617 33.590 31.823 0.250 0.000 1.010 8 V HN 0.882 nan 8.190 nan 0.000 0.433 9 G N 1.951 110.669 108.800 -0.137 0.000 2.361 9 G HA2 0.398 4.359 3.960 0.001 0.000 0.299 9 G HA3 0.398 4.359 3.960 0.001 0.000 0.299 9 G C -1.386 173.362 174.900 -0.254 0.000 1.544 9 G CA -1.111 43.746 45.100 -0.406 0.000 0.860 9 G HN 0.967 nan 8.290 nan 0.000 0.610 10 L N 2.032 123.107 121.223 -0.247 0.000 2.485 10 L HA 0.232 4.573 4.340 0.001 0.000 0.275 10 L C -1.352 175.551 176.870 0.054 0.000 1.207 10 L CA -1.157 53.665 54.840 -0.030 0.000 0.855 10 L CB 0.664 42.689 42.059 -0.057 0.000 1.114 10 L HN 0.320 nan 8.230 nan 0.000 0.485 11 P HA -0.001 nan 4.420 nan 0.000 0.262 11 P C 0.604 178.011 177.300 0.178 0.000 1.199 11 P CA 0.707 63.871 63.100 0.108 0.000 0.763 11 P CB 0.784 32.537 31.700 0.089 0.000 0.790 12 G N 3.051 111.911 108.800 0.101 0.000 2.192 12 G HA2 -0.250 3.711 3.960 0.001 0.000 0.193 12 G HA3 -0.250 3.711 3.960 0.001 0.000 0.193 12 G C 0.900 175.829 174.900 0.048 0.000 0.999 12 G CA 0.271 45.414 45.100 0.072 0.000 0.659 12 G HN 0.576 nan 8.290 nan 0.000 0.503 13 S N -0.056 115.672 115.700 0.047 0.000 2.562 13 S HA 0.432 4.903 4.470 0.001 0.000 0.221 13 S C 2.096 176.688 174.600 -0.012 0.000 0.975 13 S CA 1.502 59.706 58.200 0.006 0.000 0.918 13 S CB 0.373 63.556 63.200 -0.028 0.000 0.772 13 S HN 2.326 nan 8.310 nan 0.000 0.531 14 G N 1.473 110.272 108.800 -0.002 0.000 2.231 14 G HA2 -0.269 3.692 3.960 0.001 0.000 0.206 14 G HA3 -0.269 3.692 3.960 0.001 0.000 0.206 14 G C 0.786 175.685 174.900 -0.001 0.000 0.996 14 G CA 0.142 45.239 45.100 -0.005 0.000 0.645 14 G HN 0.415 nan 8.290 nan 0.000 0.498 15 K N 0.864 121.265 120.400 0.002 0.000 2.192 15 K HA -0.329 3.991 4.320 0.001 0.000 0.214 15 K C 2.818 179.423 176.600 0.009 0.000 1.046 15 K CA 2.709 59.001 56.287 0.008 0.000 0.937 15 K CB -0.261 32.249 32.500 0.017 0.000 0.734 15 K HN 0.755 nan 8.250 nan 0.000 0.473 16 S N -0.659 115.045 115.700 0.007 0.000 2.355 16 S HA -0.052 4.419 4.470 0.001 0.000 0.216 16 S C 2.088 176.690 174.600 0.005 0.000 1.037 16 S CA 1.149 59.352 58.200 0.005 0.000 0.955 16 S CB -0.479 62.723 63.200 0.004 0.000 0.877 16 S HN 0.152 nan 8.310 nan 0.000 0.488 17 T N 3.218 117.773 114.554 0.002 0.000 2.624 17 T HA -0.038 4.312 4.350 0.001 0.000 0.268 17 T C 1.762 176.465 174.700 0.004 0.000 1.041 17 T CA 2.008 64.109 62.100 0.001 0.000 1.159 17 T CB -0.631 68.236 68.868 -0.002 0.000 0.863 17 T HN 0.389 nan 8.240 nan 0.000 0.434 18 I N 0.806 121.378 120.570 0.003 0.000 2.353 18 I HA -0.029 4.142 4.170 0.001 0.000 0.248 18 I C 2.891 179.014 176.117 0.009 0.000 1.119 18 I CA 1.053 62.356 61.300 0.005 0.000 1.417 18 I CB -0.661 37.340 38.000 0.001 0.000 1.078 18 I HN 0.314 nan 8.210 nan 0.000 0.421 19 G N 0.703 109.510 108.800 0.011 0.000 2.470 19 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 19 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 19 G C 1.809 176.721 174.900 0.021 0.000 1.121 19 G CA 0.410 45.521 45.100 0.018 0.000 0.766 19 G HN 0.297 nan 8.290 nan 0.000 0.553 20 R N 0.354 120.863 120.500 0.015 0.000 2.066 20 R HA 0.068 4.409 4.340 0.001 0.000 0.224 20 R C 2.656 178.966 176.300 0.016 0.000 1.122 20 R CA 0.571 56.680 56.100 0.016 0.000 0.974 20 R CB -0.178 30.128 30.300 0.011 0.000 0.871 20 R HN 0.288 nan 8.270 nan 0.000 0.435 21 R N 0.292 120.800 120.500 0.013 0.000 2.115 21 R HA -0.065 4.276 4.340 0.001 0.000 0.226 21 R C 2.236 178.543 176.300 0.013 0.000 1.100 21 R CA 0.771 56.878 56.100 0.012 0.000 0.980 21 R CB -0.360 29.946 30.300 0.010 0.000 0.875 21 R HN 0.172 nan 8.270 nan 0.000 0.445 22 L N 0.636 121.867 121.223 0.014 0.000 2.217 22 L HA 0.066 4.407 4.340 0.001 0.000 0.211 22 L C 2.087 178.968 176.870 0.019 0.000 1.107 22 L CA 1.317 56.165 54.840 0.014 0.000 0.783 22 L CB -0.124 41.943 42.059 0.013 0.000 0.919 22 L HN 0.115 nan 8.230 nan 0.000 0.442 23 A N -1.070 121.765 122.820 0.026 0.000 1.943 23 A HA -0.083 4.238 4.320 0.001 0.000 0.213 23 A C 2.350 179.949 177.584 0.025 0.000 1.181 23 A CA 1.028 53.085 52.037 0.033 0.000 0.653 23 A CB -0.349 18.683 19.000 0.053 0.000 0.833 23 A HN 0.354 nan 8.150 nan 0.000 0.451 24 K N -0.183 120.229 120.400 0.021 0.000 2.217 24 K HA 0.053 4.373 4.320 0.001 0.000 0.202 24 K C 1.895 178.502 176.600 0.012 0.000 1.051 24 K CA 0.902 57.198 56.287 0.016 0.000 0.952 24 K CB -0.164 32.344 32.500 0.014 0.000 0.736 24 K HN 0.383 nan 8.250 nan 0.000 0.453 25 A N 0.521 123.348 122.820 0.012 0.000 1.970 25 A HA 0.025 4.345 4.320 0.001 0.000 0.216 25 A C 1.787 179.375 177.584 0.007 0.000 1.170 25 A CA 0.680 52.722 52.037 0.009 0.000 0.645 25 A CB -0.159 18.847 19.000 0.009 0.000 0.816 25 A HN 0.249 nan 8.150 nan 0.000 0.447 26 L N -1.329 119.899 121.223 0.007 0.000 2.446 26 L HA 0.220 4.560 4.340 0.001 0.000 0.219 26 L C 1.479 178.350 176.870 0.001 0.000 1.116 26 L CA 0.543 55.385 54.840 0.003 0.000 0.844 26 L CB -0.215 41.846 42.059 0.002 0.000 0.970 26 L HN 0.530 nan 8.230 nan 0.000 0.457 27 G N 1.434 110.237 108.800 0.004 0.000 2.248 27 G HA2 -0.181 3.779 3.960 0.001 0.000 0.263 27 G HA3 -0.181 3.779 3.960 0.001 0.000 0.263 27 G C -0.100 174.800 174.900 -0.001 0.000 1.082 27 G CA 0.162 45.264 45.100 0.003 0.000 0.863 27 G HN 0.286 nan 8.290 nan 0.000 0.495 28 V N -2.714 117.201 119.914 0.003 0.000 2.888 28 V HA 0.957 5.078 4.120 0.001 0.000 0.309 28 V C 0.715 176.830 176.094 0.035 0.000 1.114 28 V CA -0.408 61.888 62.300 -0.006 0.000 0.940 28 V CB 1.559 33.356 31.823 -0.044 0.000 1.021 28 V HN 1.486 nan 8.190 nan 0.000 0.426 29 G N 2.445 111.283 108.800 0.064 0.000 2.491 29 G HA2 0.454 4.415 3.960 0.001 0.000 0.238 29 G HA3 0.454 4.415 3.960 0.001 0.000 0.238 29 G C -0.601 174.446 174.900 0.245 0.000 1.277 29 G CA -0.147 45.035 45.100 0.136 0.000 0.851 29 G HN 1.115 nan 8.290 nan 0.000 0.573 30 L N 1.003 122.313 121.223 0.144 0.000 2.454 30 L HA 0.856 5.196 4.340 0.001 0.000 0.256 30 L C -0.579 176.258 176.870 -0.057 0.000 1.136 30 L CA -0.873 54.030 54.840 0.105 0.000 0.804 30 L CB 1.609 43.693 42.059 0.042 0.000 1.181 30 L HN 0.443 nan 8.230 nan 0.000 0.469 31 L N 2.249 123.364 121.223 -0.180 0.000 2.543 31 L HA 0.468 4.808 4.340 0.001 0.000 0.265 31 L C -1.758 175.011 176.870 -0.168 0.000 0.945 31 L CA -0.296 54.353 54.840 -0.320 0.000 0.869 31 L CB 1.756 43.316 42.059 -0.831 0.000 1.294 31 L HN 0.756 nan 8.230 nan 0.000 0.405 32 D N 1.201 121.539 120.400 -0.105 0.000 2.217 32 D HA 0.461 5.101 4.640 0.001 0.000 0.243 32 D C 1.042 177.318 176.300 -0.040 0.000 1.054 32 D CA 0.366 54.336 54.000 -0.050 0.000 0.838 32 D CB 1.879 42.666 40.800 -0.021 0.000 1.162 32 D HN 0.720 nan 8.370 nan 0.000 0.472 33 T N 0.075 114.619 114.554 -0.017 0.000 2.904 33 T HA -0.114 4.236 4.350 0.001 0.000 0.267 33 T C 1.117 175.839 174.700 0.037 0.000 1.059 33 T CA 0.699 62.796 62.100 -0.004 0.000 1.137 33 T CB -0.043 68.826 68.868 0.002 0.000 0.879 33 T HN 0.315 nan 8.240 nan 0.000 0.467 34 D N 1.046 121.485 120.400 0.065 0.000 2.178 34 D HA -0.008 4.632 4.640 0.001 0.000 0.202 34 D C 2.223 178.569 176.300 0.076 0.000 0.974 34 D CA 0.642 54.708 54.000 0.111 0.000 0.841 34 D CB -0.173 40.677 40.800 0.085 0.000 0.953 34 D HN 0.305 nan 8.370 nan 0.000 0.478 35 V N 1.202 121.136 119.914 0.034 0.000 2.488 35 V HA -0.109 4.012 4.120 0.001 0.000 0.246 35 V C 2.477 178.579 176.094 0.013 0.000 1.046 35 V CA 1.411 63.721 62.300 0.018 0.000 1.053 35 V CB -0.407 31.414 31.823 -0.002 0.000 0.679 35 V HN 0.140 nan 8.190 nan 0.000 0.458 36 A N 0.026 122.845 122.820 -0.001 0.000 1.933 36 A HA -0.182 4.139 4.320 0.001 0.000 0.218 36 A C 2.144 179.732 177.584 0.007 0.000 1.175 36 A CA 1.849 53.880 52.037 -0.010 0.000 0.628 36 A CB -0.508 18.473 19.000 -0.031 0.000 0.814 36 A HN 0.510 nan 8.150 nan 0.000 0.444 37 I N -0.279 120.307 120.570 0.027 0.000 2.252 37 I HA -0.222 3.948 4.170 0.001 0.000 0.245 37 I C 2.175 178.335 176.117 0.070 0.000 1.102 37 I CA 1.324 62.652 61.300 0.046 0.000 1.385 37 I CB -0.453 37.602 38.000 0.092 0.000 1.064 37 I HN 0.409 nan 8.210 nan 0.000 0.414 38 E N 0.398 120.644 120.200 0.076 0.000 2.401 38 E HA -0.225 4.125 4.350 0.001 0.000 0.199 38 E C 1.899 178.523 176.600 0.040 0.000 1.023 38 E CA 0.808 57.246 56.400 0.064 0.000 0.859 38 E CB -0.002 29.729 29.700 0.050 0.000 0.780 38 E HN 0.650 nan 8.360 nan 0.000 0.523 39 Q N -0.166 119.651 119.800 0.029 0.000 2.274 39 Q HA 0.102 4.442 4.340 0.001 0.000 0.198 39 Q C 2.067 178.077 176.000 0.017 0.000 0.955 39 Q CA -0.052 55.762 55.803 0.019 0.000 0.859 39 Q CB 0.253 28.997 28.738 0.010 0.000 0.956 39 Q HN 0.051 nan 8.270 nan 0.000 0.516 40 R N 0.506 121.014 120.500 0.014 0.000 2.249 40 R HA -0.095 4.246 4.340 0.001 0.000 0.230 40 R C 1.949 178.258 176.300 0.015 0.000 1.121 40 R CA 1.777 57.883 56.100 0.009 0.000 0.997 40 R CB -0.258 30.041 30.300 -0.001 0.000 0.867 40 R HN 0.431 nan 8.270 nan 0.000 0.465 41 T N -5.089 109.481 114.554 0.027 0.000 2.999 41 T HA 0.207 4.558 4.350 0.001 0.000 0.247 41 T C 1.426 176.146 174.700 0.034 0.000 1.012 41 T CA 0.644 62.765 62.100 0.035 0.000 1.048 41 T CB 0.738 69.641 68.868 0.058 0.000 1.020 41 T HN 0.290 nan 8.240 nan 0.000 0.478 42 G N 2.002 110.823 108.800 0.034 0.000 2.148 42 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 42 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 42 G C 0.021 174.942 174.900 0.034 0.000 0.981 42 G CA 0.091 45.209 45.100 0.029 0.000 0.670 42 G HN 0.770 nan 8.290 nan 0.000 0.528 43 R N 0.166 120.695 120.500 0.048 0.000 2.803 43 R HA 0.647 4.987 4.340 0.001 0.000 0.276 43 R C 0.431 176.769 176.300 0.063 0.000 0.978 43 R CA -0.107 56.025 56.100 0.055 0.000 0.939 43 R CB 1.549 31.890 30.300 0.068 0.000 1.179 43 R HN 0.382 nan 8.270 nan 0.000 0.472 44 S N 1.216 116.944 115.700 0.047 0.000 2.580 44 S HA 0.183 4.654 4.470 0.001 0.000 0.274 44 S C 1.382 176.009 174.600 0.045 0.000 1.329 44 S CA -0.710 57.511 58.200 0.034 0.000 1.036 44 S CB 0.585 63.791 63.200 0.009 0.000 0.919 44 S HN 0.599 nan 8.310 nan 0.000 0.515 45 I N 1.337 121.919 120.570 0.022 0.000 2.454 45 I HA -0.181 3.990 4.170 0.001 0.000 0.254 45 I C 2.640 178.669 176.117 -0.148 0.000 1.156 45 I CA 1.282 62.556 61.300 -0.043 0.000 1.433 45 I CB -0.808 37.108 38.000 -0.139 0.000 1.082 45 I HN 0.870 nan 8.210 nan 0.000 0.432 46 A N 0.456 123.207 122.820 -0.115 0.000 1.969 46 A HA -0.254 4.067 4.320 0.001 0.000 0.218 46 A C 1.957 179.540 177.584 -0.003 0.000 1.169 46 A CA 2.122 54.095 52.037 -0.107 0.000 0.635 46 A CB -0.459 18.491 19.000 -0.082 0.000 0.810 46 A HN 0.438 nan 8.150 nan 0.000 0.445 47 D N -0.029 120.387 120.400 0.026 0.000 2.107 47 D HA -0.066 4.574 4.640 0.001 0.000 0.204 47 D C 1.726 178.083 176.300 0.095 0.000 0.978 47 D CA 1.219 55.251 54.000 0.054 0.000 0.852 47 D CB -0.293 40.533 40.800 0.044 0.000 1.008 47 D HN 0.378 nan 8.370 nan 0.000 0.458 48 I N -0.115 120.529 120.570 0.124 0.000 2.290 48 I HA -0.299 3.871 4.170 0.001 0.000 0.253 48 I C 1.889 178.113 176.117 0.178 0.000 1.112 48 I CA 0.843 62.250 61.300 0.178 0.000 1.377 48 I CB -0.407 37.782 38.000 0.314 0.000 1.060 48 I HN 0.072 nan 8.210 nan 0.000 0.428 49 F N 0.920 120.828 119.950 -0.071 0.000 2.118 49 F HA -0.023 4.504 4.527 0.001 0.000 0.293 49 F C 2.627 178.400 175.800 -0.045 0.000 1.102 49 F CA 1.373 59.314 58.000 -0.099 0.000 1.247 49 F CB -0.648 38.231 39.000 -0.202 0.000 1.017 49 F HN -0.059 nan 8.300 nan 0.000 0.475 50 A N -0.408 122.514 122.820 0.169 0.000 1.908 50 A HA -0.201 4.120 4.320 0.001 0.000 0.218 50 A C 2.175 179.786 177.584 0.045 0.000 1.181 50 A CA 2.649 54.738 52.037 0.087 0.000 0.627 50 A CB -1.386 17.651 19.000 0.062 0.000 0.818 50 A HN 0.475 nan 8.150 nan 0.000 0.445 51 T N -3.065 111.516 114.554 0.045 0.000 2.815 51 T HA -0.027 4.324 4.350 0.001 0.000 0.244 51 T C 1.475 176.182 174.700 0.013 0.000 1.040 51 T CA 1.133 63.249 62.100 0.027 0.000 1.176 51 T CB -0.465 68.422 68.868 0.032 0.000 0.880 51 T HN 0.272 nan 8.240 nan 0.000 0.414 52 D N 1.716 122.128 120.400 0.019 0.000 2.137 52 D HA 0.300 4.940 4.640 0.001 0.000 0.202 52 D C 1.282 177.559 176.300 -0.039 0.000 0.970 52 D CA 1.624 55.626 54.000 0.003 0.000 0.837 52 D CB -0.307 40.509 40.800 0.026 0.000 0.981 52 D HN 0.784 nan 8.370 nan 0.000 0.475 53 G N 0.837 109.584 108.800 -0.088 0.000 2.576 53 G HA2 -0.174 3.787 3.960 0.001 0.000 0.686 53 G HA3 -0.174 3.787 3.960 0.001 0.000 0.686 53 G C 0.374 175.042 174.900 -0.386 0.000 1.242 53 G CA 0.037 45.005 45.100 -0.219 0.000 0.819 53 G HN 0.057 nan 8.290 nan 0.000 0.655 54 E N -0.003 119.756 120.200 -0.735 0.000 2.097 54 E HA -0.273 4.077 4.350 0.001 0.000 0.196 54 E C 2.173 178.640 176.600 -0.222 0.000 1.000 54 E CA 1.931 57.840 56.400 -0.818 0.000 0.804 54 E CB -0.085 29.196 29.700 -0.698 0.000 0.740 54 E HN 0.638 nan 8.360 nan 0.000 0.454 55 Q N 0.517 120.216 119.800 -0.169 0.000 2.012 55 Q HA -0.308 4.032 4.340 0.001 0.000 0.211 55 Q C 2.194 178.163 176.000 -0.051 0.000 1.009 55 Q CA 2.406 58.160 55.803 -0.081 0.000 0.866 55 Q CB -0.209 28.487 28.738 -0.071 0.000 0.945 55 Q HN 0.385 nan 8.270 nan 0.000 0.414 56 E N -0.860 119.313 120.200 -0.045 0.000 2.072 56 E HA -0.190 4.161 4.350 0.001 0.000 0.191 56 E C 1.851 178.451 176.600 0.000 0.000 0.985 56 E CA 0.947 57.335 56.400 -0.021 0.000 0.801 56 E CB -0.271 29.424 29.700 -0.008 0.000 0.750 56 E HN 0.427 nan 8.360 nan 0.000 0.452 57 F N 1.946 121.835 119.950 -0.100 0.000 2.065 57 F HA -0.252 4.275 4.527 0.001 0.000 0.298 57 F C 2.201 178.005 175.800 0.005 0.000 1.112 57 F CA 1.604 59.589 58.000 -0.025 0.000 1.212 57 F CB -0.109 38.888 39.000 -0.005 0.000 0.975 57 F HN -0.072 nan 8.300 nan 0.000 0.476 58 R N 0.360 120.850 120.500 -0.017 0.000 2.170 58 R HA -0.182 4.159 4.340 0.001 0.000 0.242 58 R C 2.246 178.445 176.300 -0.168 0.000 1.145 58 R CA 1.354 57.402 56.100 -0.086 0.000 0.984 58 R CB -0.891 29.424 30.300 0.025 0.000 0.869 58 R HN 0.280 nan 8.270 nan 0.000 0.455 59 R N 0.474 120.891 120.500 -0.139 0.000 2.057 59 R HA 0.080 4.420 4.340 0.001 0.000 0.229 59 R C 2.344 178.549 176.300 -0.158 0.000 1.136 59 R CA 1.049 57.080 56.100 -0.115 0.000 0.952 59 R CB -0.546 29.708 30.300 -0.076 0.000 0.848 59 R HN 0.147 nan 8.270 nan 0.000 0.430 60 I N 0.323 120.770 120.570 -0.205 0.000 2.208 60 I HA -0.308 3.862 4.170 0.001 0.000 0.245 60 I C 2.347 178.297 176.117 -0.279 0.000 1.097 60 I CA 1.706 62.878 61.300 -0.214 0.000 1.363 60 I CB -0.340 37.535 38.000 -0.207 0.000 1.051 60 I HN 0.356 nan 8.210 nan 0.000 0.413 61 E N 0.935 120.851 120.200 -0.473 0.000 2.077 61 E HA -0.295 4.056 4.350 0.001 0.000 0.193 61 E C 2.165 178.647 176.600 -0.196 0.000 0.989 61 E CA 1.370 57.535 56.400 -0.391 0.000 0.800 61 E CB -0.057 29.333 29.700 -0.516 0.000 0.746 61 E HN 0.437 nan 8.360 nan 0.000 0.452 62 E N 0.226 120.326 120.200 -0.166 0.000 2.097 62 E HA -0.253 4.098 4.350 0.001 0.000 0.196 62 E C 1.470 178.024 176.600 -0.078 0.000 1.000 62 E CA 1.686 58.028 56.400 -0.097 0.000 0.804 62 E CB -0.005 29.647 29.700 -0.080 0.000 0.740 62 E HN 0.322 nan 8.360 nan 0.000 0.454 63 D N -0.002 120.346 120.400 -0.086 0.000 2.117 63 D HA -0.118 4.523 4.640 0.001 0.000 0.198 63 D C 2.133 178.400 176.300 -0.056 0.000 0.982 63 D CA 0.931 54.894 54.000 -0.061 0.000 0.828 63 D CB -0.087 40.678 40.800 -0.059 0.000 0.967 63 D HN 0.142 nan 8.370 nan 0.000 0.464 64 V N 1.047 120.916 119.914 -0.074 0.000 2.427 64 V HA -0.177 3.943 4.120 0.001 0.000 0.248 64 V C 2.683 178.747 176.094 -0.049 0.000 1.051 64 V CA 0.895 63.159 62.300 -0.060 0.000 1.048 64 V CB -0.352 31.427 31.823 -0.074 0.000 0.666 64 V HN 0.035 nan 8.190 nan 0.000 0.456 65 V N 0.051 119.932 119.914 -0.056 0.000 2.307 65 V HA -0.247 3.874 4.120 0.001 0.000 0.245 65 V C 2.585 178.659 176.094 -0.034 0.000 1.045 65 V CA 2.075 64.349 62.300 -0.045 0.000 1.024 65 V CB -0.762 31.035 31.823 -0.043 0.000 0.651 65 V HN 0.470 nan 8.190 nan 0.000 0.449 66 R N 0.264 120.749 120.500 -0.026 0.000 2.127 66 R HA -0.152 4.188 4.340 0.001 0.000 0.238 66 R C 2.378 178.678 176.300 0.000 0.000 1.134 66 R CA 1.452 57.548 56.100 -0.007 0.000 0.975 66 R CB -0.602 29.694 30.300 -0.007 0.000 0.865 66 R HN 0.552 nan 8.270 nan 0.000 0.447 67 A N 1.164 123.978 122.820 -0.009 0.000 1.898 67 A HA -0.063 4.257 4.320 0.001 0.000 0.216 67 A C 2.310 179.899 177.584 0.009 0.000 1.181 67 A CA 1.610 53.646 52.037 -0.001 0.000 0.620 67 A CB -0.484 18.510 19.000 -0.010 0.000 0.819 67 A HN 0.386 nan 8.150 nan 0.000 0.442 68 A N -0.717 122.102 122.820 -0.002 0.000 2.067 68 A HA 0.227 4.548 4.320 0.001 0.000 0.217 68 A C 1.834 179.431 177.584 0.021 0.000 1.156 68 A CA 0.717 52.763 52.037 0.014 0.000 0.683 68 A CB -0.412 18.576 19.000 -0.020 0.000 0.808 68 A HN 0.431 nan 8.150 nan 0.000 0.455 69 L N -1.259 119.956 121.223 -0.014 0.000 2.622 69 L HA 0.006 4.347 4.340 0.001 0.000 0.233 69 L C 2.053 178.969 176.870 0.076 0.000 1.156 69 L CA 0.686 55.498 54.840 -0.047 0.000 0.866 69 L CB -0.088 41.936 42.059 -0.059 0.000 0.980 69 L HN 0.483 nan 8.230 nan 0.000 0.448 70 A N -2.010 120.849 122.820 0.065 0.000 2.377 70 A HA 0.088 4.409 4.320 0.001 0.000 0.209 70 A C 1.286 178.904 177.584 0.056 0.000 1.359 70 A CA -0.035 52.045 52.037 0.071 0.000 1.026 70 A CB 0.258 19.291 19.000 0.055 0.000 1.224 70 A HN 0.199 nan 8.150 nan 0.000 0.528 71 D N -1.019 119.418 120.400 0.061 0.000 2.566 71 D HA 0.149 4.790 4.640 0.001 0.000 0.253 71 D C 0.619 176.975 176.300 0.092 0.000 0.992 71 D CA 0.557 54.596 54.000 0.064 0.000 0.940 71 D CB -0.118 40.718 40.800 0.059 0.000 1.095 71 D HN 0.434 nan 8.370 nan 0.000 0.480 72 H N 0.912 119.982 119.070 -0.000 0.000 2.848 72 H HA 0.070 4.627 4.556 0.001 0.000 0.341 72 H C 0.257 175.588 175.328 0.005 0.000 1.060 72 H CA 0.571 56.618 56.048 -0.002 0.000 1.444 72 H CB 0.674 30.429 29.762 -0.012 0.000 1.446 72 H HN -0.051 nan 8.280 nan 0.000 0.583 73 D N 2.499 122.598 120.400 -0.502 0.000 2.417 73 D HA 0.112 4.752 4.640 0.001 0.000 0.207 73 D C 1.175 177.217 176.300 -0.431 0.000 1.075 73 D CA 0.572 54.370 54.000 -0.336 0.000 0.851 73 D CB 0.786 41.477 40.800 -0.183 0.000 0.976 73 D HN 0.707 nan 8.370 nan 0.000 0.505 74 G N 0.496 108.743 108.800 -0.921 0.000 3.075 74 G HA2 0.374 4.334 3.960 0.001 0.000 0.156 74 G HA3 0.374 4.334 3.960 0.001 0.000 0.156 74 G C -0.175 174.674 174.900 -0.084 0.000 1.403 74 G CA -0.187 44.673 45.100 -0.401 0.000 1.033 74 G HN -0.040 nan 8.290 nan 0.000 0.589 75 V N 0.796 120.821 119.914 0.185 0.000 2.498 75 V HA 0.437 4.557 4.120 0.001 0.000 0.279 75 V C -0.375 175.872 176.094 0.255 0.000 1.048 75 V CA -0.367 62.044 62.300 0.184 0.000 0.967 75 V CB 1.088 32.977 31.823 0.109 0.000 0.988 75 V HN 0.451 nan 8.190 nan 0.000 0.473 76 L N 4.641 125.953 121.223 0.148 0.000 2.341 76 L HA 0.691 5.032 4.340 0.001 0.000 0.278 76 L C -0.075 176.803 176.870 0.014 0.000 1.005 76 L CA 0.341 55.212 54.840 0.052 0.000 0.818 76 L CB 1.956 44.044 42.059 0.049 0.000 1.259 76 L HN 0.672 nan 8.230 nan 0.000 0.418 77 S N 5.506 121.200 115.700 -0.011 0.000 2.449 77 S HA 0.713 5.183 4.470 0.001 0.000 0.310 77 S C -0.771 173.837 174.600 0.013 0.000 1.096 77 S CA -0.688 57.517 58.200 0.008 0.000 1.095 77 S CB 0.474 63.677 63.200 0.005 0.000 1.007 77 S HN 0.620 nan 8.310 nan 0.000 0.474 78 L N 3.826 125.072 121.223 0.038 0.000 2.334 78 L HA 0.577 4.917 4.340 0.001 0.000 0.275 78 L C 1.314 178.235 176.870 0.084 0.000 1.036 78 L CA -1.070 53.803 54.840 0.055 0.000 0.807 78 L CB 1.174 43.273 42.059 0.066 0.000 1.231 78 L HN 0.803 nan 8.230 nan 0.000 0.438 79 G N 0.643 109.501 108.800 0.097 0.000 2.614 79 G HA2 0.256 4.217 3.960 0.001 0.000 0.239 79 G HA3 0.256 4.217 3.960 0.001 0.000 0.239 79 G C 0.984 175.974 174.900 0.150 0.000 1.240 79 G CA 0.173 45.348 45.100 0.125 0.000 0.842 79 G HN 0.872 nan 8.290 nan 0.000 0.584 80 G N 1.126 110.011 108.800 0.141 0.000 2.721 80 G HA2 -0.114 3.846 3.960 0.001 0.000 0.218 80 G HA3 -0.114 3.846 3.960 0.001 0.000 0.218 80 G C 1.641 176.665 174.900 0.206 0.000 1.265 80 G CA 1.268 46.478 45.100 0.185 0.000 0.796 80 G HN 1.224 nan 8.290 nan 0.000 0.620 81 G N 0.491 109.382 108.800 0.151 0.000 3.186 81 G HA2 0.342 4.303 3.960 0.001 0.000 0.214 81 G HA3 0.342 4.303 3.960 0.001 0.000 0.214 81 G C 1.508 176.457 174.900 0.081 0.000 1.222 81 G CA 1.118 46.279 45.100 0.102 0.000 0.921 81 G HN 0.679 nan 8.290 nan 0.000 0.504 82 A N 0.556 123.432 122.820 0.092 0.000 1.877 82 A HA -0.053 4.268 4.320 0.001 0.000 0.216 82 A C 2.450 180.026 177.584 -0.014 0.000 1.186 82 A CA 1.886 53.955 52.037 0.053 0.000 0.620 82 A CB -0.580 18.461 19.000 0.068 0.000 0.822 82 A HN 0.902 nan 8.150 nan 0.000 0.443 83 V N -1.301 118.569 119.914 -0.074 0.000 3.541 83 V HA -0.041 4.079 4.120 0.001 0.000 0.272 83 V C 1.786 177.769 176.094 -0.185 0.000 1.215 83 V CA 1.807 64.004 62.300 -0.172 0.000 1.176 83 V CB -1.899 29.707 31.823 -0.363 0.000 0.854 83 V HN 0.674 nan 8.190 nan 0.000 0.496 84 T N -3.498 110.984 114.554 -0.121 0.000 3.057 84 T HA 0.142 4.492 4.350 0.001 0.000 0.254 84 T C 0.966 175.630 174.700 -0.061 0.000 1.094 84 T CA 0.545 62.588 62.100 -0.095 0.000 1.088 84 T CB -0.221 68.615 68.868 -0.053 0.000 0.934 84 T HN 0.425 nan 8.240 nan 0.000 0.497 85 S N 3.660 119.331 115.700 -0.049 0.000 2.416 85 S HA 0.303 4.774 4.470 0.001 0.000 0.287 85 S C -1.741 172.832 174.600 -0.045 0.000 1.139 85 S CA -1.081 57.095 58.200 -0.041 0.000 1.058 85 S CB 1.383 64.561 63.200 -0.038 0.000 0.967 85 S HN 0.199 nan 8.310 nan 0.000 0.495 86 P HA -0.118 nan 4.420 nan 0.000 0.218 86 P C 1.550 178.831 177.300 -0.031 0.000 1.146 86 P CA 0.876 63.953 63.100 -0.038 0.000 0.813 86 P CB 0.086 31.766 31.700 -0.033 0.000 0.778 87 G N -0.771 108.012 108.800 -0.029 0.000 2.396 87 G HA2 -0.162 3.798 3.960 0.001 0.000 0.214 87 G HA3 -0.162 3.798 3.960 0.001 0.000 0.214 87 G C 1.562 176.450 174.900 -0.019 0.000 1.166 87 G CA 0.398 45.484 45.100 -0.023 0.000 0.793 87 G HN 0.135 nan 8.290 nan 0.000 0.533 88 V N 1.056 120.954 119.914 -0.026 0.000 2.343 88 V HA -0.186 3.934 4.120 0.001 0.000 0.247 88 V C 2.869 178.956 176.094 -0.012 0.000 1.051 88 V CA 1.856 64.143 62.300 -0.021 0.000 1.036 88 V CB -0.502 31.303 31.823 -0.029 0.000 0.654 88 V HN 0.316 nan 8.190 nan 0.000 0.451 89 R N 0.334 120.819 120.500 -0.024 0.000 2.152 89 R HA -0.062 4.279 4.340 0.001 0.000 0.232 89 R C 2.180 178.479 176.300 -0.001 0.000 1.117 89 R CA 1.387 57.473 56.100 -0.022 0.000 0.981 89 R CB -0.419 29.853 30.300 -0.045 0.000 0.870 89 R HN 0.546 nan 8.270 nan 0.000 0.451 90 A N 0.490 123.310 122.820 0.000 0.000 2.178 90 A HA 0.221 4.541 4.320 0.001 0.000 0.211 90 A C 2.052 179.653 177.584 0.028 0.000 1.157 90 A CA 0.780 52.822 52.037 0.008 0.000 0.780 90 A CB 0.075 19.074 19.000 -0.001 0.000 0.828 90 A HN 0.305 nan 8.150 nan 0.000 0.476 91 A N -0.377 122.467 122.820 0.039 0.000 2.021 91 A HA 0.239 4.560 4.320 0.001 0.000 0.216 91 A C 1.852 179.533 177.584 0.162 0.000 1.163 91 A CA 0.661 52.742 52.037 0.074 0.000 0.676 91 A CB -0.341 18.688 19.000 0.048 0.000 0.818 91 A HN 0.417 nan 8.150 nan 0.000 0.453 92 L N -0.281 121.021 121.223 0.132 0.000 2.395 92 L HA 0.071 4.412 4.340 0.001 0.000 0.218 92 L C 1.540 178.521 176.870 0.186 0.000 1.130 92 L CA 0.122 55.082 54.840 0.200 0.000 0.826 92 L CB -0.396 41.716 42.059 0.088 0.000 0.941 92 L HN 0.359 nan 8.230 nan 0.000 0.451 93 A N 0.669 123.542 122.820 0.088 0.000 2.513 93 A HA 0.358 4.678 4.320 0.001 0.000 0.274 93 A C 1.293 178.859 177.584 -0.030 0.000 1.115 93 A CA 0.874 52.927 52.037 0.028 0.000 0.792 93 A CB -0.698 18.307 19.000 0.008 0.000 1.053 93 A HN 0.577 nan 8.150 nan 0.000 0.515 94 G N 1.835 110.609 108.800 -0.045 0.000 2.211 94 G HA2 -0.136 3.825 3.960 0.001 0.000 0.201 94 G HA3 -0.136 3.825 3.960 0.001 0.000 0.201 94 G C 0.198 174.983 174.900 -0.190 0.000 0.997 94 G CA 0.116 45.138 45.100 -0.129 0.000 0.652 94 G HN 0.872 nan 8.290 nan 0.000 0.500 95 H N 0.425 119.501 119.070 0.011 0.000 2.517 95 H HA 0.542 5.098 4.556 0.001 0.000 0.346 95 H C -0.134 175.204 175.328 0.017 0.000 1.222 95 H CA 0.440 56.497 56.048 0.015 0.000 1.314 95 H CB 1.190 30.964 29.762 0.020 0.000 1.609 95 H HN 0.037 nan 8.280 nan 0.000 0.571 96 T N 2.530 117.192 114.554 0.180 0.000 2.782 96 T HA 0.224 4.574 4.350 0.001 0.000 0.298 96 T C 0.030 174.789 174.700 0.098 0.000 0.944 96 T CA -0.443 61.717 62.100 0.100 0.000 1.001 96 T CB -0.469 68.442 68.868 0.072 0.000 0.932 96 T HN 0.153 nan 8.240 nan 0.000 0.524 97 V N 5.133 125.102 119.914 0.092 0.000 2.347 97 V HA 0.325 4.445 4.120 0.001 0.000 0.280 97 V C 0.136 176.283 176.094 0.089 0.000 1.021 97 V CA -0.820 61.533 62.300 0.087 0.000 0.847 97 V CB 1.571 33.450 31.823 0.093 0.000 0.990 97 V HN 0.593 nan 8.190 nan 0.000 0.444 98 V N 5.863 125.826 119.914 0.082 0.000 2.333 98 V HA 0.248 4.368 4.120 0.001 0.000 0.274 98 V C -0.479 175.696 176.094 0.134 0.000 1.028 98 V CA -0.687 61.660 62.300 0.078 0.000 0.851 98 V CB 0.889 32.731 31.823 0.031 0.000 1.000 98 V HN 0.754 nan 8.190 nan 0.000 0.456 99 Y N 6.638 126.936 120.300 -0.003 0.000 2.425 99 Y HA 0.491 5.041 4.550 0.001 0.000 0.347 99 Y C -0.199 175.665 175.900 -0.060 0.000 0.976 99 Y CA -1.527 56.556 58.100 -0.029 0.000 1.190 99 Y CB 0.645 39.114 38.460 0.016 0.000 1.136 99 Y HN 0.531 nan 8.280 nan 0.000 0.517 100 L N 7.256 128.428 121.223 -0.085 0.000 2.295 100 L HA 0.276 4.616 4.340 0.001 0.000 0.288 100 L C 0.230 176.847 176.870 -0.422 0.000 1.079 100 L CA -0.139 54.572 54.840 -0.215 0.000 0.830 100 L CB 0.363 42.365 42.059 -0.095 0.000 1.200 100 L HN 0.577 nan 8.230 nan 0.000 0.438 101 E N 4.042 123.905 120.200 -0.563 0.000 2.349 101 E HA 0.603 4.953 4.350 0.001 0.000 0.265 101 E C -0.645 175.823 176.600 -0.219 0.000 1.064 101 E CA -0.425 55.649 56.400 -0.543 0.000 0.886 101 E CB 2.559 31.944 29.700 -0.526 0.000 1.036 101 E HN 0.432 nan 8.360 nan 0.000 0.413 102 I N 0.828 121.331 120.570 -0.113 0.000 2.785 102 I HA 0.113 4.283 4.170 0.001 0.000 0.293 102 I C -0.852 175.293 176.117 0.047 0.000 1.446 102 I CA -0.414 60.874 61.300 -0.021 0.000 1.028 102 I CB 1.947 39.957 38.000 0.017 0.000 1.349 102 I HN 0.672 nan 8.210 nan 0.000 0.438 103 S N 4.953 120.677 115.700 0.039 0.000 2.632 103 S HA 0.533 5.004 4.470 0.001 0.000 0.271 103 S C 1.142 175.802 174.600 0.101 0.000 1.260 103 S CA 0.110 58.350 58.200 0.067 0.000 1.010 103 S CB 1.803 65.020 63.200 0.028 0.000 0.965 103 S HN 0.849 nan 8.310 nan 0.000 0.534 104 A N 1.888 124.794 122.820 0.144 0.000 2.032 104 A HA 0.106 4.426 4.320 0.001 0.000 0.221 104 A C 2.259 179.809 177.584 -0.057 0.000 1.165 104 A CA 1.875 54.004 52.037 0.153 0.000 0.645 104 A CB -1.647 17.464 19.000 0.184 0.000 0.807 104 A HN 1.308 nan 8.150 nan 0.000 0.453 105 A N -0.396 122.405 122.820 -0.032 0.000 1.824 105 A HA -0.162 4.159 4.320 0.001 0.000 0.215 105 A C 2.029 179.545 177.584 -0.112 0.000 1.209 105 A CA 1.639 53.639 52.037 -0.062 0.000 0.614 105 A CB -0.612 18.369 19.000 -0.032 0.000 0.852 105 A HN 0.395 nan 8.150 nan 0.000 0.447 106 E N -0.440 119.707 120.200 -0.088 0.000 2.077 106 E HA -0.128 4.223 4.350 0.001 0.000 0.193 106 E C 2.207 178.707 176.600 -0.167 0.000 0.989 106 E CA 1.137 57.478 56.400 -0.100 0.000 0.800 106 E CB -0.833 28.832 29.700 -0.059 0.000 0.746 106 E HN 0.561 nan 8.360 nan 0.000 0.452 107 G N 0.908 109.581 108.800 -0.212 0.000 2.513 107 G HA2 -0.281 3.680 3.960 0.001 0.000 0.219 107 G HA3 -0.281 3.680 3.960 0.001 0.000 0.219 107 G C 1.786 176.266 174.900 -0.699 0.000 1.160 107 G CA 1.373 46.242 45.100 -0.385 0.000 0.767 107 G HN 0.253 nan 8.290 nan 0.000 0.571 108 V N 0.069 119.495 119.914 -0.813 0.000 2.667 108 V HA -0.009 4.112 4.120 0.001 0.000 0.252 108 V C 2.726 178.663 176.094 -0.262 0.000 1.065 108 V CA 1.604 63.571 62.300 -0.555 0.000 1.083 108 V CB -0.364 31.217 31.823 -0.404 0.000 0.692 108 V HN 0.298 nan 8.190 nan 0.000 0.468 109 R N -0.064 120.312 120.500 -0.206 0.000 2.148 109 R HA 0.000 4.341 4.340 0.001 0.000 0.223 109 R C 2.199 178.440 176.300 -0.099 0.000 1.088 109 R CA 0.890 56.917 56.100 -0.122 0.000 0.985 109 R CB 0.007 30.249 30.300 -0.096 0.000 0.880 109 R HN 0.450 nan 8.270 nan 0.000 0.451 110 R N -0.944 119.488 120.500 -0.112 0.000 2.317 110 R HA 0.029 4.370 4.340 0.001 0.000 0.208 110 R C 0.947 177.212 176.300 -0.059 0.000 0.914 110 R CA 1.061 57.118 56.100 -0.072 0.000 1.060 110 R CB 0.642 30.906 30.300 -0.059 0.000 1.015 110 R HN 0.179 nan 8.270 nan 0.000 0.498 111 T N -4.597 109.909 114.554 -0.079 0.000 3.145 111 T HA 0.125 4.476 4.350 0.001 0.000 0.281 111 T C 1.307 175.982 174.700 -0.041 0.000 1.003 111 T CA -0.131 61.942 62.100 -0.044 0.000 0.901 111 T CB 1.146 70.003 68.868 -0.019 0.000 1.112 111 T HN 0.126 nan 8.240 nan 0.000 0.535 112 G N 0.658 109.427 108.800 -0.052 0.000 3.210 112 G HA2 0.466 4.427 3.960 0.001 0.000 0.220 112 G HA3 0.466 4.427 3.960 0.001 0.000 0.220 112 G C 0.838 175.721 174.900 -0.029 0.000 1.200 112 G CA 0.009 45.085 45.100 -0.040 0.000 0.834 112 G HN 0.607 nan 8.290 nan 0.000 0.524 113 G N 1.227 110.012 108.800 -0.026 0.000 2.961 113 G HA2 0.182 4.143 3.960 0.001 0.000 0.150 113 G HA3 0.182 4.143 3.960 0.001 0.000 0.150 113 G C 0.786 175.675 174.900 -0.019 0.000 1.864 113 G CA 0.648 45.735 45.100 -0.022 0.000 0.992 113 G HN 0.533 nan 8.290 nan 0.000 0.458 114 N N -0.354 118.334 118.700 -0.019 0.000 2.423 114 N HA 0.039 4.779 4.740 0.001 0.000 0.262 114 N C -0.418 175.079 175.510 -0.022 0.000 1.467 114 N CA 0.038 53.077 53.050 -0.019 0.000 0.847 114 N CB -0.354 38.124 38.487 -0.016 0.000 1.394 114 N HN 0.442 nan 8.380 nan 0.000 0.495 115 T N -1.026 113.514 114.554 -0.024 0.000 2.845 115 T HA 0.401 4.751 4.350 0.001 0.000 0.288 115 T C 0.577 175.252 174.700 -0.041 0.000 0.980 115 T CA -0.570 61.512 62.100 -0.030 0.000 1.071 115 T CB 2.000 70.850 68.868 -0.029 0.000 0.941 115 T HN -0.008 nan 8.240 nan 0.000 0.487 116 V N 4.236 124.119 119.914 -0.051 0.000 2.382 116 V HA 0.087 4.207 4.120 0.001 0.000 0.250 116 V C 0.908 176.938 176.094 -0.106 0.000 1.069 116 V CA 0.070 62.329 62.300 -0.068 0.000 1.130 116 V CB -1.524 30.259 31.823 -0.067 0.000 1.165 116 V HN 0.730 nan 8.190 nan 0.000 0.483 117 R N 5.595 126.038 120.500 -0.096 0.000 2.230 117 R HA 0.272 4.613 4.340 0.001 0.000 0.337 117 R C -1.714 174.492 176.300 -0.157 0.000 1.063 117 R CA -1.611 54.411 56.100 -0.130 0.000 0.935 117 R CB 0.919 31.178 30.300 -0.069 0.000 1.121 117 R HN 0.379 nan 8.270 nan 0.000 0.486 118 P HA -0.217 nan 4.420 nan 0.000 0.215 118 P C 0.804 178.024 177.300 -0.134 0.000 1.163 118 P CA 1.398 64.330 63.100 -0.280 0.000 0.894 118 P CB 0.237 31.492 31.700 -0.742 0.000 0.791 119 L N -2.283 118.851 121.223 -0.149 0.000 2.492 119 L HA 0.027 4.368 4.340 0.001 0.000 0.223 119 L C 0.994 177.863 176.870 -0.001 0.000 1.132 119 L CA 0.399 55.228 54.840 -0.018 0.000 0.850 119 L CB -0.291 41.773 42.059 0.008 0.000 0.966 119 L HN -0.005 nan 8.230 nan 0.000 0.454 120 L N 0.934 122.148 121.223 -0.015 0.000 2.495 120 L HA 0.501 4.842 4.340 0.001 0.000 0.248 120 L C -0.261 176.617 176.870 0.013 0.000 1.229 120 L CA -0.261 54.595 54.840 0.028 0.000 0.942 120 L CB 1.050 43.151 42.059 0.070 0.000 1.242 120 L HN -0.029 nan 8.230 nan 0.000 0.484 121 A N 0.899 123.726 122.820 0.011 0.000 2.342 121 A HA 0.803 5.124 4.320 0.001 0.000 0.323 121 A C 0.386 177.978 177.584 0.013 0.000 1.125 121 A CA -0.330 51.709 52.037 0.004 0.000 0.785 121 A CB 1.284 20.282 19.000 -0.003 0.000 1.221 121 A HN 0.511 nan 8.150 nan 0.000 0.463 122 G N 1.915 110.720 108.800 0.008 0.000 2.664 122 G HA2 0.463 4.423 3.960 0.001 0.000 0.242 122 G HA3 0.463 4.423 3.960 0.001 0.000 0.242 122 G C -1.648 173.257 174.900 0.009 0.000 1.225 122 G CA -0.576 44.530 45.100 0.009 0.000 0.849 122 G HN 0.655 nan 8.290 nan 0.000 0.581 123 P HA 0.255 nan 4.420 nan 0.000 0.297 123 P C -0.602 176.708 177.300 0.017 0.000 1.303 123 P CA -0.419 62.687 63.100 0.011 0.000 0.753 123 P CB 0.509 32.214 31.700 0.009 0.000 1.281 124 D N -1.429 118.981 120.400 0.017 0.000 2.702 124 D HA -0.192 4.448 4.640 0.001 0.000 0.233 124 D C 1.145 177.466 176.300 0.035 0.000 1.164 124 D CA 0.664 54.678 54.000 0.024 0.000 0.638 124 D CB -1.198 39.617 40.800 0.024 0.000 1.041 124 D HN 0.457 nan 8.370 nan 0.000 0.422 125 R N -0.036 120.484 120.500 0.033 0.000 2.293 125 R HA -0.030 4.311 4.340 0.001 0.000 0.219 125 R C 1.962 178.311 176.300 0.082 0.000 1.091 125 R CA 1.471 57.601 56.100 0.049 0.000 1.004 125 R CB 0.096 30.414 30.300 0.030 0.000 0.865 125 R HN 0.322 nan 8.270 nan 0.000 0.469 126 A N 0.045 122.904 122.820 0.065 0.000 1.924 126 A HA -0.011 4.309 4.320 0.001 0.000 0.211 126 A C 1.715 179.371 177.584 0.120 0.000 1.198 126 A CA 0.521 52.610 52.037 0.088 0.000 0.657 126 A CB -0.020 18.999 19.000 0.033 0.000 0.852 126 A HN 0.235 nan 8.150 nan 0.000 0.454 127 E N 0.885 121.132 120.200 0.079 0.000 2.118 127 E HA -0.162 4.189 4.350 0.001 0.000 0.195 127 E C 1.885 178.533 176.600 0.079 0.000 0.992 127 E CA 1.532 57.973 56.400 0.069 0.000 0.804 127 E CB -0.192 29.536 29.700 0.046 0.000 0.741 127 E HN 0.607 nan 8.360 nan 0.000 0.458 128 K N -0.591 119.859 120.400 0.084 0.000 2.097 128 K HA -0.177 4.144 4.320 0.001 0.000 0.206 128 K C 2.092 178.742 176.600 0.084 0.000 1.049 128 K CA 1.247 57.578 56.287 0.073 0.000 0.933 128 K CB -0.261 32.282 32.500 0.071 0.000 0.717 128 K HN 0.199 nan 8.250 nan 0.000 0.442 129 Y N 1.821 122.135 120.300 0.023 0.000 2.220 129 Y HA -0.122 4.429 4.550 0.001 0.000 0.291 129 Y C 2.352 178.275 175.900 0.037 0.000 1.129 129 Y CA 1.276 59.393 58.100 0.029 0.000 1.161 129 Y CB 0.114 38.587 38.460 0.020 0.000 0.997 129 Y HN -0.090 nan 8.280 nan 0.000 0.522 130 R N -0.337 120.271 120.500 0.179 0.000 2.091 130 R HA -0.195 4.145 4.340 0.001 0.000 0.238 130 R C 2.405 178.727 176.300 0.037 0.000 1.136 130 R CA 1.121 57.289 56.100 0.113 0.000 0.959 130 R CB -0.550 29.811 30.300 0.101 0.000 0.856 130 R HN 0.432 nan 8.270 nan 0.000 0.437 131 A N 1.200 124.035 122.820 0.024 0.000 1.858 131 A HA -0.139 4.181 4.320 0.001 0.000 0.216 131 A C 2.183 179.754 177.584 -0.022 0.000 1.190 131 A CA 1.055 53.096 52.037 0.007 0.000 0.617 131 A CB -0.652 18.355 19.000 0.013 0.000 0.827 131 A HN 0.188 nan 8.150 nan 0.000 0.443 132 L N -1.140 120.046 121.223 -0.063 0.000 2.013 132 L HA -0.282 4.059 4.340 0.001 0.000 0.212 132 L C 2.886 179.707 176.870 -0.081 0.000 1.073 132 L CA 2.165 56.950 54.840 -0.092 0.000 0.753 132 L CB -0.471 41.479 42.059 -0.182 0.000 0.890 132 L HN 0.621 nan 8.230 nan 0.000 0.432 133 M N -0.531 118.988 119.600 -0.134 0.000 2.080 133 M HA -0.230 4.251 4.480 0.001 0.000 0.260 133 M C 2.358 178.681 176.300 0.038 0.000 1.068 133 M CA 2.159 57.433 55.300 -0.043 0.000 1.109 133 M CB -0.118 32.461 32.600 -0.034 0.000 1.342 133 M HN 0.271 nan 8.290 nan 0.000 0.405 134 A N 0.681 123.515 122.820 0.024 0.000 1.835 134 A HA -0.249 4.072 4.320 0.001 0.000 0.215 134 A C 2.163 179.759 177.584 0.021 0.000 1.199 134 A CA 2.226 54.283 52.037 0.033 0.000 0.615 134 A CB -0.984 18.032 19.000 0.026 0.000 0.838 134 A HN 0.623 nan 8.150 nan 0.000 0.444 135 K N -0.685 119.717 120.400 0.003 0.000 2.113 135 K HA -0.181 4.140 4.320 0.001 0.000 0.208 135 K C 2.176 178.753 176.600 -0.038 0.000 1.047 135 K CA 1.783 58.061 56.287 -0.015 0.000 0.928 135 K CB -0.114 32.375 32.500 -0.018 0.000 0.716 135 K HN 0.460 nan 8.250 nan 0.000 0.446 136 R N -0.812 119.670 120.500 -0.031 0.000 2.206 136 R HA 0.149 4.489 4.340 0.001 0.000 0.198 136 R C 2.303 178.572 176.300 -0.053 0.000 0.986 136 R CA 0.564 56.599 56.100 -0.109 0.000 1.029 136 R CB -0.042 30.198 30.300 -0.100 0.000 0.966 136 R HN 0.170 nan 8.270 nan 0.000 0.487 137 A N 2.506 125.400 122.820 0.122 0.000 1.929 137 A HA -0.187 4.134 4.320 0.001 0.000 0.221 137 A C -0.491 177.128 177.584 0.058 0.000 1.211 137 A CA 1.699 53.856 52.037 0.200 0.000 0.657 137 A CB -1.531 17.574 19.000 0.175 0.000 0.827 137 A HN 0.159 nan 8.150 nan 0.000 0.462 138 P HA -0.160 nan 4.420 nan 0.000 0.215 138 P C 1.510 178.748 177.300 -0.104 0.000 1.157 138 P CA 1.151 64.230 63.100 -0.034 0.000 0.874 138 P CB -0.200 31.480 31.700 -0.034 0.000 0.790 139 L N -2.721 118.390 121.223 -0.187 0.000 2.012 139 L HA -0.227 4.114 4.340 0.001 0.000 0.210 139 L C 2.517 179.190 176.870 -0.329 0.000 1.073 139 L CA 1.732 56.406 54.840 -0.276 0.000 0.748 139 L CB -1.431 40.396 42.059 -0.387 0.000 0.891 139 L HN -0.016 nan 8.230 nan 0.000 0.431 140 Y N 0.352 120.450 120.300 -0.336 0.000 2.256 140 Y HA -0.197 4.354 4.550 0.001 0.000 0.288 140 Y C 2.755 178.295 175.900 -0.600 0.000 1.155 140 Y CA 1.059 58.787 58.100 -0.621 0.000 1.203 140 Y CB -0.522 37.164 38.460 -1.290 0.000 0.980 140 Y HN 0.086 nan 8.280 nan 0.000 0.530 141 R N -0.177 120.168 120.500 -0.259 0.000 2.090 141 R HA -0.087 4.253 4.340 0.001 0.000 0.228 141 R C 2.239 178.514 176.300 -0.041 0.000 1.110 141 R CA 1.191 57.243 56.100 -0.079 0.000 0.973 141 R CB -0.315 29.991 30.300 0.010 0.000 0.869 141 R HN 0.320 nan 8.270 nan 0.000 0.440 142 R N 0.576 121.036 120.500 -0.067 0.000 2.096 142 R HA -0.094 4.246 4.340 0.001 0.000 0.235 142 R C 2.241 178.524 176.300 -0.028 0.000 1.127 142 R CA 1.719 57.792 56.100 -0.044 0.000 0.968 142 R CB -0.273 29.991 30.300 -0.061 0.000 0.861 142 R HN 0.243 nan 8.270 nan 0.000 0.440 143 V N -2.808 117.083 119.914 -0.038 0.000 3.660 143 V HA 0.398 4.518 4.120 0.001 0.000 0.276 143 V C 0.615 176.729 176.094 0.032 0.000 1.317 143 V CA 0.008 62.306 62.300 -0.002 0.000 1.097 143 V CB 0.199 32.019 31.823 -0.006 0.000 0.863 143 V HN 0.109 nan 8.190 nan 0.000 0.438 144 A N 1.461 124.302 122.820 0.034 0.000 2.309 144 A HA 0.543 4.864 4.320 0.001 0.000 0.290 144 A C 1.217 178.851 177.584 0.084 0.000 1.206 144 A CA 0.454 52.544 52.037 0.089 0.000 0.850 144 A CB 0.470 19.566 19.000 0.160 0.000 1.118 144 A HN 0.699 nan 8.150 nan 0.000 0.523 145 T N 0.195 114.795 114.554 0.078 0.000 3.081 145 T HA 0.329 4.680 4.350 0.001 0.000 0.250 145 T C 0.354 175.088 174.700 0.057 0.000 1.100 145 T CA 0.531 62.667 62.100 0.059 0.000 1.038 145 T CB -0.275 68.623 68.868 0.050 0.000 0.962 145 T HN 0.724 nan 8.240 nan 0.000 0.516 146 M N 1.145 120.789 119.600 0.072 0.000 2.265 146 M HA 0.403 4.884 4.480 0.001 0.000 0.262 146 M C -1.981 174.365 176.300 0.076 0.000 1.026 146 M CA -0.517 54.813 55.300 0.050 0.000 0.987 146 M CB 1.935 34.540 32.600 0.009 0.000 1.937 146 M HN -0.120 nan 8.290 nan 0.000 0.481 147 R N 3.643 124.186 120.500 0.071 0.000 2.215 147 R HA 0.617 4.957 4.340 0.001 0.000 0.337 147 R C -1.226 175.059 176.300 -0.025 0.000 1.010 147 R CA -0.529 55.603 56.100 0.054 0.000 0.871 147 R CB 1.788 32.149 30.300 0.101 0.000 1.134 147 R HN 0.504 nan 8.270 nan 0.000 0.477 148 V N 2.637 122.503 119.914 -0.081 0.000 2.513 148 V HA 0.099 4.220 4.120 0.001 0.000 0.299 148 V C -0.307 175.733 176.094 -0.091 0.000 1.035 148 V CA -0.735 61.534 62.300 -0.051 0.000 0.889 148 V CB 2.131 33.904 31.823 -0.084 0.000 0.988 148 V HN 0.623 nan 8.190 nan 0.000 0.440 149 D N 2.378 122.764 120.400 -0.023 0.000 2.313 149 D HA 0.290 4.930 4.640 0.001 0.000 0.239 149 D C 0.916 177.196 176.300 -0.033 0.000 1.142 149 D CA -0.015 53.947 54.000 -0.064 0.000 0.847 149 D CB 1.594 42.369 40.800 -0.042 0.000 1.082 149 D HN 0.666 nan 8.370 nan 0.000 0.480 150 T N 0.836 115.354 114.554 -0.060 0.000 3.145 150 T HA 0.099 4.450 4.350 0.001 0.000 0.255 150 T C 1.208 175.888 174.700 -0.034 0.000 1.039 150 T CA -0.420 61.659 62.100 -0.035 0.000 0.928 150 T CB -0.137 68.707 68.868 -0.041 0.000 1.029 150 T HN 0.188 nan 8.240 nan 0.000 0.554 151 N N 2.556 121.232 118.700 -0.039 0.000 2.053 151 N HA -0.026 4.715 4.740 0.001 0.000 0.187 151 N C 0.703 176.196 175.510 -0.027 0.000 1.089 151 N CA 0.646 53.676 53.050 -0.033 0.000 0.888 151 N CB -0.192 38.276 38.487 -0.032 0.000 1.047 151 N HN 0.353 nan 8.380 nan 0.000 0.434 152 R N 1.242 121.727 120.500 -0.026 0.000 2.351 152 R HA 0.148 4.489 4.340 0.001 0.000 0.321 152 R C -0.599 175.687 176.300 -0.024 0.000 1.182 152 R CA 0.281 56.366 56.100 -0.024 0.000 1.011 152 R CB 0.031 30.316 30.300 -0.024 0.000 1.048 152 R HN 0.297 nan 8.270 nan 0.000 0.490 153 R N 1.731 122.219 120.500 -0.020 0.000 2.765 153 R HA 0.084 4.425 4.340 0.001 0.000 0.277 153 R C -1.761 174.531 176.300 -0.012 0.000 1.028 153 R CA -0.816 55.274 56.100 -0.016 0.000 0.860 153 R CB 0.770 31.064 30.300 -0.010 0.000 1.270 153 R HN 0.495 nan 8.270 nan 0.000 0.484 154 N N 1.840 120.535 118.700 -0.008 0.000 2.426 154 N HA 0.307 5.048 4.740 0.001 0.000 0.275 154 N C -2.071 173.438 175.510 -0.001 0.000 1.019 154 N CA -2.017 51.030 53.050 -0.006 0.000 0.941 154 N CB 1.590 40.073 38.487 -0.006 0.000 1.123 154 N HN 0.244 nan 8.380 nan 0.000 0.486 155 P HA -0.164 nan 4.420 nan 0.000 0.219 155 P C 0.882 178.185 177.300 0.005 0.000 1.151 155 P CA 1.687 64.787 63.100 -0.000 0.000 0.850 155 P CB 0.126 31.825 31.700 -0.002 0.000 0.784 156 G N -1.075 107.729 108.800 0.006 0.000 2.492 156 G HA2 -0.016 3.945 3.960 0.001 0.000 0.214 156 G HA3 -0.016 3.945 3.960 0.001 0.000 0.214 156 G C 1.528 176.438 174.900 0.016 0.000 1.147 156 G CA 0.577 45.683 45.100 0.010 0.000 0.809 156 G HN 0.327 nan 8.290 nan 0.000 0.533 157 A N 0.278 123.107 122.820 0.015 0.000 2.121 157 A HA 0.216 4.537 4.320 0.001 0.000 0.218 157 A C 2.396 180.008 177.584 0.046 0.000 1.154 157 A CA 1.385 53.434 52.037 0.020 0.000 0.679 157 A CB -0.206 18.796 19.000 0.004 0.000 0.795 157 A HN 0.226 nan 8.150 nan 0.000 0.458 158 V N -0.779 119.162 119.914 0.044 0.000 2.446 158 V HA -0.144 3.976 4.120 0.001 0.000 0.244 158 V C 2.482 178.613 176.094 0.062 0.000 1.039 158 V CA 1.680 64.020 62.300 0.067 0.000 1.045 158 V CB -0.543 31.300 31.823 0.033 0.000 0.681 158 V HN 0.348 nan 8.190 nan 0.000 0.459 159 V N 0.044 119.979 119.914 0.035 0.000 2.515 159 V HA -0.237 3.884 4.120 0.001 0.000 0.250 159 V C 2.578 178.692 176.094 0.033 0.000 1.058 159 V CA 1.869 64.182 62.300 0.022 0.000 1.064 159 V CB -0.844 30.988 31.823 0.016 0.000 0.675 159 V HN 0.424 nan 8.190 nan 0.000 0.461 160 R N -0.627 119.903 120.500 0.049 0.000 2.070 160 R HA -0.170 4.170 4.340 0.001 0.000 0.233 160 R C 2.433 178.793 176.300 0.099 0.000 1.137 160 R CA 1.999 58.134 56.100 0.057 0.000 0.945 160 R CB -0.668 29.661 30.300 0.048 0.000 0.845 160 R HN 0.700 nan 8.270 nan 0.000 0.430 161 H N 0.143 119.211 119.070 -0.004 0.000 2.319 161 H HA -0.135 4.421 4.556 0.001 0.000 0.299 161 H C 2.026 177.354 175.328 -0.001 0.000 1.092 161 H CA 1.827 57.872 56.048 -0.004 0.000 1.302 161 H CB 0.054 29.810 29.762 -0.009 0.000 1.373 161 H HN 0.137 nan 8.280 nan 0.000 0.497 162 I N 0.896 121.413 120.570 -0.090 0.000 2.076 162 I HA -0.349 3.821 4.170 0.001 0.000 0.237 162 I C 2.613 178.682 176.117 -0.079 0.000 1.059 162 I CA 1.220 62.425 61.300 -0.159 0.000 1.317 162 I CB -0.377 37.572 38.000 -0.085 0.000 1.037 162 I HN 0.315 nan 8.210 nan 0.000 0.398 163 L N 0.658 121.866 121.223 -0.025 0.000 2.129 163 L HA -0.258 4.083 4.340 0.001 0.000 0.212 163 L C 2.804 179.673 176.870 -0.002 0.000 1.087 163 L CA 1.795 56.630 54.840 -0.008 0.000 0.757 163 L CB -0.904 41.158 42.059 0.005 0.000 0.896 163 L HN 0.460 nan 8.230 nan 0.000 0.434 164 S N -0.019 115.687 115.700 0.011 0.000 2.357 164 S HA -0.148 4.322 4.470 0.001 0.000 0.221 164 S C 2.014 176.620 174.600 0.011 0.000 1.031 164 S CA 0.504 58.719 58.200 0.025 0.000 0.982 164 S CB -0.326 62.911 63.200 0.062 0.000 0.853 164 S HN 0.384 nan 8.310 nan 0.000 0.458 165 R N 0.655 121.145 120.500 -0.017 0.000 2.316 165 R HA 0.252 4.593 4.340 0.001 0.000 0.202 165 R C 1.689 177.972 176.300 -0.028 0.000 1.029 165 R CA 0.513 56.595 56.100 -0.031 0.000 1.018 165 R CB -0.415 29.826 30.300 -0.098 0.000 0.888 165 R HN 0.464 nan 8.270 nan 0.000 0.471 166 L N -0.066 121.142 121.223 -0.026 0.000 2.529 166 L HA 0.014 4.355 4.340 0.001 0.000 0.223 166 L C 1.781 178.649 176.870 -0.003 0.000 1.113 166 L CA 0.661 55.492 54.840 -0.014 0.000 0.861 166 L CB 0.136 42.187 42.059 -0.014 0.000 1.012 166 L HN 0.163 nan 8.230 nan 0.000 0.461 167 Q N -0.429 119.371 119.800 -0.000 0.000 2.350 167 Q HA 0.118 4.459 4.340 0.001 0.000 0.225 167 Q C 0.229 176.232 176.000 0.006 0.000 0.878 167 Q CA 0.076 55.881 55.803 0.004 0.000 0.935 167 Q CB 1.399 30.140 28.738 0.005 0.000 1.099 167 Q HN 0.339 nan 8.270 nan 0.000 0.527 168 V N -0.216 119.702 119.914 0.007 0.000 2.547 168 V HA 0.585 4.706 4.120 0.001 0.000 0.299 168 V C -2.188 173.911 176.094 0.009 0.000 1.040 168 V CA -1.853 60.453 62.300 0.010 0.000 0.913 168 V CB 1.071 32.903 31.823 0.016 0.000 0.992 168 V HN -0.020 nan 8.190 nan 0.000 0.449 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.106 63.100 0.009 0.000 0.800 169 P CB 0.000 31.705 31.700 0.008 0.000 0.726