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 1i10_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATLKDQLIYN LLKEEQTPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVIEDKLKGE MMDLQHGSLF LRTPKIVSGK DYNVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPNC KLLIVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH PLSCHGWVLG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPDLGTD KDKEQWKEVH KQVVESAYEV IKLKGYTSWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PVSTMIKGLY GIKDDVFLSV PCILGQNGIS DATA SEQUENCE DLVKVTLTSE EEARLKKSAD TLWGIQKELQ F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 T N -2.087 112.473 114.554 0.009 0.000 2.667 2 T HA 0.356 4.706 4.350 -0.000 0.000 0.305 2 T C 1.349 176.054 174.700 0.008 0.000 1.022 2 T CA 0.541 62.645 62.100 0.007 0.000 0.995 2 T CB 0.327 69.198 68.868 0.005 0.000 1.026 2 T HN 0.812 nan 8.240 nan 0.000 0.527 3 L N 0.599 121.826 121.223 0.006 0.000 1.994 3 L HA 0.042 4.381 4.340 -0.000 0.000 0.208 3 L C 2.734 179.609 176.870 0.008 0.000 1.071 3 L CA 2.061 56.905 54.840 0.006 0.000 0.745 3 L CB -1.191 40.869 42.059 0.003 0.000 0.892 3 L HN 0.912 nan 8.230 nan 0.000 0.431 4 K N -0.781 119.623 120.400 0.006 0.000 2.044 4 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 4 K C 1.654 178.262 176.600 0.014 0.000 1.049 4 K CA 2.138 58.429 56.287 0.007 0.000 0.927 4 K CB -0.236 32.265 32.500 0.002 0.000 0.713 4 K HN 0.382 nan 8.250 nan 0.000 0.443 5 D N 0.382 120.792 120.400 0.017 0.000 2.224 5 D HA -0.095 4.544 4.640 -0.000 0.000 0.205 5 D C 1.880 178.205 176.300 0.041 0.000 0.965 5 D CA 0.902 54.919 54.000 0.030 0.000 0.852 5 D CB 0.057 40.873 40.800 0.027 0.000 0.947 5 D HN 0.401 nan 8.370 nan 0.000 0.494 6 Q N -0.399 119.419 119.800 0.029 0.000 2.230 6 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 6 Q C 1.922 177.940 176.000 0.030 0.000 0.963 6 Q CA 0.477 56.296 55.803 0.027 0.000 0.866 6 Q CB 0.192 28.940 28.738 0.017 0.000 0.931 6 Q HN 0.216 nan 8.270 nan 0.000 0.452 7 L N -0.174 121.066 121.223 0.028 0.000 2.168 7 L HA 0.183 4.523 4.340 -0.000 0.000 0.203 7 L C 0.343 177.237 176.870 0.041 0.000 1.078 7 L CA 1.079 55.935 54.840 0.026 0.000 0.780 7 L CB 0.575 42.644 42.059 0.016 0.000 0.939 7 L HN -0.032 nan 8.230 nan 0.000 0.451 8 I N -0.121 120.478 120.570 0.047 0.000 2.389 8 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 8 I C -1.257 174.921 176.117 0.101 0.000 0.999 8 I CA -0.861 60.474 61.300 0.060 0.000 1.129 8 I CB 1.323 39.338 38.000 0.024 0.000 1.288 8 I HN -0.026 nan 8.210 nan 0.000 0.444 9 Y N 7.981 128.279 120.300 -0.003 0.000 2.365 9 Y HA 0.249 4.799 4.550 -0.000 0.000 0.340 9 Y C 0.162 176.061 175.900 -0.002 0.000 1.016 9 Y CA -0.388 57.711 58.100 -0.002 0.000 1.196 9 Y CB 0.566 39.025 38.460 -0.002 0.000 1.167 9 Y HN 0.585 nan 8.280 nan 0.000 0.509 10 N N 5.015 123.430 118.700 -0.475 0.000 2.518 10 N HA 0.134 4.874 4.740 -0.000 0.000 0.283 10 N C -0.490 174.629 175.510 -0.652 0.000 1.119 10 N CA -0.186 52.616 53.050 -0.414 0.000 0.983 10 N CB 1.056 39.404 38.487 -0.233 0.000 1.139 10 N HN 0.831 nan 8.380 nan 0.000 0.465 11 L N 2.720 123.722 121.223 -0.367 0.000 2.685 11 L HA 0.388 4.728 4.340 -0.000 0.000 0.235 11 L C 0.344 177.126 176.870 -0.147 0.000 1.070 11 L CA 0.304 54.976 54.840 -0.279 0.000 0.888 11 L CB 0.096 42.071 42.059 -0.140 0.000 1.203 11 L HN 0.520 nan 8.230 nan 0.000 0.499 12 L N -0.448 120.706 121.223 -0.114 0.000 2.330 12 L HA 0.359 4.699 4.340 -0.000 0.000 0.271 12 L C 0.578 177.413 176.870 -0.058 0.000 1.013 12 L CA -0.592 54.207 54.840 -0.068 0.000 0.816 12 L CB 2.216 44.246 42.059 -0.048 0.000 1.287 12 L HN 0.038 nan 8.230 nan 0.000 0.435 13 K N 1.010 121.386 120.400 -0.040 0.000 2.822 13 K HA 0.106 4.426 4.320 -0.000 0.000 0.237 13 K C -0.462 176.123 176.600 -0.026 0.000 1.128 13 K CA 0.125 56.393 56.287 -0.031 0.000 1.317 13 K CB 0.114 32.601 32.500 -0.021 0.000 1.759 13 K HN 0.491 nan 8.250 nan 0.000 0.520 14 E N 1.268 121.457 120.200 -0.018 0.000 3.132 14 E HA 0.149 4.499 4.350 -0.000 0.000 0.241 14 E C -1.110 175.484 176.600 -0.009 0.000 1.196 14 E CA -0.055 56.337 56.400 -0.014 0.000 0.869 14 E CB 1.176 30.869 29.700 -0.012 0.000 1.387 14 E HN 0.295 nan 8.360 nan 0.000 0.393 15 E N 2.911 123.106 120.200 -0.010 0.000 2.873 15 E HA 0.096 4.446 4.350 -0.000 0.000 0.232 15 E C 0.103 176.700 176.600 -0.005 0.000 1.123 15 E CA 0.030 56.426 56.400 -0.006 0.000 0.809 15 E CB 0.737 30.434 29.700 -0.005 0.000 1.366 15 E HN 0.452 nan 8.360 nan 0.000 0.400 16 Q N 0.389 120.187 119.800 -0.004 0.000 1.509 16 Q HA 0.186 4.526 4.340 -0.000 0.000 0.747 16 Q C -0.360 175.640 176.000 0.000 0.000 0.916 16 Q CA 0.184 55.985 55.803 -0.003 0.000 0.831 16 Q CB -0.322 28.413 28.738 -0.003 0.000 2.274 16 Q HN 0.379 nan 8.270 nan 0.000 0.257 17 T N 1.046 115.602 114.554 0.003 0.000 1.969 17 T HA -0.039 4.311 4.350 -0.000 0.000 0.592 17 T C -2.594 172.109 174.700 0.005 0.000 0.903 17 T CA -0.187 61.917 62.100 0.006 0.000 3.149 17 T CB -1.370 67.502 68.868 0.006 0.000 1.870 17 T HN 0.428 nan 8.240 nan 0.000 0.458 18 P HA 0.238 nan 4.420 nan 0.000 0.268 18 P C 0.618 177.924 177.300 0.009 0.000 1.204 18 P CA -0.118 62.985 63.100 0.006 0.000 0.768 18 P CB 1.068 32.771 31.700 0.005 0.000 0.842 19 Q N 2.418 122.223 119.800 0.008 0.000 2.250 19 Q HA 0.041 4.381 4.340 -0.000 0.000 0.200 19 Q C 0.005 176.012 176.000 0.011 0.000 0.941 19 Q CA 1.336 57.144 55.803 0.009 0.000 0.872 19 Q CB 0.078 28.821 28.738 0.008 0.000 0.965 19 Q HN 0.527 nan 8.270 nan 0.000 0.480 20 N N 0.313 119.020 118.700 0.012 0.000 2.727 20 N HA 0.167 4.907 4.740 -0.000 0.000 0.252 20 N C -1.664 173.855 175.510 0.014 0.000 1.283 20 N CA -0.286 52.773 53.050 0.014 0.000 0.782 20 N CB 1.103 39.599 38.487 0.014 0.000 1.199 20 N HN -0.090 nan 8.380 nan 0.000 0.520 21 K N 2.202 122.611 120.400 0.015 0.000 2.207 21 K HA 0.602 4.922 4.320 -0.000 0.000 0.255 21 K C -1.236 175.373 176.600 0.016 0.000 0.941 21 K CA -0.472 55.823 56.287 0.013 0.000 0.825 21 K CB 1.285 33.793 32.500 0.013 0.000 1.119 21 K HN 0.215 nan 8.250 nan 0.000 0.430 22 I N 2.203 122.780 120.570 0.012 0.000 2.608 22 I HA 0.254 4.424 4.170 -0.000 0.000 0.295 22 I C -0.556 175.564 176.117 0.005 0.000 1.049 22 I CA -0.810 60.498 61.300 0.013 0.000 1.063 22 I CB 2.580 40.588 38.000 0.013 0.000 1.248 22 I HN 0.605 nan 8.210 nan 0.000 0.424 23 T N 4.605 119.163 114.554 0.008 0.000 2.856 23 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 23 T C -0.681 174.015 174.700 -0.007 0.000 1.008 23 T CA -0.452 61.645 62.100 -0.006 0.000 0.997 23 T CB 2.054 70.924 68.868 0.005 0.000 0.992 23 T HN 0.175 nan 8.240 nan 0.000 0.454 24 V N 3.510 123.411 119.914 -0.023 0.000 2.409 24 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 24 V C -0.342 175.729 176.094 -0.038 0.000 1.020 24 V CA -0.730 61.556 62.300 -0.024 0.000 0.848 24 V CB 1.868 33.676 31.823 -0.024 0.000 0.990 24 V HN 0.700 nan 8.190 nan 0.000 0.430 25 V N 4.244 124.142 119.914 -0.028 0.000 2.318 25 V HA 0.850 4.970 4.120 -0.000 0.000 0.271 25 V C 0.587 176.668 176.094 -0.023 0.000 1.030 25 V CA 0.297 62.581 62.300 -0.026 0.000 0.844 25 V CB 0.681 32.512 31.823 0.014 0.000 1.015 25 V HN 1.234 nan 8.190 nan 0.000 0.460 26 G N 3.490 112.269 108.800 -0.034 0.000 3.393 26 G HA2 0.038 3.998 3.960 -0.000 0.000 0.676 26 G HA3 0.038 3.998 3.960 -0.000 0.000 0.676 26 G C -0.458 174.413 174.900 -0.048 0.000 1.224 26 G CA -0.359 44.724 45.100 -0.029 0.000 1.109 26 G HN 1.427 nan 8.290 nan 0.000 0.519 27 V N 1.456 121.335 119.914 -0.058 0.000 3.170 27 V HA 0.691 4.811 4.120 -0.000 0.000 0.354 27 V C 1.385 177.425 176.094 -0.091 0.000 1.350 27 V CA 0.780 63.039 62.300 -0.070 0.000 1.244 27 V CB -0.101 31.682 31.823 -0.066 0.000 1.222 27 V HN 1.544 nan 8.190 nan 0.000 0.478 28 G N 0.092 108.832 108.800 -0.100 0.000 2.583 28 G HA2 0.390 4.350 3.960 -0.000 0.000 0.275 28 G HA3 0.390 4.350 3.960 -0.000 0.000 0.275 28 G C 1.187 175.973 174.900 -0.191 0.000 1.342 28 G CA 0.057 45.068 45.100 -0.148 0.000 1.030 28 G HN 0.699 nan 8.290 nan 0.000 0.520 29 A N -1.403 121.238 122.820 -0.299 0.000 1.940 29 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 29 A C 2.532 179.961 177.584 -0.258 0.000 1.176 29 A CA 2.147 53.968 52.037 -0.361 0.000 0.631 29 A CB -0.615 17.986 19.000 -0.664 0.000 0.814 29 A HN 0.499 nan 8.150 nan 0.000 0.446 30 V N -0.310 119.494 119.914 -0.184 0.000 2.379 30 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 30 V C 2.819 178.857 176.094 -0.094 0.000 1.044 30 V CA 1.842 64.068 62.300 -0.123 0.000 1.036 30 V CB -1.438 30.338 31.823 -0.078 0.000 0.664 30 V HN 0.597 nan 8.190 nan 0.000 0.453 31 G N -0.417 108.332 108.800 -0.086 0.000 2.422 31 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 31 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 31 G C 1.482 176.350 174.900 -0.053 0.000 1.146 31 G CA 0.879 45.944 45.100 -0.059 0.000 0.769 31 G HN 0.329 nan 8.290 nan 0.000 0.547 32 M N 0.971 120.527 119.600 -0.073 0.000 2.349 32 M HA 0.243 4.723 4.480 -0.000 0.000 0.266 32 M C 2.837 179.132 176.300 -0.009 0.000 1.076 32 M CA 0.646 55.920 55.300 -0.043 0.000 1.126 32 M CB -0.924 31.645 32.600 -0.053 0.000 1.392 32 M HN 0.305 nan 8.290 nan 0.000 0.440 33 A N -0.483 122.305 122.820 -0.053 0.000 1.897 33 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 33 A C 2.474 180.097 177.584 0.066 0.000 1.181 33 A CA 1.474 53.520 52.037 0.016 0.000 0.620 33 A CB -1.131 17.790 19.000 -0.132 0.000 0.821 33 A HN 0.532 nan 8.150 nan 0.000 0.443 34 C N -0.758 118.553 119.300 0.018 0.000 2.413 34 C HA 0.025 4.485 4.460 -0.000 0.000 0.277 34 C C 3.279 178.290 174.990 0.034 0.000 1.265 34 C CA 0.797 59.831 59.018 0.026 0.000 1.752 34 C CB -1.390 26.352 27.740 0.004 0.000 1.998 34 C HN 0.691 nan 8.230 nan 0.000 0.489 35 A N 0.186 123.022 122.820 0.025 0.000 1.855 35 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 35 A C 2.008 179.621 177.584 0.049 0.000 1.191 35 A CA 1.725 53.778 52.037 0.027 0.000 0.613 35 A CB -0.635 18.371 19.000 0.011 0.000 0.829 35 A HN 0.451 nan 8.150 nan 0.000 0.442 36 I N -0.088 120.528 120.570 0.077 0.000 2.286 36 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 36 I C 2.416 178.587 176.117 0.089 0.000 1.115 36 I CA 1.842 63.200 61.300 0.097 0.000 1.392 36 I CB -0.199 37.892 38.000 0.152 0.000 1.065 36 I HN 0.213 nan 8.210 nan 0.000 0.418 37 S N 0.115 115.873 115.700 0.096 0.000 2.402 37 S HA -0.017 4.453 4.470 -0.000 0.000 0.229 37 S C 2.017 176.653 174.600 0.059 0.000 1.021 37 S CA 1.319 59.569 58.200 0.083 0.000 0.974 37 S CB -0.309 62.946 63.200 0.092 0.000 0.800 37 S HN 0.446 nan 8.310 nan 0.000 0.484 38 I N 1.148 121.749 120.570 0.050 0.000 2.286 38 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 38 I C 1.916 178.056 176.117 0.039 0.000 1.104 38 I CA 0.911 62.234 61.300 0.039 0.000 1.397 38 I CB -0.297 37.721 38.000 0.029 0.000 1.072 38 I HN 0.233 nan 8.210 nan 0.000 0.417 39 L N -0.148 121.101 121.223 0.043 0.000 2.046 39 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 39 L C 2.436 179.335 176.870 0.048 0.000 1.077 39 L CA 1.510 56.377 54.840 0.044 0.000 0.747 39 L CB -0.405 41.684 42.059 0.050 0.000 0.896 39 L HN 0.267 nan 8.230 nan 0.000 0.432 40 M N -0.910 118.720 119.600 0.051 0.000 2.659 40 M HA -0.090 4.390 4.480 -0.000 0.000 0.243 40 M C 1.268 177.592 176.300 0.041 0.000 1.111 40 M CA 1.141 56.469 55.300 0.047 0.000 1.070 40 M CB 0.043 32.668 32.600 0.041 0.000 1.525 40 M HN 0.084 nan 8.290 nan 0.000 0.517 41 K N -0.215 120.209 120.400 0.040 0.000 2.373 41 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 41 K C -0.556 176.064 176.600 0.035 0.000 1.025 41 K CA -0.091 56.219 56.287 0.038 0.000 1.115 41 K CB 0.594 33.118 32.500 0.040 0.000 0.858 41 K HN 0.040 nan 8.250 nan 0.000 0.525 42 D N 0.709 121.130 120.400 0.034 0.000 2.751 42 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 42 D C 0.442 176.759 176.300 0.028 0.000 1.149 42 D CA 0.643 54.661 54.000 0.030 0.000 0.682 42 D CB -1.409 39.409 40.800 0.029 0.000 1.068 42 D HN 0.283 nan 8.370 nan 0.000 0.429 43 L N -1.633 119.607 121.223 0.028 0.000 2.395 43 L HA 0.193 4.533 4.340 -0.000 0.000 0.218 43 L C 1.296 178.179 176.870 0.022 0.000 1.130 43 L CA 1.087 55.942 54.840 0.026 0.000 0.826 43 L CB -0.061 42.014 42.059 0.026 0.000 0.941 43 L HN 0.262 nan 8.230 nan 0.000 0.451 44 A N -0.259 122.573 122.820 0.021 0.000 2.454 44 A HA 0.435 4.755 4.320 -0.000 0.000 0.302 44 A C -0.271 177.322 177.584 0.015 0.000 1.079 44 A CA -0.462 51.586 52.037 0.017 0.000 0.731 44 A CB 1.145 20.154 19.000 0.015 0.000 1.299 44 A HN 0.164 nan 8.150 nan 0.000 0.413 45 D N 0.051 120.458 120.400 0.012 0.000 2.389 45 D HA 0.085 4.725 4.640 -0.000 0.000 0.206 45 D C 0.276 176.580 176.300 0.006 0.000 1.055 45 D CA 0.462 54.468 54.000 0.009 0.000 0.856 45 D CB 0.511 41.316 40.800 0.008 0.000 0.957 45 D HN 0.611 nan 8.370 nan 0.000 0.509 46 E N -0.162 120.041 120.200 0.005 0.000 2.291 46 E HA 0.430 4.780 4.350 -0.000 0.000 0.276 46 E C -2.038 174.561 176.600 -0.001 0.000 0.896 46 E CA -0.958 55.442 56.400 0.000 0.000 0.774 46 E CB 1.714 31.413 29.700 -0.002 0.000 1.227 46 E HN 0.020 nan 8.360 nan 0.000 0.413 47 L N 3.811 125.031 121.223 -0.005 0.000 2.333 47 L HA 0.848 5.188 4.340 -0.000 0.000 0.280 47 L C -1.414 175.442 176.870 -0.023 0.000 1.004 47 L CA -0.323 54.512 54.840 -0.009 0.000 0.820 47 L CB 1.493 43.550 42.059 -0.004 0.000 1.247 47 L HN 0.623 nan 8.230 nan 0.000 0.416 48 A N 6.023 128.824 122.820 -0.032 0.000 2.355 48 A HA 0.847 5.167 4.320 -0.000 0.000 0.317 48 A C -1.406 176.138 177.584 -0.066 0.000 1.094 48 A CA -0.558 51.445 52.037 -0.056 0.000 0.764 48 A CB 0.997 19.958 19.000 -0.064 0.000 1.230 48 A HN 0.709 nan 8.150 nan 0.000 0.448 49 L N 2.064 123.235 121.223 -0.087 0.000 2.362 49 L HA 0.763 5.103 4.340 -0.000 0.000 0.271 49 L C -0.911 175.872 176.870 -0.146 0.000 1.002 49 L CA -0.931 53.852 54.840 -0.095 0.000 0.818 49 L CB 2.130 44.143 42.059 -0.076 0.000 1.298 49 L HN 0.450 nan 8.230 nan 0.000 0.420 50 V N 1.171 120.985 119.914 -0.165 0.000 2.925 50 V HA 0.665 4.785 4.120 -0.000 0.000 0.311 50 V C -1.048 174.952 176.094 -0.156 0.000 1.104 50 V CA -0.500 61.651 62.300 -0.248 0.000 0.954 50 V CB 2.473 34.001 31.823 -0.491 0.000 1.022 50 V HN 0.806 nan 8.190 nan 0.000 0.427 51 D N 0.534 120.855 120.400 -0.132 0.000 2.755 51 D HA 0.260 4.900 4.640 -0.000 0.000 0.277 51 D C 0.083 176.366 176.300 -0.028 0.000 1.261 51 D CA 0.031 53.999 54.000 -0.054 0.000 0.759 51 D CB 2.572 43.340 40.800 -0.053 0.000 1.279 51 D HN 0.427 nan 8.370 nan 0.000 0.420 52 V N -0.881 119.037 119.914 0.006 0.000 3.471 52 V HA 0.416 4.536 4.120 -0.000 0.000 0.258 52 V C 1.113 177.198 176.094 -0.015 0.000 1.192 52 V CA 0.211 62.518 62.300 0.011 0.000 1.116 52 V CB -0.070 31.764 31.823 0.019 0.000 0.792 52 V HN 0.372 nan 8.190 nan 0.000 0.459 53 I N 1.709 122.265 120.570 -0.023 0.000 2.281 53 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 53 I C 1.271 177.367 176.117 -0.035 0.000 1.085 53 I CA 0.072 61.355 61.300 -0.029 0.000 1.257 53 I CB 0.974 38.954 38.000 -0.032 0.000 1.430 53 I HN 0.214 nan 8.210 nan 0.000 0.489 54 E N 2.765 122.945 120.200 -0.032 0.000 2.106 54 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 54 E C 0.957 177.535 176.600 -0.036 0.000 0.984 54 E CA 1.073 57.451 56.400 -0.035 0.000 0.806 54 E CB 0.244 29.926 29.700 -0.030 0.000 0.750 54 E HN 0.628 nan 8.360 nan 0.000 0.458 55 D N 0.402 120.784 120.400 -0.031 0.000 2.097 55 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 55 D C 1.813 178.092 176.300 -0.035 0.000 0.984 55 D CA 0.828 54.810 54.000 -0.029 0.000 0.826 55 D CB -0.005 40.781 40.800 -0.024 0.000 0.973 55 D HN -0.123 nan 8.370 nan 0.000 0.460 56 K N 0.743 121.121 120.400 -0.038 0.000 2.001 56 K HA -0.138 4.182 4.320 -0.000 0.000 0.214 56 K C 2.121 178.691 176.600 -0.049 0.000 1.050 56 K CA 0.610 56.871 56.287 -0.044 0.000 0.934 56 K CB -0.961 31.510 32.500 -0.048 0.000 0.718 56 K HN 0.144 nan 8.250 nan 0.000 0.443 57 L N 1.926 123.118 121.223 -0.052 0.000 1.951 57 L HA -0.256 4.084 4.340 -0.000 0.000 0.222 57 L C 2.444 179.278 176.870 -0.061 0.000 1.078 57 L CA 2.481 57.285 54.840 -0.060 0.000 0.778 57 L CB -0.890 41.131 42.059 -0.064 0.000 0.893 57 L HN 0.261 nan 8.230 nan 0.000 0.436 58 K N -1.078 119.288 120.400 -0.056 0.000 2.074 58 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 58 K C 1.955 178.517 176.600 -0.064 0.000 1.048 58 K CA 1.642 57.895 56.287 -0.056 0.000 0.926 58 K CB -0.772 31.701 32.500 -0.046 0.000 0.713 58 K HN 0.585 nan 8.250 nan 0.000 0.444 59 G N 0.957 109.723 108.800 -0.058 0.000 2.442 59 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 59 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 59 G C 1.256 176.110 174.900 -0.076 0.000 1.141 59 G CA 0.695 45.757 45.100 -0.063 0.000 0.763 59 G HN 0.329 nan 8.290 nan 0.000 0.554 60 E N -0.011 120.150 120.200 -0.065 0.000 2.072 60 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 60 E C 2.367 178.924 176.600 -0.072 0.000 0.985 60 E CA 0.703 57.067 56.400 -0.061 0.000 0.801 60 E CB -0.466 29.203 29.700 -0.052 0.000 0.750 60 E HN 0.538 nan 8.360 nan 0.000 0.452 61 M N 0.066 119.621 119.600 -0.075 0.000 2.080 61 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 61 M C 2.263 178.496 176.300 -0.111 0.000 1.068 61 M CA 1.500 56.754 55.300 -0.076 0.000 1.109 61 M CB -0.100 32.459 32.600 -0.068 0.000 1.342 61 M HN 0.056 nan 8.290 nan 0.000 0.405 62 M N 0.098 119.603 119.600 -0.160 0.000 2.080 62 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 62 M C 1.835 177.832 176.300 -0.506 0.000 1.068 62 M CA 2.028 57.138 55.300 -0.317 0.000 1.109 62 M CB -0.739 31.672 32.600 -0.315 0.000 1.342 62 M HN 0.323 nan 8.290 nan 0.000 0.405 63 D N 0.634 120.846 120.400 -0.313 0.000 2.106 63 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 63 D C 1.972 178.226 176.300 -0.077 0.000 0.997 63 D CA 1.454 55.341 54.000 -0.189 0.000 0.834 63 D CB -0.241 40.516 40.800 -0.071 0.000 0.956 63 D HN 0.269 nan 8.370 nan 0.000 0.448 64 L N 0.046 121.240 121.223 -0.049 0.000 2.013 64 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 64 L C 2.722 179.607 176.870 0.025 0.000 1.073 64 L CA 1.366 56.209 54.840 0.006 0.000 0.753 64 L CB -0.454 41.604 42.059 -0.002 0.000 0.890 64 L HN 0.144 nan 8.230 nan 0.000 0.432 65 Q N -1.067 118.723 119.800 -0.017 0.000 2.170 65 Q HA -0.201 4.138 4.340 -0.000 0.000 0.203 65 Q C 1.978 178.059 176.000 0.136 0.000 0.976 65 Q CA 1.264 57.088 55.803 0.035 0.000 0.858 65 Q CB -0.112 28.635 28.738 0.015 0.000 0.907 65 Q HN 0.639 nan 8.270 nan 0.000 0.433 66 H N -1.790 117.300 119.070 0.034 0.000 2.545 66 H HA -0.023 4.533 4.556 -0.000 0.000 0.282 66 H C 1.578 176.954 175.328 0.080 0.000 1.020 66 H CA 0.285 56.359 56.048 0.043 0.000 1.243 66 H CB 0.274 30.066 29.762 0.050 0.000 1.377 66 H HN 0.294 nan 8.280 nan 0.000 0.581 67 G N -0.740 108.198 108.800 0.229 0.000 3.189 67 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.225 67 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.225 67 G C 1.353 176.349 174.900 0.159 0.000 1.159 67 G CA -0.054 45.220 45.100 0.291 0.000 0.763 67 G HN 0.183 nan 8.290 nan 0.000 0.549 68 S N 0.846 116.582 115.700 0.060 0.000 2.400 68 S HA -0.237 4.232 4.470 -0.000 0.000 0.234 68 S C 2.163 176.699 174.600 -0.105 0.000 1.049 68 S CA 1.360 59.558 58.200 -0.003 0.000 1.039 68 S CB -0.265 62.929 63.200 -0.010 0.000 0.856 68 S HN 0.360 nan 8.310 nan 0.000 0.465 69 L N 0.988 122.041 121.223 -0.284 0.000 2.129 69 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 69 L C 1.284 177.852 176.870 -0.505 0.000 1.087 69 L CA 1.747 56.287 54.840 -0.499 0.000 0.757 69 L CB -0.686 40.863 42.059 -0.850 0.000 0.896 69 L HN 0.327 nan 8.230 nan 0.000 0.434 70 F N -1.363 118.597 119.950 0.017 0.000 2.693 70 F HA 0.303 4.830 4.527 -0.000 0.000 0.303 70 F C 0.570 176.379 175.800 0.015 0.000 1.097 70 F CA -0.477 57.532 58.000 0.015 0.000 1.330 70 F CB -0.145 38.864 39.000 0.015 0.000 1.067 70 F HN -0.089 nan 8.300 nan 0.000 0.565 71 L N -0.284 121.001 121.223 0.105 0.000 2.256 71 L HA 0.632 4.972 4.340 -0.000 0.000 0.261 71 L C 0.490 177.382 176.870 0.038 0.000 1.022 71 L CA -1.147 53.741 54.840 0.079 0.000 0.828 71 L CB 1.208 43.313 42.059 0.077 0.000 1.374 71 L HN -0.236 nan 8.230 nan 0.000 0.436 72 R N -0.061 120.460 120.500 0.035 0.000 2.776 72 R HA 0.299 4.639 4.340 -0.000 0.000 0.391 72 R C -1.034 175.277 176.300 0.019 0.000 1.116 72 R CA -0.233 55.880 56.100 0.022 0.000 1.056 72 R CB 0.603 30.916 30.300 0.023 0.000 1.369 72 R HN 0.459 nan 8.270 nan 0.000 0.590 73 T N 2.904 117.469 114.554 0.019 0.000 2.934 73 T HA 0.226 4.576 4.350 -0.000 0.000 0.328 73 T C -1.598 173.108 174.700 0.010 0.000 1.068 73 T CA -0.972 61.137 62.100 0.016 0.000 1.018 73 T CB 2.226 71.106 68.868 0.021 0.000 1.009 73 T HN 0.057 nan 8.240 nan 0.000 0.471 74 P HA 0.084 nan 4.420 nan 0.000 0.241 74 P C 0.077 177.375 177.300 -0.002 0.000 1.191 74 P CA 0.392 63.492 63.100 -0.001 0.000 0.771 74 P CB 0.702 32.400 31.700 -0.003 0.000 0.929 75 K N 0.784 121.184 120.400 -0.001 0.000 2.578 75 K HA 0.453 4.773 4.320 -0.000 0.000 0.250 75 K C -1.353 175.242 176.600 -0.007 0.000 0.955 75 K CA -0.682 55.602 56.287 -0.005 0.000 0.825 75 K CB 1.506 34.002 32.500 -0.008 0.000 1.151 75 K HN -0.088 nan 8.250 nan 0.000 0.432 76 I N 5.515 126.079 120.570 -0.010 0.000 2.410 76 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 76 I C -0.075 176.026 176.117 -0.027 0.000 1.009 76 I CA -1.043 60.248 61.300 -0.015 0.000 1.111 76 I CB 1.729 39.722 38.000 -0.010 0.000 1.262 76 I HN 0.316 nan 8.210 nan 0.000 0.443 77 V N 2.740 122.632 119.914 -0.037 0.000 3.113 77 V HA 0.960 5.080 4.120 -0.000 0.000 0.316 77 V C -0.155 175.899 176.094 -0.066 0.000 1.125 77 V CA -0.481 61.789 62.300 -0.049 0.000 1.026 77 V CB 1.778 33.569 31.823 -0.054 0.000 1.080 77 V HN 0.803 nan 8.190 nan 0.000 0.444 78 S N -0.549 115.104 115.700 -0.078 0.000 2.643 78 S HA 1.015 5.485 4.470 -0.000 0.000 0.270 78 S C -0.293 174.241 174.600 -0.111 0.000 1.166 78 S CA -0.159 57.982 58.200 -0.099 0.000 0.815 78 S CB 1.220 64.368 63.200 -0.086 0.000 1.139 78 S HN 2.793 nan 8.310 nan 0.000 0.472 79 G N 0.288 109.006 108.800 -0.137 0.000 2.352 79 G HA2 0.297 4.257 3.960 -0.000 0.000 0.305 79 G HA3 0.297 4.257 3.960 -0.000 0.000 0.305 79 G C -0.250 174.539 174.900 -0.185 0.000 1.537 79 G CA -0.068 44.950 45.100 -0.135 0.000 0.959 79 G HN 0.770 nan 8.290 nan 0.000 0.668 80 K N -0.185 120.137 120.400 -0.130 0.000 2.288 80 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 80 K C 0.112 176.639 176.600 -0.122 0.000 1.048 80 K CA 1.131 57.353 56.287 -0.108 0.000 0.956 80 K CB 0.047 32.534 32.500 -0.022 0.000 0.746 80 K HN 0.474 nan 8.250 nan 0.000 0.461 81 D N -0.322 120.002 120.400 -0.127 0.000 2.198 81 D HA 0.018 4.658 4.640 -0.000 0.000 0.245 81 D C 0.020 176.183 176.300 -0.228 0.000 1.079 81 D CA -0.489 53.471 54.000 -0.068 0.000 0.854 81 D CB 0.610 41.389 40.800 -0.036 0.000 1.148 81 D HN -0.019 nan 8.370 nan 0.000 0.456 82 Y N 2.130 122.301 120.300 -0.214 0.000 2.619 82 Y HA -0.040 4.510 4.550 -0.000 0.000 0.308 82 Y C 1.905 177.255 175.900 -0.918 0.000 1.192 82 Y CA 0.348 58.220 58.100 -0.380 0.000 1.319 82 Y CB -0.695 37.657 38.460 -0.181 0.000 1.030 82 Y HN 0.552 nan 8.280 nan 0.000 0.517 83 N N -0.352 117.869 118.700 -0.798 0.000 2.309 83 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 83 N C 1.771 177.041 175.510 -0.399 0.000 1.018 83 N CA 1.386 53.933 53.050 -0.838 0.000 0.876 83 N CB -0.691 37.587 38.487 -0.347 0.000 0.972 83 N HN 0.377 nan 8.380 nan 0.000 0.434 84 V N -1.478 118.263 119.914 -0.289 0.000 2.867 84 V HA -0.082 4.038 4.120 -0.000 0.000 0.260 84 V C 1.924 177.931 176.094 -0.145 0.000 1.099 84 V CA 1.645 63.837 62.300 -0.179 0.000 1.122 84 V CB -0.898 30.824 31.823 -0.168 0.000 0.708 84 V HN 0.194 nan 8.190 nan 0.000 0.490 85 T N 0.695 115.145 114.554 -0.174 0.000 3.100 85 T HA 0.425 4.775 4.350 -0.000 0.000 0.253 85 T C 1.052 175.755 174.700 0.006 0.000 1.118 85 T CA 0.590 62.652 62.100 -0.064 0.000 1.058 85 T CB -0.469 68.398 68.868 -0.002 0.000 0.953 85 T HN 0.873 nan 8.240 nan 0.000 0.515 86 A N 1.794 124.604 122.820 -0.016 0.000 2.584 86 A HA 0.171 4.491 4.320 -0.000 0.000 0.239 86 A C 0.708 178.339 177.584 0.077 0.000 1.043 86 A CA 0.088 52.184 52.037 0.099 0.000 0.756 86 A CB -0.622 18.450 19.000 0.119 0.000 0.963 86 A HN 0.683 nan 8.150 nan 0.000 0.511 87 N N 0.341 119.099 118.700 0.097 0.000 2.754 87 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 87 N C -0.393 175.147 175.510 0.050 0.000 1.093 87 N CA 1.003 54.091 53.050 0.064 0.000 0.699 87 N CB -1.348 37.167 38.487 0.047 0.000 1.016 87 N HN 0.593 nan 8.380 nan 0.000 0.552 88 S N -0.142 115.594 115.700 0.060 0.000 2.548 88 S HA 0.185 4.655 4.470 -0.000 0.000 0.277 88 S C 1.442 176.070 174.600 0.047 0.000 1.315 88 S CA -0.578 57.651 58.200 0.047 0.000 1.050 88 S CB 1.640 64.870 63.200 0.051 0.000 0.918 88 S HN 0.211 nan 8.310 nan 0.000 0.497 89 K N 0.821 121.242 120.400 0.035 0.000 2.155 89 K HA 0.184 4.504 4.320 -0.000 0.000 0.203 89 K C 0.102 176.727 176.600 0.042 0.000 1.052 89 K CA 0.656 56.961 56.287 0.032 0.000 0.948 89 K CB 0.021 32.535 32.500 0.023 0.000 0.728 89 K HN 0.480 nan 8.250 nan 0.000 0.448 90 L N -0.645 120.604 121.223 0.044 0.000 2.482 90 L HA 0.467 4.807 4.340 -0.000 0.000 0.263 90 L C -1.808 175.089 176.870 0.045 0.000 0.957 90 L CA -0.789 54.080 54.840 0.049 0.000 0.836 90 L CB 2.288 44.368 42.059 0.036 0.000 1.324 90 L HN -0.264 nan 8.230 nan 0.000 0.406 91 V N 5.916 125.860 119.914 0.051 0.000 2.483 91 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 91 V C -0.174 175.929 176.094 0.016 0.000 1.027 91 V CA -0.378 61.943 62.300 0.035 0.000 0.855 91 V CB 1.614 33.464 31.823 0.045 0.000 0.995 91 V HN 0.637 nan 8.190 nan 0.000 0.424 92 I N 5.632 126.205 120.570 0.004 0.000 2.321 92 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 92 I C -0.797 175.308 176.117 -0.020 0.000 0.998 92 I CA -0.486 60.812 61.300 -0.003 0.000 1.227 92 I CB 1.677 39.677 38.000 -0.001 0.000 1.368 92 I HN 0.412 nan 8.210 nan 0.000 0.466 93 I N 5.474 126.025 120.570 -0.032 0.000 2.307 93 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 93 I C 1.137 177.256 176.117 0.002 0.000 1.021 93 I CA 0.196 61.460 61.300 -0.060 0.000 1.224 93 I CB 1.481 39.363 38.000 -0.196 0.000 1.376 93 I HN 0.664 nan 8.210 nan 0.000 0.470 94 T N 2.327 116.885 114.554 0.007 0.000 2.975 94 T HA 0.432 4.782 4.350 -0.000 0.000 0.257 94 T C 0.855 175.583 174.700 0.048 0.000 1.003 94 T CA 0.143 62.258 62.100 0.025 0.000 0.932 94 T CB 0.129 68.992 68.868 -0.008 0.000 1.087 94 T HN 0.481 nan 8.240 nan 0.000 0.512 95 A N 0.573 123.424 122.820 0.052 0.000 2.520 95 A HA 0.615 4.935 4.320 -0.000 0.000 0.235 95 A C 0.804 178.475 177.584 0.146 0.000 1.065 95 A CA 0.406 52.489 52.037 0.076 0.000 0.764 95 A CB -0.562 18.485 19.000 0.078 0.000 1.002 95 A HN 1.117 nan 8.150 nan 0.000 0.502 96 G N -1.020 107.842 108.800 0.103 0.000 2.601 96 G HA2 0.703 4.663 3.960 -0.000 0.000 0.291 96 G HA3 0.703 4.663 3.960 -0.000 0.000 0.291 96 G C -0.648 174.281 174.900 0.048 0.000 1.456 96 G CA -0.024 45.133 45.100 0.095 0.000 0.804 96 G HN 1.628 nan 8.290 nan 0.000 0.499 97 A N 0.334 123.170 122.820 0.028 0.000 2.316 97 A HA 0.773 5.093 4.320 -0.000 0.000 0.284 97 A C 0.550 178.134 177.584 -0.001 0.000 1.115 97 A CA -0.418 51.625 52.037 0.010 0.000 0.812 97 A CB 0.629 19.628 19.000 -0.001 0.000 1.064 97 A HN 0.692 nan 8.150 nan 0.000 0.489 98 R N 0.844 121.341 120.500 -0.005 0.000 2.347 98 R HA 0.215 4.555 4.340 -0.000 0.000 0.304 98 R C 0.400 176.697 176.300 -0.005 0.000 1.072 98 R CA -0.191 55.904 56.100 -0.007 0.000 0.980 98 R CB 0.496 30.789 30.300 -0.011 0.000 0.986 98 R HN 0.903 nan 8.270 nan 0.000 0.448 99 Q N 2.559 122.359 119.800 -0.001 0.000 2.584 99 Q HA 0.012 4.352 4.340 -0.000 0.000 0.218 99 Q C -1.321 174.682 176.000 0.004 0.000 1.079 99 Q CA 0.393 56.196 55.803 0.001 0.000 1.008 99 Q CB 0.700 29.442 28.738 0.008 0.000 1.267 99 Q HN 0.651 nan 8.270 nan 0.000 0.586 100 Q N -0.091 119.712 119.800 0.005 0.000 2.507 100 Q HA 0.239 4.579 4.340 -0.000 0.000 0.248 100 Q C -1.084 174.920 176.000 0.006 0.000 0.941 100 Q CA -0.943 54.864 55.803 0.005 0.000 1.003 100 Q CB 0.796 29.534 28.738 -0.000 0.000 1.517 100 Q HN 0.701 nan 8.270 nan 0.000 0.443 101 E N 1.719 121.925 120.200 0.010 0.000 2.623 101 E HA -0.063 4.287 4.350 -0.000 0.000 0.275 101 E C 0.779 177.381 176.600 0.003 0.000 1.279 101 E CA 1.047 57.452 56.400 0.008 0.000 1.161 101 E CB -0.264 29.441 29.700 0.009 0.000 1.060 101 E HN 1.445 nan 8.360 nan 0.000 0.485 102 G N 0.439 109.240 108.800 0.002 0.000 2.273 102 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 102 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 102 G C -0.102 174.797 174.900 -0.003 0.000 1.047 102 G CA 1.076 46.175 45.100 -0.001 0.000 0.869 102 G HN 0.755 nan 8.290 nan 0.000 0.502 103 E N -1.162 119.037 120.200 -0.003 0.000 2.470 103 E HA 0.502 4.852 4.350 -0.000 0.000 0.287 103 E C -0.404 176.193 176.600 -0.005 0.000 1.126 103 E CA 0.055 56.452 56.400 -0.006 0.000 0.902 103 E CB 0.308 30.003 29.700 -0.009 0.000 1.196 103 E HN 0.820 nan 8.360 nan 0.000 0.430 104 S N 3.186 118.881 115.700 -0.008 0.000 2.532 104 S HA 0.746 5.216 4.470 -0.000 0.000 0.256 104 S C 0.304 174.897 174.600 -0.012 0.000 1.298 104 S CA -0.031 58.165 58.200 -0.007 0.000 1.166 104 S CB 1.176 64.373 63.200 -0.006 0.000 1.022 104 S HN 0.753 nan 8.310 nan 0.000 0.480 105 R N 0.254 120.746 120.500 -0.012 0.000 1.181 105 R HA -0.183 4.157 4.340 -0.000 0.000 0.009 105 R C 1.054 177.337 176.300 -0.028 0.000 0.962 105 R CA 1.220 57.311 56.100 -0.014 0.000 1.987 105 R CB -2.095 28.199 30.300 -0.010 0.000 0.115 105 R HN 0.534 nan 8.270 nan 0.000 0.733 106 L N 1.661 122.865 121.223 -0.033 0.000 2.127 106 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 106 L C 1.834 178.674 176.870 -0.050 0.000 1.089 106 L CA 2.487 57.299 54.840 -0.046 0.000 0.757 106 L CB -0.437 41.594 42.059 -0.047 0.000 0.899 106 L HN 0.445 nan 8.230 nan 0.000 0.434 107 N N -1.029 117.648 118.700 -0.039 0.000 2.069 107 N HA -0.244 4.496 4.740 -0.000 0.000 0.191 107 N C 1.726 177.210 175.510 -0.044 0.000 1.031 107 N CA 1.633 54.660 53.050 -0.039 0.000 0.852 107 N CB -0.253 38.218 38.487 -0.027 0.000 1.018 107 N HN 0.305 nan 8.380 nan 0.000 0.423 108 L N 0.277 121.477 121.223 -0.038 0.000 1.955 108 L HA -0.101 4.239 4.340 -0.000 0.000 0.213 108 L C 2.293 179.125 176.870 -0.064 0.000 1.072 108 L CA 1.658 56.474 54.840 -0.040 0.000 0.755 108 L CB -1.246 40.796 42.059 -0.028 0.000 0.888 108 L HN 0.225 nan 8.230 nan 0.000 0.432 109 V N -0.623 119.247 119.914 -0.075 0.000 2.343 109 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 109 V C 2.589 178.599 176.094 -0.141 0.000 1.051 109 V CA 2.238 64.471 62.300 -0.112 0.000 1.036 109 V CB -0.518 31.245 31.823 -0.099 0.000 0.654 109 V HN 0.808 nan 8.190 nan 0.000 0.451 110 Q N 0.473 120.202 119.800 -0.118 0.000 2.096 110 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 110 Q C 2.303 178.234 176.000 -0.116 0.000 0.982 110 Q CA 2.169 57.893 55.803 -0.131 0.000 0.850 110 Q CB -0.475 28.202 28.738 -0.101 0.000 0.901 110 Q HN 0.664 nan 8.270 nan 0.000 0.422 111 R N -0.280 120.168 120.500 -0.085 0.000 2.081 111 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 111 R C 2.051 178.314 176.300 -0.062 0.000 1.131 111 R CA 1.427 57.490 56.100 -0.061 0.000 0.960 111 R CB -0.371 29.903 30.300 -0.043 0.000 0.856 111 R HN 0.468 nan 8.270 nan 0.000 0.436 112 N N 0.235 118.874 118.700 -0.101 0.000 2.270 112 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 112 N C 1.824 177.223 175.510 -0.184 0.000 1.016 112 N CA 0.913 53.888 53.050 -0.126 0.000 0.870 112 N CB 0.185 38.545 38.487 -0.212 0.000 0.979 112 N HN 0.014 nan 8.380 nan 0.000 0.431 113 V N 2.144 121.920 119.914 -0.230 0.000 2.407 113 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 113 V C 1.776 177.811 176.094 -0.099 0.000 1.055 113 V CA 1.341 63.491 62.300 -0.250 0.000 1.049 113 V CB -0.527 31.089 31.823 -0.346 0.000 0.662 113 V HN 0.289 nan 8.190 nan 0.000 0.455 114 N N 0.315 118.975 118.700 -0.067 0.000 2.166 114 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 114 N C 1.738 177.294 175.510 0.076 0.000 1.019 114 N CA 1.482 54.527 53.050 -0.008 0.000 0.856 114 N CB -0.348 38.126 38.487 -0.022 0.000 0.993 114 N HN 0.440 nan 8.380 nan 0.000 0.426 115 I N -0.244 120.394 120.570 0.113 0.000 2.252 115 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 115 I C 1.490 177.799 176.117 0.320 0.000 1.102 115 I CA 0.892 62.319 61.300 0.212 0.000 1.385 115 I CB -0.231 37.896 38.000 0.212 0.000 1.064 115 I HN -0.038 nan 8.210 nan 0.000 0.414 116 F N 1.452 121.411 119.950 0.015 0.000 2.293 116 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 116 F C 2.343 178.136 175.800 -0.012 0.000 1.086 116 F CA 1.059 59.054 58.000 -0.009 0.000 1.375 116 F CB -0.664 38.316 39.000 -0.034 0.000 1.045 116 F HN -0.043 nan 8.300 nan 0.000 0.516 117 K N -1.150 119.364 120.400 0.191 0.000 2.280 117 K HA -0.197 4.123 4.320 -0.000 0.000 0.202 117 K C 1.922 178.591 176.600 0.116 0.000 1.047 117 K CA 1.267 57.626 56.287 0.120 0.000 0.942 117 K CB -0.302 32.252 32.500 0.090 0.000 0.739 117 K HN 0.306 nan 8.250 nan 0.000 0.457 118 F N 0.366 120.310 119.950 -0.010 0.000 2.437 118 F HA 0.137 4.664 4.527 -0.000 0.000 0.288 118 F C 1.624 177.343 175.800 -0.135 0.000 1.085 118 F CA 0.323 58.296 58.000 -0.046 0.000 1.430 118 F CB 0.104 39.101 39.000 -0.005 0.000 1.120 118 F HN -0.184 nan 8.300 nan 0.000 0.556 119 I N 0.236 120.642 120.570 -0.274 0.000 2.233 119 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 119 I C 2.206 177.975 176.117 -0.580 0.000 1.093 119 I CA 0.618 61.623 61.300 -0.491 0.000 1.380 119 I CB -0.346 37.512 38.000 -0.237 0.000 1.067 119 I HN 0.093 nan 8.210 nan 0.000 0.413 120 I N 1.218 121.550 120.570 -0.396 0.000 2.127 120 I HA -0.180 3.990 4.170 -0.000 0.000 0.241 120 I C -0.150 175.745 176.117 -0.370 0.000 1.075 120 I CA 2.068 63.146 61.300 -0.370 0.000 1.334 120 I CB -2.889 34.959 38.000 -0.255 0.000 1.040 120 I HN 0.118 nan 8.210 nan 0.000 0.405 121 P HA -0.114 nan 4.420 nan 0.000 0.218 121 P C 1.370 178.468 177.300 -0.337 0.000 1.148 121 P CA 1.511 64.447 63.100 -0.274 0.000 0.822 121 P CB -0.181 31.398 31.700 -0.202 0.000 0.784 122 N N -0.779 117.596 118.700 -0.543 0.000 2.120 122 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 122 N C 1.527 176.811 175.510 -0.377 0.000 1.024 122 N CA 1.381 54.065 53.050 -0.611 0.000 0.852 122 N CB -0.399 37.309 38.487 -1.298 0.000 1.003 122 N HN 0.021 nan 8.380 nan 0.000 0.424 123 V N -0.487 119.172 119.914 -0.426 0.000 2.379 123 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 123 V C 2.327 178.406 176.094 -0.025 0.000 1.044 123 V CA 1.483 63.702 62.300 -0.135 0.000 1.036 123 V CB -1.222 30.523 31.823 -0.131 0.000 0.664 123 V HN 0.270 nan 8.190 nan 0.000 0.453 124 V N 0.048 119.897 119.914 -0.108 0.000 2.407 124 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 124 V C 2.513 178.609 176.094 0.005 0.000 1.055 124 V CA 2.575 64.882 62.300 0.011 0.000 1.049 124 V CB -0.811 30.968 31.823 -0.074 0.000 0.662 124 V HN 0.620 nan 8.190 nan 0.000 0.455 125 K N -0.721 119.616 120.400 -0.106 0.000 2.020 125 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 125 K C 2.056 178.492 176.600 -0.274 0.000 1.050 125 K CA 2.586 58.732 56.287 -0.234 0.000 0.929 125 K CB -0.491 31.782 32.500 -0.377 0.000 0.714 125 K HN 0.657 nan 8.250 nan 0.000 0.443 126 Y N -0.257 120.038 120.300 -0.010 0.000 2.519 126 Y HA 0.079 4.629 4.550 -0.000 0.000 0.287 126 Y C 0.612 176.532 175.900 0.033 0.000 1.128 126 Y CA 0.212 58.324 58.100 0.020 0.000 1.282 126 Y CB 0.809 39.295 38.460 0.044 0.000 1.027 126 Y HN -0.101 nan 8.280 nan 0.000 0.551 127 S N 0.461 116.258 115.700 0.163 0.000 2.359 127 S HA 0.165 4.635 4.470 -0.000 0.000 0.148 127 S C -2.058 172.628 174.600 0.143 0.000 1.610 127 S CA -0.819 57.462 58.200 0.135 0.000 1.274 127 S CB 0.687 63.972 63.200 0.141 0.000 1.380 127 S HN 0.065 nan 8.310 nan 0.000 0.380 128 P HA -0.069 nan 4.420 nan 0.000 0.221 128 P C 0.290 177.539 177.300 -0.085 0.000 1.145 128 P CA 1.134 64.290 63.100 0.093 0.000 0.795 128 P CB -0.061 31.652 31.700 0.022 0.000 0.775 129 N N -0.955 117.694 118.700 -0.085 0.000 2.230 129 N HA 0.063 4.803 4.740 -0.000 0.000 0.202 129 N C 0.767 176.200 175.510 -0.129 0.000 1.119 129 N CA -0.406 52.538 53.050 -0.176 0.000 0.851 129 N CB -0.163 38.264 38.487 -0.099 0.000 0.990 129 N HN 0.268 nan 8.380 nan 0.000 0.497 130 C N 0.232 119.527 119.300 -0.010 0.000 2.639 130 C HA 0.432 4.891 4.460 -0.000 0.000 0.360 130 C C 0.325 175.377 174.990 0.105 0.000 1.351 130 C CA -1.298 57.762 59.018 0.070 0.000 2.408 130 C CB 0.330 28.152 27.740 0.138 0.000 2.517 130 C HN 0.106 nan 8.230 nan 0.000 0.696 131 K N 1.006 121.471 120.400 0.108 0.000 2.159 131 K HA 0.685 5.005 4.320 -0.000 0.000 0.266 131 K C -0.669 176.029 176.600 0.162 0.000 0.975 131 K CA -0.045 56.325 56.287 0.138 0.000 0.865 131 K CB 1.105 33.656 32.500 0.085 0.000 1.087 131 K HN 0.672 nan 8.250 nan 0.000 0.446 132 L N 3.486 124.828 121.223 0.198 0.000 2.295 132 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 132 L C -0.782 176.140 176.870 0.086 0.000 1.035 132 L CA -0.702 54.210 54.840 0.120 0.000 0.806 132 L CB 0.972 43.085 42.059 0.090 0.000 1.214 132 L HN 0.396 nan 8.230 nan 0.000 0.426 133 L N 5.243 126.495 121.223 0.049 0.000 2.316 133 L HA 0.499 4.838 4.340 -0.000 0.000 0.280 133 L C -0.877 176.009 176.870 0.027 0.000 1.006 133 L CA -0.688 54.175 54.840 0.039 0.000 0.836 133 L CB 1.124 43.198 42.059 0.025 0.000 1.221 133 L HN 0.445 nan 8.230 nan 0.000 0.418 134 I N 5.739 126.334 120.570 0.042 0.000 2.353 134 I HA 0.199 4.369 4.170 -0.000 0.000 0.293 134 I C 0.764 176.911 176.117 0.049 0.000 0.992 134 I CA -0.170 61.170 61.300 0.067 0.000 1.268 134 I CB 1.646 39.718 38.000 0.120 0.000 1.387 134 I HN 0.411 nan 8.210 nan 0.000 0.478 135 V N 3.153 123.099 119.914 0.053 0.000 3.539 135 V HA 0.089 4.209 4.120 -0.000 0.000 0.262 135 V C 0.937 177.043 176.094 0.021 0.000 1.381 135 V CA 0.180 62.486 62.300 0.010 0.000 1.060 135 V CB 0.412 32.234 31.823 -0.003 0.000 0.842 135 V HN 0.723 nan 8.190 nan 0.000 0.445 136 S N 2.400 118.157 115.700 0.095 0.000 2.549 136 S HA 0.214 4.684 4.470 -0.000 0.000 0.283 136 S C 0.096 174.715 174.600 0.032 0.000 1.320 136 S CA -0.056 58.200 58.200 0.093 0.000 1.058 136 S CB 0.246 63.580 63.200 0.223 0.000 0.882 136 S HN 0.436 nan 8.310 nan 0.000 0.498 137 N N 3.261 121.968 118.700 0.011 0.000 2.515 137 N HA 0.346 5.086 4.740 -0.000 0.000 0.279 137 N C -2.548 172.945 175.510 -0.028 0.000 1.164 137 N CA -1.564 51.492 53.050 0.009 0.000 0.982 137 N CB 0.356 38.866 38.487 0.039 0.000 1.170 137 N HN 0.355 nan 8.380 nan 0.000 0.474 138 P HA 0.017 nan 4.420 nan 0.000 0.276 138 P C 1.017 178.326 177.300 0.014 0.000 1.253 138 P CA -0.145 62.971 63.100 0.025 0.000 0.766 138 P CB 1.070 32.782 31.700 0.021 0.000 0.845 139 V N 3.670 123.611 119.914 0.045 0.000 2.332 139 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 139 V C 1.723 177.839 176.094 0.037 0.000 1.055 139 V CA 2.188 64.499 62.300 0.017 0.000 1.038 139 V CB -0.632 31.163 31.823 -0.047 0.000 0.651 139 V HN 0.462 nan 8.190 nan 0.000 0.450 140 D N -0.189 120.262 120.400 0.085 0.000 2.117 140 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 140 D C 2.056 178.419 176.300 0.105 0.000 0.987 140 D CA 1.894 55.969 54.000 0.124 0.000 0.829 140 D CB -0.114 40.779 40.800 0.156 0.000 0.961 140 D HN 0.497 nan 8.370 nan 0.000 0.460 141 I N 0.651 121.265 120.570 0.073 0.000 2.353 141 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 141 I C 2.404 178.549 176.117 0.047 0.000 1.119 141 I CA 0.504 61.852 61.300 0.080 0.000 1.417 141 I CB -0.077 37.940 38.000 0.027 0.000 1.078 141 I HN -0.062 nan 8.210 nan 0.000 0.421 142 L N 0.160 121.341 121.223 -0.070 0.000 2.217 142 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 142 L C 2.504 179.361 176.870 -0.022 0.000 1.107 142 L CA 1.143 55.861 54.840 -0.204 0.000 0.783 142 L CB -0.686 41.135 42.059 -0.397 0.000 0.919 142 L HN 0.272 nan 8.230 nan 0.000 0.442 143 T N -1.338 113.168 114.554 -0.080 0.000 2.812 143 T HA -0.233 4.117 4.350 -0.000 0.000 0.264 143 T C 1.653 176.001 174.700 -0.585 0.000 1.042 143 T CA 1.201 63.130 62.100 -0.284 0.000 1.140 143 T CB -0.350 68.286 68.868 -0.386 0.000 0.870 143 T HN 0.331 nan 8.240 nan 0.000 0.445 144 Y N 2.369 122.295 120.300 -0.623 0.000 2.128 144 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 144 Y C 2.244 178.271 175.900 0.211 0.000 1.154 144 Y CA 0.954 58.960 58.100 -0.157 0.000 1.149 144 Y CB -0.764 37.856 38.460 0.267 0.000 0.976 144 Y HN -0.036 nan 8.280 nan 0.000 0.505 145 V N 0.915 120.964 119.914 0.224 0.000 2.252 145 V HA -0.391 3.728 4.120 -0.000 0.000 0.249 145 V C 2.753 178.984 176.094 0.228 0.000 1.056 145 V CA 2.156 64.628 62.300 0.286 0.000 1.022 145 V CB -1.763 30.132 31.823 0.120 0.000 0.641 145 V HN 0.612 nan 8.190 nan 0.000 0.445 146 A N -1.126 121.834 122.820 0.233 0.000 1.933 146 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 146 A C 1.947 179.547 177.584 0.027 0.000 1.175 146 A CA 2.029 54.160 52.037 0.158 0.000 0.628 146 A CB -0.890 18.194 19.000 0.141 0.000 0.814 146 A HN 0.759 nan 8.150 nan 0.000 0.444 147 W N 0.983 122.176 121.300 -0.177 0.000 2.381 147 W HA -0.116 4.544 4.660 -0.000 0.000 0.301 147 W C 1.937 178.359 176.519 -0.162 0.000 1.205 147 W CA 1.888 59.159 57.345 -0.125 0.000 1.285 147 W CB 0.016 29.470 29.460 -0.010 0.000 1.133 147 W HN 0.087 nan 8.180 nan 0.000 0.521 148 K N 0.438 120.588 120.400 -0.416 0.000 1.984 148 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 148 K C 2.037 178.363 176.600 -0.457 0.000 1.046 148 K CA 2.085 57.963 56.287 -0.681 0.000 0.934 148 K CB -1.325 30.628 32.500 -0.910 0.000 0.717 148 K HN 0.308 nan 8.250 nan 0.000 0.438 149 I N 1.785 122.223 120.570 -0.219 0.000 2.118 149 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 149 I C 2.645 178.628 176.117 -0.223 0.000 1.070 149 I CA 1.883 63.105 61.300 -0.130 0.000 1.327 149 I CB -0.757 37.252 38.000 0.016 0.000 1.034 149 I HN 0.195 nan 8.210 nan 0.000 0.405 150 S N 0.617 116.138 115.700 -0.299 0.000 2.368 150 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 150 S C 1.948 176.376 174.600 -0.286 0.000 1.030 150 S CA 1.191 59.125 58.200 -0.443 0.000 0.999 150 S CB -0.568 62.142 63.200 -0.816 0.000 0.844 150 S HN 0.692 nan 8.310 nan 0.000 0.459 151 G N 0.438 109.075 108.800 -0.273 0.000 2.199 151 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 151 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 151 G C 0.163 175.112 174.900 0.082 0.000 0.982 151 G CA 0.101 45.103 45.100 -0.164 0.000 0.632 151 G HN 0.580 nan 8.290 nan 0.000 0.529 152 F N 2.718 122.624 119.950 -0.073 0.000 2.589 152 F HA 0.234 4.761 4.527 -0.000 0.000 0.352 152 F C -0.550 175.348 175.800 0.164 0.000 1.168 152 F CA -1.289 56.741 58.000 0.049 0.000 1.353 152 F CB 0.388 39.454 39.000 0.110 0.000 1.116 152 F HN -0.011 nan 8.300 nan 0.000 0.608 153 P HA -0.019 nan 4.420 nan 0.000 0.269 153 P C -0.186 177.374 177.300 0.433 0.000 1.215 153 P CA -0.289 63.005 63.100 0.324 0.000 0.780 153 P CB 0.665 32.455 31.700 0.151 0.000 0.898 154 K N 2.526 123.180 120.400 0.423 0.000 2.211 154 K HA -0.199 4.121 4.320 -0.000 0.000 0.204 154 K C 1.226 177.906 176.600 0.133 0.000 1.047 154 K CA 1.680 58.084 56.287 0.195 0.000 0.935 154 K CB -0.738 31.689 32.500 -0.121 0.000 0.728 154 K HN 0.397 nan 8.250 nan 0.000 0.452 155 N N 1.458 120.229 118.700 0.119 0.000 2.381 155 N HA -0.179 4.561 4.740 -0.000 0.000 0.182 155 N C 1.127 176.710 175.510 0.121 0.000 1.025 155 N CA 0.861 53.965 53.050 0.089 0.000 0.888 155 N CB -0.167 38.355 38.487 0.057 0.000 0.965 155 N HN 0.331 nan 8.380 nan 0.000 0.438 156 R N 0.350 120.958 120.500 0.180 0.000 2.393 156 R HA 0.281 4.621 4.340 -0.000 0.000 0.244 156 R C -0.482 175.997 176.300 0.298 0.000 0.920 156 R CA -0.070 56.149 56.100 0.198 0.000 1.076 156 R CB 0.883 31.255 30.300 0.121 0.000 1.119 156 R HN 0.029 nan 8.270 nan 0.000 0.524 157 V N 2.338 122.432 119.914 0.300 0.000 2.407 157 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 157 V C -0.378 175.854 176.094 0.231 0.000 1.018 157 V CA -0.654 61.816 62.300 0.282 0.000 0.842 157 V CB 1.863 33.907 31.823 0.369 0.000 0.996 157 V HN 0.084 nan 8.190 nan 0.000 0.426 158 I N 3.603 124.268 120.570 0.159 0.000 2.499 158 I HA 0.720 4.890 4.170 -0.000 0.000 0.288 158 I C 0.548 176.726 176.117 0.101 0.000 1.048 158 I CA -0.523 60.862 61.300 0.141 0.000 1.062 158 I CB 2.242 40.304 38.000 0.103 0.000 1.238 158 I HN 0.668 nan 8.210 nan 0.000 0.426 159 G N 2.051 110.919 108.800 0.113 0.000 2.371 159 G HA2 0.401 4.361 3.960 -0.000 0.000 0.326 159 G HA3 0.401 4.361 3.960 -0.000 0.000 0.326 159 G C 0.736 175.667 174.900 0.051 0.000 1.127 159 G CA -0.394 44.747 45.100 0.069 0.000 0.885 159 G HN 0.723 nan 8.290 nan 0.000 0.477 160 S N 1.185 116.889 115.700 0.006 0.000 2.447 160 S HA 0.113 4.583 4.470 -0.000 0.000 0.233 160 S C 2.118 176.703 174.600 -0.024 0.000 1.006 160 S CA 0.830 59.019 58.200 -0.017 0.000 0.957 160 S CB -0.671 62.497 63.200 -0.053 0.000 0.773 160 S HN 1.979 nan 8.310 nan 0.000 0.507 161 G N 1.221 110.000 108.800 -0.035 0.000 2.698 161 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.337 161 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.337 161 G C 0.858 175.775 174.900 0.027 0.000 1.286 161 G CA 0.652 45.763 45.100 0.018 0.000 1.000 161 G HN 0.760 nan 8.290 nan 0.000 0.547 162 C N 1.175 120.547 119.300 0.121 0.000 2.625 162 C HA 0.257 4.717 4.460 -0.000 0.000 0.285 162 C C 2.336 177.392 174.990 0.109 0.000 1.279 162 C CA 0.394 59.507 59.018 0.159 0.000 1.698 162 C CB -1.795 26.037 27.740 0.152 0.000 1.821 162 C HN 0.716 nan 8.230 nan 0.000 0.600 163 N N 1.660 120.408 118.700 0.080 0.000 2.043 163 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 163 N C 1.561 177.104 175.510 0.054 0.000 1.037 163 N CA 1.473 54.566 53.050 0.072 0.000 0.851 163 N CB -0.242 38.285 38.487 0.067 0.000 1.027 163 N HN 0.374 nan 8.380 nan 0.000 0.422 164 L N 0.701 121.953 121.223 0.049 0.000 2.093 164 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 164 L C 1.161 178.083 176.870 0.088 0.000 1.085 164 L CA 1.777 56.652 54.840 0.059 0.000 0.755 164 L CB -0.947 41.140 42.059 0.047 0.000 0.904 164 L HN 0.169 nan 8.230 nan 0.000 0.435 165 D N -0.946 119.526 120.400 0.121 0.000 2.116 165 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 165 D C 2.247 178.611 176.300 0.108 0.000 0.998 165 D CA 1.789 55.868 54.000 0.132 0.000 0.836 165 D CB -0.233 40.656 40.800 0.149 0.000 0.951 165 D HN 0.281 nan 8.370 nan 0.000 0.449 166 S N -0.278 115.451 115.700 0.048 0.000 2.383 166 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 166 S C 2.058 176.681 174.600 0.039 0.000 1.026 166 S CA 0.881 59.071 58.200 -0.017 0.000 0.981 166 S CB -0.294 62.806 63.200 -0.166 0.000 0.818 166 S HN 0.371 nan 8.310 nan 0.000 0.472 167 A N 1.969 124.813 122.820 0.040 0.000 1.902 167 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 167 A C 2.146 179.803 177.584 0.121 0.000 1.181 167 A CA 1.188 53.259 52.037 0.057 0.000 0.623 167 A CB -0.429 18.600 19.000 0.049 0.000 0.818 167 A HN 0.389 nan 8.150 nan 0.000 0.443 168 R N -2.013 118.574 120.500 0.145 0.000 2.073 168 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 168 R C 2.037 178.495 176.300 0.263 0.000 1.134 168 R CA 1.613 57.828 56.100 0.193 0.000 0.952 168 R CB -0.550 29.849 30.300 0.165 0.000 0.850 168 R HN 0.605 nan 8.270 nan 0.000 0.433 169 F N 1.635 121.637 119.950 0.086 0.000 2.161 169 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 169 F C 2.315 178.158 175.800 0.071 0.000 1.089 169 F CA 1.537 59.591 58.000 0.089 0.000 1.282 169 F CB 0.109 39.142 39.000 0.056 0.000 1.010 169 F HN -0.109 nan 8.300 nan 0.000 0.485 170 R N -1.472 119.131 120.500 0.170 0.000 2.115 170 R HA -0.179 4.161 4.340 -0.000 0.000 0.226 170 R C 2.072 178.374 176.300 0.004 0.000 1.100 170 R CA 1.459 57.583 56.100 0.041 0.000 0.980 170 R CB -0.807 29.504 30.300 0.018 0.000 0.875 170 R HN 0.439 nan 8.270 nan 0.000 0.445 171 Y N 1.544 121.817 120.300 -0.046 0.000 2.181 171 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 171 Y C 1.739 177.594 175.900 -0.075 0.000 1.146 171 Y CA 1.428 59.485 58.100 -0.071 0.000 1.164 171 Y CB -0.234 38.199 38.460 -0.045 0.000 0.982 171 Y HN -0.084 nan 8.280 nan 0.000 0.515 172 L N -0.392 120.700 121.223 -0.218 0.000 2.109 172 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 172 L C 2.750 179.448 176.870 -0.287 0.000 1.086 172 L CA 1.540 56.184 54.840 -0.326 0.000 0.760 172 L CB -0.509 41.473 42.059 -0.130 0.000 0.910 172 L HN 0.344 nan 8.230 nan 0.000 0.437 173 M N -0.144 119.318 119.600 -0.230 0.000 2.086 173 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 173 M C 2.149 178.399 176.300 -0.084 0.000 1.067 173 M CA 2.230 57.472 55.300 -0.097 0.000 1.116 173 M CB -0.442 32.075 32.600 -0.140 0.000 1.348 173 M HN 0.269 nan 8.290 nan 0.000 0.407 174 G N -0.327 108.381 108.800 -0.154 0.000 2.422 174 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 174 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 174 G C 1.298 176.083 174.900 -0.192 0.000 1.146 174 G CA 1.053 46.066 45.100 -0.145 0.000 0.769 174 G HN 0.688 nan 8.290 nan 0.000 0.547 175 E N 0.516 120.513 120.200 -0.337 0.000 2.106 175 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 175 E C 2.570 179.045 176.600 -0.208 0.000 0.984 175 E CA 0.599 56.798 56.400 -0.336 0.000 0.806 175 E CB -0.081 29.288 29.700 -0.551 0.000 0.750 175 E HN 0.355 nan 8.360 nan 0.000 0.458 176 R N -0.208 120.178 120.500 -0.189 0.000 2.090 176 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 176 R C 1.970 178.243 176.300 -0.045 0.000 1.110 176 R CA 0.651 56.662 56.100 -0.148 0.000 0.973 176 R CB -0.190 29.963 30.300 -0.245 0.000 0.869 176 R HN 0.234 nan 8.270 nan 0.000 0.440 177 L N 0.017 121.246 121.223 0.009 0.000 2.592 177 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 177 L C 0.867 177.739 176.870 0.003 0.000 1.127 177 L CA 0.732 55.598 54.840 0.044 0.000 0.884 177 L CB -0.653 41.451 42.059 0.075 0.000 1.065 177 L HN 0.471 nan 8.230 nan 0.000 0.457 178 G N 0.253 109.035 108.800 -0.030 0.000 2.295 178 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.287 178 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.287 178 G C -0.044 174.852 174.900 -0.007 0.000 1.055 178 G CA 0.449 45.533 45.100 -0.026 0.000 0.922 178 G HN 0.161 nan 8.290 nan 0.000 0.503 179 V N 0.456 120.362 119.914 -0.013 0.000 2.962 179 V HA 0.507 4.627 4.120 -0.000 0.000 0.313 179 V C 0.417 176.524 176.094 0.021 0.000 1.099 179 V CA -1.414 60.897 62.300 0.018 0.000 0.971 179 V CB 2.027 33.861 31.823 0.018 0.000 1.028 179 V HN 0.514 nan 8.190 nan 0.000 0.430 180 H N 4.670 123.729 119.070 -0.018 0.000 2.732 180 H HA 0.206 4.762 4.556 -0.000 0.000 0.351 180 H C -1.976 173.333 175.328 -0.032 0.000 1.090 180 H CA -1.395 54.646 56.048 -0.012 0.000 1.431 180 H CB 2.177 31.938 29.762 -0.001 0.000 1.447 180 H HN 0.310 nan 8.280 nan 0.000 0.582 181 P HA -0.193 nan 4.420 nan 0.000 0.216 181 P C 1.847 179.184 177.300 0.063 0.000 1.150 181 P CA 0.557 63.625 63.100 -0.054 0.000 0.843 181 P CB 0.344 31.981 31.700 -0.104 0.000 0.787 182 L N -0.852 120.571 121.223 0.333 0.000 2.129 182 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 182 L C 1.734 178.569 176.870 -0.058 0.000 1.087 182 L CA 2.066 56.978 54.840 0.119 0.000 0.757 182 L CB -1.719 40.386 42.059 0.078 0.000 0.896 182 L HN 0.002 nan 8.230 nan 0.000 0.434 183 S N -2.264 113.412 115.700 -0.039 0.000 2.556 183 S HA 0.068 4.538 4.470 -0.000 0.000 0.216 183 S C 0.706 175.136 174.600 -0.283 0.000 0.970 183 S CA -0.389 57.745 58.200 -0.109 0.000 0.912 183 S CB 0.059 63.278 63.200 0.032 0.000 0.790 183 S HN 0.299 nan 8.310 nan 0.000 0.504 184 C N 3.459 122.563 119.300 -0.327 0.000 2.319 184 C HA 0.527 4.987 4.460 -0.000 0.000 0.335 184 C C 0.147 174.888 174.990 -0.415 0.000 1.274 184 C CA -0.906 57.968 59.018 -0.240 0.000 1.806 184 C CB -0.322 27.357 27.740 -0.103 0.000 2.329 184 C HN 0.493 nan 8.230 nan 0.000 0.524 185 H N 1.046 120.170 119.070 0.091 0.000 2.572 185 H HA 0.716 5.272 4.556 -0.000 0.000 0.359 185 H C 0.113 175.542 175.328 0.168 0.000 1.134 185 H CA -0.106 56.007 56.048 0.109 0.000 1.187 185 H CB 2.198 32.066 29.762 0.177 0.000 1.597 185 H HN 0.954 nan 8.280 nan 0.000 0.524 186 G N 1.573 110.486 108.800 0.190 0.000 2.633 186 G HA2 0.294 4.254 3.960 -0.000 0.000 0.299 186 G HA3 0.294 4.254 3.960 -0.000 0.000 0.299 186 G C -2.274 172.547 174.900 -0.131 0.000 1.501 186 G CA -0.898 44.368 45.100 0.277 0.000 0.887 186 G HN 0.365 nan 8.290 nan 0.000 0.561 187 W N 1.180 122.424 121.300 -0.094 0.000 2.587 187 W HA 0.601 5.261 4.660 -0.000 0.000 0.324 187 W C -0.322 175.991 176.519 -0.342 0.000 1.040 187 W CA -0.864 56.386 57.345 -0.158 0.000 1.222 187 W CB 2.473 31.884 29.460 -0.083 0.000 1.381 187 W HN 0.343 nan 8.180 nan 0.000 0.483 188 V N 5.730 125.576 119.914 -0.113 0.000 2.357 188 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 188 V C -0.352 175.747 176.094 0.008 0.000 1.018 188 V CA -0.595 61.599 62.300 -0.176 0.000 0.841 188 V CB 0.584 32.301 31.823 -0.176 0.000 0.991 188 V HN 0.327 nan 8.190 nan 0.000 0.437 189 L N 3.409 124.630 121.223 -0.004 0.000 2.235 189 L HA 1.056 5.396 4.340 -0.000 0.000 0.260 189 L C 0.856 177.760 176.870 0.057 0.000 1.025 189 L CA 0.902 55.781 54.840 0.064 0.000 0.836 189 L CB 1.285 43.376 42.059 0.054 0.000 1.395 189 L HN 0.809 nan 8.230 nan 0.000 0.443 190 G N 0.270 109.118 108.800 0.080 0.000 2.520 190 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 190 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 190 G C -0.198 174.757 174.900 0.093 0.000 1.161 190 G CA -0.028 45.116 45.100 0.074 0.000 0.946 190 G HN 0.662 nan 8.290 nan 0.000 0.565 191 E N 0.791 121.045 120.200 0.089 0.000 2.200 191 E HA 0.434 4.784 4.350 -0.000 0.000 0.283 191 E C 0.235 176.909 176.600 0.123 0.000 1.015 191 E CA -0.480 55.984 56.400 0.106 0.000 0.819 191 E CB 0.429 30.179 29.700 0.082 0.000 1.081 191 E HN 0.653 nan 8.360 nan 0.000 0.397 192 H N 3.796 122.904 119.070 0.064 0.000 3.034 192 H HA 0.272 4.828 4.556 -0.000 0.000 0.324 192 H C 0.468 175.825 175.328 0.049 0.000 1.015 192 H CA 1.770 57.850 56.048 0.054 0.000 1.429 192 H CB 0.333 30.122 29.762 0.046 0.000 1.429 192 H HN 0.763 nan 8.280 nan 0.000 0.585 193 G N 4.148 112.626 108.800 -0.536 0.000 2.451 193 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.208 193 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.208 193 G C 0.591 175.432 174.900 -0.099 0.000 1.248 193 G CA 0.042 44.908 45.100 -0.390 0.000 0.989 193 G HN 0.602 nan 8.290 nan 0.000 0.559 194 D N 0.363 120.753 120.400 -0.018 0.000 2.158 194 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 194 D C 2.308 178.657 176.300 0.082 0.000 0.995 194 D CA 1.876 55.907 54.000 0.051 0.000 0.846 194 D CB -0.252 40.592 40.800 0.074 0.000 0.941 194 D HN 0.299 nan 8.370 nan 0.000 0.456 195 S N 0.331 116.074 115.700 0.071 0.000 2.634 195 S HA 0.046 4.516 4.470 -0.000 0.000 0.221 195 S C 0.707 175.365 174.600 0.097 0.000 0.952 195 S CA -0.366 57.887 58.200 0.088 0.000 0.930 195 S CB 0.110 63.350 63.200 0.066 0.000 0.780 195 S HN 0.277 nan 8.310 nan 0.000 0.498 196 S N 1.275 117.047 115.700 0.120 0.000 2.566 196 S HA 0.291 4.761 4.470 -0.000 0.000 0.280 196 S C 0.010 174.641 174.600 0.051 0.000 1.343 196 S CA -0.590 57.680 58.200 0.116 0.000 1.036 196 S CB 0.488 63.785 63.200 0.161 0.000 0.866 196 S HN 0.077 nan 8.310 nan 0.000 0.526 197 V N 3.341 123.216 119.914 -0.065 0.000 2.357 197 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 197 V C -2.349 173.482 176.094 -0.439 0.000 1.018 197 V CA -1.980 60.183 62.300 -0.229 0.000 0.841 197 V CB 1.008 32.759 31.823 -0.119 0.000 0.991 197 V HN 0.814 nan 8.190 nan 0.000 0.437 198 P HA 0.212 nan 4.420 nan 0.000 0.286 198 P C -0.282 176.390 177.300 -1.047 0.000 1.321 198 P CA -0.181 62.237 63.100 -1.137 0.000 0.790 198 P CB 1.242 31.926 31.700 -1.693 0.000 0.897 199 V N 5.456 125.004 119.914 -0.611 0.000 2.153 199 V HA 0.033 4.153 4.120 -0.000 0.000 0.250 199 V C 1.119 177.095 176.094 -0.196 0.000 1.334 199 V CA -0.194 61.914 62.300 -0.320 0.000 1.249 199 V CB -1.290 30.456 31.823 -0.129 0.000 1.371 199 V HN 0.587 nan 8.190 nan 0.000 0.498 200 W N 1.889 123.212 121.300 0.038 0.000 2.290 200 W HA -0.317 4.343 4.660 -0.000 0.000 0.311 200 W C 2.651 179.203 176.519 0.056 0.000 1.238 200 W CA 1.440 58.832 57.345 0.078 0.000 1.255 200 W CB -0.735 28.761 29.460 0.060 0.000 1.145 200 W HN 0.668 nan 8.180 nan 0.000 0.506 201 S N -0.187 115.648 115.700 0.224 0.000 2.442 201 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 201 S C 1.839 176.499 174.600 0.100 0.000 1.007 201 S CA 1.198 59.476 58.200 0.129 0.000 0.965 201 S CB -0.882 62.359 63.200 0.069 0.000 0.773 201 S HN 0.290 nan 8.310 nan 0.000 0.504 202 G N 0.474 109.342 108.800 0.113 0.000 3.042 202 G HA2 0.260 4.220 3.960 -0.000 0.000 0.212 202 G HA3 0.260 4.220 3.960 -0.000 0.000 0.212 202 G C 0.330 175.361 174.900 0.218 0.000 1.166 202 G CA -0.397 44.779 45.100 0.126 0.000 0.767 202 G HN 0.571 nan 8.290 nan 0.000 0.546 203 M N 2.763 122.500 119.600 0.228 0.000 2.251 203 M HA 0.232 4.712 4.480 -0.000 0.000 0.346 203 M C -0.597 175.806 176.300 0.172 0.000 1.499 203 M CA 0.015 55.469 55.300 0.258 0.000 1.128 203 M CB 0.144 32.934 32.600 0.317 0.000 1.809 203 M HN 0.344 nan 8.290 nan 0.000 0.464 204 N N 3.581 122.403 118.700 0.203 0.000 2.823 204 N HA 0.426 5.166 4.740 -0.000 0.000 0.251 204 N C -2.209 173.426 175.510 0.209 0.000 1.392 204 N CA -0.815 52.331 53.050 0.159 0.000 0.864 204 N CB 1.667 40.236 38.487 0.137 0.000 1.481 204 N HN 0.424 nan 8.380 nan 0.000 0.508 205 V N 0.397 120.397 119.914 0.143 0.000 2.444 205 V HA 0.684 4.804 4.120 -0.000 0.000 0.294 205 V C 0.908 177.082 176.094 0.133 0.000 1.022 205 V CA -0.006 62.386 62.300 0.153 0.000 0.850 205 V CB 0.355 32.225 31.823 0.078 0.000 0.992 205 V HN 1.224 nan 8.190 nan 0.000 0.426 206 A N 3.789 126.709 122.820 0.167 0.000 2.860 206 A HA 0.032 4.352 4.320 -0.000 0.000 0.267 206 A C 1.793 179.411 177.584 0.055 0.000 1.421 206 A CA 1.391 53.488 52.037 0.099 0.000 0.831 206 A CB -1.586 17.457 19.000 0.071 0.000 1.041 206 A HN 2.682 nan 8.150 nan 0.000 0.623 207 G N -3.732 105.097 108.800 0.048 0.000 2.225 207 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.254 207 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.254 207 G C 0.429 175.345 174.900 0.028 0.000 0.988 207 G CA 0.400 45.511 45.100 0.018 0.000 0.625 207 G HN 1.840 nan 8.290 nan 0.000 0.527 208 V N 2.376 122.313 119.914 0.039 0.000 2.372 208 V HA 0.537 4.657 4.120 -0.000 0.000 0.261 208 V C 1.189 177.301 176.094 0.030 0.000 1.055 208 V CA 0.348 62.665 62.300 0.028 0.000 0.930 208 V CB 1.090 32.928 31.823 0.024 0.000 1.031 208 V HN 0.685 nan 8.190 nan 0.000 0.479 209 S N 5.058 120.773 115.700 0.025 0.000 2.525 209 S HA 0.113 4.583 4.470 -0.000 0.000 0.285 209 S C 1.002 175.605 174.600 0.005 0.000 1.283 209 S CA -0.587 57.629 58.200 0.027 0.000 1.072 209 S CB 0.421 63.636 63.200 0.026 0.000 0.867 209 S HN 0.511 nan 8.310 nan 0.000 0.492 210 L N 4.844 126.059 121.223 -0.015 0.000 2.217 210 L HA 0.159 4.499 4.340 -0.000 0.000 0.211 210 L C 2.313 179.148 176.870 -0.059 0.000 1.107 210 L CA 1.467 56.255 54.840 -0.088 0.000 0.783 210 L CB -0.909 41.017 42.059 -0.222 0.000 0.919 210 L HN 0.657 nan 8.230 nan 0.000 0.442 211 K N -0.655 119.740 120.400 -0.009 0.000 2.062 211 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 211 K C 2.013 178.609 176.600 -0.006 0.000 1.051 211 K CA 1.515 57.800 56.287 -0.004 0.000 0.941 211 K CB -0.407 32.120 32.500 0.045 0.000 0.719 211 K HN 0.147 nan 8.250 nan 0.000 0.440 212 T N 0.964 115.520 114.554 0.004 0.000 2.759 212 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 212 T C 1.538 176.241 174.700 0.006 0.000 1.042 212 T CA 1.353 63.455 62.100 0.003 0.000 1.140 212 T CB -0.099 68.772 68.868 0.005 0.000 0.864 212 T HN 0.128 nan 8.240 nan 0.000 0.455 213 L N -0.833 120.398 121.223 0.014 0.000 2.307 213 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 213 L C 0.904 177.826 176.870 0.086 0.000 1.099 213 L CA 0.724 55.583 54.840 0.032 0.000 0.816 213 L CB 0.215 42.284 42.059 0.016 0.000 0.952 213 L HN 0.259 nan 8.230 nan 0.000 0.455 214 H N -0.010 119.017 119.070 -0.072 0.000 2.429 214 H HA 0.198 4.754 4.556 -0.000 0.000 0.231 214 H C -1.896 173.383 175.328 -0.083 0.000 1.416 214 H CA -2.092 53.911 56.048 -0.076 0.000 1.443 214 H CB 0.708 30.397 29.762 -0.122 0.000 1.591 214 H HN -0.157 nan 8.280 nan 0.000 0.507 215 P HA -0.217 nan 4.420 nan 0.000 0.218 215 P C 0.610 177.765 177.300 -0.242 0.000 1.150 215 P CA 1.274 64.277 63.100 -0.161 0.000 0.841 215 P CB 0.605 32.236 31.700 -0.115 0.000 0.784 216 D N -0.532 119.619 120.400 -0.415 0.000 2.348 216 D HA -0.018 4.622 4.640 -0.000 0.000 0.216 216 D C 1.060 177.176 176.300 -0.306 0.000 0.970 216 D CA 0.069 53.862 54.000 -0.345 0.000 0.889 216 D CB -0.683 39.902 40.800 -0.357 0.000 0.912 216 D HN 0.177 nan 8.370 nan 0.000 0.524 217 L N 0.425 121.462 121.223 -0.310 0.000 2.640 217 L HA 0.112 4.452 4.340 -0.000 0.000 0.280 217 L C 1.402 177.923 176.870 -0.582 0.000 1.229 217 L CA 1.141 55.819 54.840 -0.269 0.000 0.919 217 L CB 0.142 42.065 42.059 -0.227 0.000 1.168 217 L HN 0.326 nan 8.230 nan 0.000 0.496 218 G N 1.653 109.921 108.800 -0.886 0.000 2.179 218 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 218 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 218 G C 0.312 174.846 174.900 -0.610 0.000 0.977 218 G CA 0.537 44.698 45.100 -1.564 0.000 0.641 218 G HN 1.055 nan 8.290 nan 0.000 0.533 219 T N -3.178 111.174 114.554 -0.336 0.000 2.923 219 T HA 0.619 4.969 4.350 -0.000 0.000 0.281 219 T C 0.738 175.385 174.700 -0.088 0.000 0.995 219 T CA 0.230 62.235 62.100 -0.159 0.000 0.985 219 T CB 1.725 70.519 68.868 -0.124 0.000 1.114 219 T HN -0.137 nan 8.240 nan 0.000 0.548 220 D N 0.295 120.672 120.400 -0.038 0.000 2.317 220 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 220 D C 0.676 176.967 176.300 -0.016 0.000 0.966 220 D CA 0.794 54.788 54.000 -0.011 0.000 0.876 220 D CB 0.158 40.962 40.800 0.005 0.000 0.927 220 D HN 0.650 nan 8.370 nan 0.000 0.519 221 K N 1.405 121.785 120.400 -0.032 0.000 2.805 221 K HA 0.271 4.591 4.320 -0.000 0.000 0.227 221 K C -0.684 175.893 176.600 -0.038 0.000 1.207 221 K CA -0.483 55.787 56.287 -0.029 0.000 1.153 221 K CB 0.641 33.122 32.500 -0.031 0.000 1.688 221 K HN -0.209 nan 8.250 nan 0.000 0.467 222 D N 1.197 121.589 120.400 -0.013 0.000 2.855 222 D HA 0.173 4.813 4.640 -0.000 0.000 0.241 222 D C 0.246 176.586 176.300 0.067 0.000 1.277 222 D CA -0.658 53.354 54.000 0.021 0.000 0.918 222 D CB 1.764 42.588 40.800 0.040 0.000 1.462 222 D HN 0.036 nan 8.370 nan 0.000 0.559 223 K N 1.468 121.923 120.400 0.092 0.000 2.283 223 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 223 K C 1.031 177.667 176.600 0.060 0.000 1.048 223 K CA 1.065 57.393 56.287 0.069 0.000 0.948 223 K CB 0.347 32.889 32.500 0.071 0.000 0.742 223 K HN 0.511 nan 8.250 nan 0.000 0.458 224 E N 0.199 120.478 120.200 0.131 0.000 2.442 224 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 224 E C -0.301 176.213 176.600 -0.144 0.000 1.030 224 E CA -0.027 56.366 56.400 -0.010 0.000 0.869 224 E CB 0.401 30.136 29.700 0.058 0.000 0.857 224 E HN 0.069 nan 8.360 nan 0.000 0.505 225 Q N -1.479 118.320 119.800 -0.002 0.000 2.452 225 Q HA -0.215 4.124 4.340 -0.000 0.000 0.318 225 Q C -0.325 175.637 176.000 -0.063 0.000 1.386 225 Q CA 0.544 56.333 55.803 -0.025 0.000 0.872 225 Q CB -2.333 26.374 28.738 -0.051 0.000 1.151 225 Q HN 0.513 nan 8.270 nan 0.000 0.417 226 W N 0.515 121.803 121.300 -0.021 0.000 2.392 226 W HA -0.127 4.533 4.660 -0.000 0.000 0.279 226 W C 2.145 178.701 176.519 0.063 0.000 1.225 226 W CA 1.415 58.761 57.345 0.002 0.000 1.233 226 W CB -0.110 29.329 29.460 -0.035 0.000 1.122 226 W HN 0.370 nan 8.180 nan 0.000 0.561 227 K N 0.817 121.294 120.400 0.129 0.000 2.286 227 K HA -0.286 4.034 4.320 -0.000 0.000 0.203 227 K C 1.793 178.605 176.600 0.353 0.000 1.045 227 K CA 1.820 58.245 56.287 0.229 0.000 0.935 227 K CB -0.084 32.484 32.500 0.112 0.000 0.737 227 K HN -0.000 nan 8.250 nan 0.000 0.460 228 E N 0.155 120.473 120.200 0.196 0.000 2.150 228 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 228 E C 1.627 178.332 176.600 0.175 0.000 0.985 228 E CA 0.902 57.382 56.400 0.134 0.000 0.814 228 E CB -0.002 29.707 29.700 0.014 0.000 0.752 228 E HN 0.122 nan 8.360 nan 0.000 0.466 229 V N 0.285 120.339 119.914 0.233 0.000 2.282 229 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 229 V C 2.307 178.635 176.094 0.389 0.000 1.057 229 V CA 2.401 64.838 62.300 0.228 0.000 1.032 229 V CB -0.768 31.175 31.823 0.199 0.000 0.645 229 V HN 0.470 nan 8.190 nan 0.000 0.447 230 H N 0.347 119.733 119.070 0.526 0.000 2.423 230 H HA -0.060 4.496 4.556 -0.000 0.000 0.297 230 H C 2.180 177.672 175.328 0.272 0.000 1.075 230 H CA 1.429 57.743 56.048 0.443 0.000 1.342 230 H CB 0.057 30.070 29.762 0.419 0.000 1.395 230 H HN 0.214 nan 8.280 nan 0.000 0.530 231 K N 0.406 120.894 120.400 0.147 0.000 2.097 231 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 231 K C 2.198 178.804 176.600 0.010 0.000 1.050 231 K CA 1.117 57.423 56.287 0.031 0.000 0.938 231 K CB -0.214 32.345 32.500 0.098 0.000 0.718 231 K HN 0.548 nan 8.250 nan 0.000 0.442 232 Q N 0.607 120.445 119.800 0.064 0.000 2.124 232 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 232 Q C 2.214 178.256 176.000 0.069 0.000 0.977 232 Q CA 1.092 56.934 55.803 0.066 0.000 0.850 232 Q CB -0.110 28.671 28.738 0.073 0.000 0.901 232 Q HN 0.029 nan 8.270 nan 0.000 0.429 233 V N 0.083 120.044 119.914 0.078 0.000 2.255 233 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 233 V C 2.237 178.326 176.094 -0.007 0.000 1.051 233 V CA 1.623 63.968 62.300 0.075 0.000 1.018 233 V CB -0.459 31.452 31.823 0.147 0.000 0.641 233 V HN 0.203 nan 8.190 nan 0.000 0.445 234 V N -0.509 119.335 119.914 -0.117 0.000 2.343 234 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 234 V C 2.276 178.432 176.094 0.102 0.000 1.051 234 V CA 2.193 64.457 62.300 -0.059 0.000 1.036 234 V CB -0.556 31.203 31.823 -0.106 0.000 0.654 234 V HN 0.540 nan 8.190 nan 0.000 0.451 235 E N -0.011 120.257 120.200 0.114 0.000 2.489 235 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 235 E C 2.108 178.813 176.600 0.176 0.000 1.057 235 E CA 0.652 57.177 56.400 0.209 0.000 0.866 235 E CB 0.007 29.760 29.700 0.089 0.000 0.916 235 E HN 0.780 nan 8.360 nan 0.000 0.500 236 S N -0.491 115.272 115.700 0.105 0.000 2.406 236 S HA -0.040 4.429 4.470 -0.000 0.000 0.228 236 S C 2.157 176.788 174.600 0.052 0.000 1.020 236 S CA 0.590 58.835 58.200 0.076 0.000 0.965 236 S CB 0.017 63.260 63.200 0.072 0.000 0.798 236 S HN 0.275 nan 8.310 nan 0.000 0.488 237 A N 1.056 123.884 122.820 0.013 0.000 1.873 237 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 237 A C 1.984 179.527 177.584 -0.069 0.000 1.186 237 A CA 1.115 53.111 52.037 -0.067 0.000 0.616 237 A CB -1.127 17.773 19.000 -0.166 0.000 0.823 237 A HN 0.559 nan 8.150 nan 0.000 0.442 238 Y N -0.360 119.940 120.300 -0.000 0.000 2.224 238 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 238 Y C 2.569 178.465 175.900 -0.006 0.000 1.146 238 Y CA 1.534 59.633 58.100 -0.002 0.000 1.182 238 Y CB -0.206 38.250 38.460 -0.006 0.000 0.983 238 Y HN 0.348 nan 8.280 nan 0.000 0.524 239 E N 0.196 120.494 120.200 0.164 0.000 2.051 239 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 239 E C 2.220 178.844 176.600 0.039 0.000 0.991 239 E CA 1.289 57.740 56.400 0.085 0.000 0.799 239 E CB -0.438 29.302 29.700 0.067 0.000 0.748 239 E HN 0.208 nan 8.360 nan 0.000 0.449 240 V N 0.456 120.381 119.914 0.018 0.000 2.358 240 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 240 V C 2.357 178.420 176.094 -0.052 0.000 1.047 240 V CA 1.566 63.850 62.300 -0.026 0.000 1.035 240 V CB -0.369 31.431 31.823 -0.037 0.000 0.658 240 V HN 0.286 nan 8.190 nan 0.000 0.452 241 I N -0.346 120.208 120.570 -0.025 0.000 2.286 241 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 241 I C 2.649 178.765 176.117 -0.001 0.000 1.115 241 I CA 1.318 62.606 61.300 -0.020 0.000 1.392 241 I CB -0.357 37.648 38.000 0.007 0.000 1.065 241 I HN 0.204 nan 8.210 nan 0.000 0.418 242 K N 0.784 121.201 120.400 0.027 0.000 2.097 242 K HA -0.162 4.157 4.320 -0.000 0.000 0.205 242 K C 2.062 178.662 176.600 -0.001 0.000 1.050 242 K CA 1.505 57.809 56.287 0.027 0.000 0.938 242 K CB -0.073 32.452 32.500 0.041 0.000 0.718 242 K HN 0.161 nan 8.250 nan 0.000 0.442 243 L N 1.136 122.348 121.223 -0.018 0.000 2.095 243 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 243 L C 2.149 178.982 176.870 -0.062 0.000 1.080 243 L CA 1.839 56.661 54.840 -0.031 0.000 0.759 243 L CB -0.371 41.670 42.059 -0.030 0.000 0.914 243 L HN 0.264 nan 8.230 nan 0.000 0.439 244 K N -2.603 117.724 120.400 -0.122 0.000 2.412 244 K HA 0.413 4.732 4.320 -0.000 0.000 0.202 244 K C 1.175 177.611 176.600 -0.273 0.000 1.102 244 K CA 0.765 56.922 56.287 -0.217 0.000 1.027 244 K CB 0.723 33.030 32.500 -0.321 0.000 0.931 244 K HN 0.098 nan 8.250 nan 0.000 0.557 245 G N 0.688 109.396 108.800 -0.152 0.000 2.213 245 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 245 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 245 G C -0.179 174.797 174.900 0.128 0.000 0.992 245 G CA 0.303 45.414 45.100 0.018 0.000 0.632 245 G HN 0.565 nan 8.290 nan 0.000 0.511 246 Y N -1.988 118.288 120.300 -0.040 0.000 2.810 246 Y HA 0.598 5.148 4.550 -0.000 0.000 0.355 246 Y C -0.418 175.430 175.900 -0.086 0.000 1.211 246 Y CA -0.592 57.468 58.100 -0.066 0.000 1.112 246 Y CB 0.275 38.684 38.460 -0.084 0.000 1.383 246 Y HN 0.868 nan 8.280 nan 0.000 0.458 247 T N -1.240 113.360 114.554 0.077 0.000 2.887 247 T HA 0.733 5.083 4.350 -0.000 0.000 0.288 247 T C -0.019 174.686 174.700 0.009 0.000 1.021 247 T CA 0.073 62.155 62.100 -0.031 0.000 1.000 247 T CB 1.796 70.646 68.868 -0.030 0.000 1.034 247 T HN 1.571 nan 8.240 nan 0.000 0.467 248 S N 0.399 116.007 115.700 -0.153 0.000 3.916 248 S HA 0.093 4.563 4.470 -0.000 0.000 0.231 248 S C 1.225 175.672 174.600 -0.254 0.000 1.161 248 S CA -0.433 57.596 58.200 -0.284 0.000 0.938 248 S CB -0.870 62.026 63.200 -0.507 0.000 1.170 248 S HN 0.783 nan 8.310 nan 0.000 0.508 249 W N 3.060 124.385 121.300 0.042 0.000 2.301 249 W HA -0.054 4.606 4.660 -0.000 0.000 0.325 249 W C 3.008 179.526 176.519 -0.001 0.000 1.250 249 W CA 1.248 58.600 57.345 0.012 0.000 1.261 249 W CB -0.571 28.884 29.460 -0.008 0.000 1.157 249 W HN 0.542 nan 8.180 nan 0.000 0.473 250 A N -0.048 122.895 122.820 0.205 0.000 1.930 250 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 250 A C 1.872 179.497 177.584 0.069 0.000 1.175 250 A CA 1.719 53.821 52.037 0.107 0.000 0.627 250 A CB -0.829 18.202 19.000 0.051 0.000 0.815 250 A HN 0.328 nan 8.150 nan 0.000 0.443 251 I N -0.057 120.537 120.570 0.041 0.000 2.439 251 I HA 0.006 4.176 4.170 -0.000 0.000 0.251 251 I C 2.162 178.294 176.117 0.025 0.000 1.139 251 I CA 1.452 62.763 61.300 0.017 0.000 1.438 251 I CB -0.662 37.333 38.000 -0.009 0.000 1.085 251 I HN 0.167 nan 8.210 nan 0.000 0.427 252 G N 0.852 109.678 108.800 0.043 0.000 2.433 252 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 252 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 252 G C 1.673 176.618 174.900 0.076 0.000 1.186 252 G CA 1.121 46.257 45.100 0.060 0.000 0.779 252 G HN 0.451 nan 8.290 nan 0.000 0.543 253 L N 0.518 121.802 121.223 0.102 0.000 2.042 253 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 253 L C 3.119 180.026 176.870 0.062 0.000 1.076 253 L CA 1.323 56.214 54.840 0.085 0.000 0.749 253 L CB -0.452 41.659 42.059 0.087 0.000 0.893 253 L HN 0.318 nan 8.230 nan 0.000 0.432 254 S N -0.535 115.197 115.700 0.054 0.000 2.359 254 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 254 S C 1.905 176.517 174.600 0.020 0.000 1.035 254 S CA 1.508 59.733 58.200 0.042 0.000 1.018 254 S CB -0.118 63.102 63.200 0.033 0.000 0.876 254 S HN 0.203 nan 8.310 nan 0.000 0.448 255 V N 1.749 121.671 119.914 0.014 0.000 2.548 255 V HA -0.019 4.101 4.120 -0.000 0.000 0.249 255 V C 2.666 178.760 176.094 0.001 0.000 1.055 255 V CA 1.400 63.698 62.300 -0.002 0.000 1.065 255 V CB -1.115 30.709 31.823 0.000 0.000 0.681 255 V HN 0.571 nan 8.190 nan 0.000 0.462 256 A N 0.142 122.975 122.820 0.021 0.000 1.933 256 A HA -0.295 4.024 4.320 -0.000 0.000 0.218 256 A C 2.013 179.609 177.584 0.020 0.000 1.175 256 A CA 2.177 54.230 52.037 0.026 0.000 0.628 256 A CB -0.612 18.414 19.000 0.044 0.000 0.814 256 A HN 0.581 nan 8.150 nan 0.000 0.444 257 D N -0.181 120.234 120.400 0.025 0.000 2.097 257 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 257 D C 1.868 178.137 176.300 -0.052 0.000 0.989 257 D CA 1.327 55.350 54.000 0.039 0.000 0.827 257 D CB -0.181 40.675 40.800 0.093 0.000 0.966 257 D HN 0.426 nan 8.370 nan 0.000 0.456 258 L N 0.125 121.257 121.223 -0.152 0.000 2.012 258 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 258 L C 2.643 179.440 176.870 -0.122 0.000 1.073 258 L CA 1.255 55.928 54.840 -0.278 0.000 0.748 258 L CB -0.675 41.263 42.059 -0.201 0.000 0.891 258 L HN 0.068 nan 8.230 nan 0.000 0.431 259 A N -0.050 122.739 122.820 -0.051 0.000 1.883 259 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 259 A C 2.274 179.860 177.584 0.003 0.000 1.186 259 A CA 2.034 54.063 52.037 -0.013 0.000 0.624 259 A CB -0.645 18.357 19.000 0.003 0.000 0.822 259 A HN 0.500 nan 8.150 nan 0.000 0.444 260 E N -0.072 120.136 120.200 0.012 0.000 2.049 260 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 260 E C 2.181 178.808 176.600 0.046 0.000 1.007 260 E CA 1.659 58.080 56.400 0.034 0.000 0.809 260 E CB -0.160 29.571 29.700 0.051 0.000 0.749 260 E HN 0.558 nan 8.360 nan 0.000 0.450 261 S N 0.192 115.923 115.700 0.051 0.000 2.370 261 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 261 S C 1.938 176.573 174.600 0.058 0.000 1.033 261 S CA 1.353 59.608 58.200 0.091 0.000 1.011 261 S CB -0.242 63.057 63.200 0.164 0.000 0.852 261 S HN 0.284 nan 8.310 nan 0.000 0.457 262 I N 1.179 121.766 120.570 0.028 0.000 2.162 262 I HA -0.152 4.018 4.170 -0.000 0.000 0.238 262 I C 2.373 178.508 176.117 0.030 0.000 1.076 262 I CA 0.913 62.230 61.300 0.029 0.000 1.353 262 I CB -0.346 37.665 38.000 0.018 0.000 1.063 262 I HN 0.234 nan 8.210 nan 0.000 0.408 263 M N 0.558 120.173 119.600 0.026 0.000 2.144 263 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 263 M C 1.776 178.093 176.300 0.028 0.000 1.067 263 M CA 1.805 57.120 55.300 0.026 0.000 1.095 263 M CB -1.094 31.521 32.600 0.024 0.000 1.365 263 M HN 0.213 nan 8.290 nan 0.000 0.406 264 K N -0.423 119.998 120.400 0.035 0.000 2.372 264 K HA 0.066 4.386 4.320 -0.000 0.000 0.200 264 K C 0.203 176.826 176.600 0.039 0.000 1.022 264 K CA -0.182 56.127 56.287 0.036 0.000 1.125 264 K CB -0.026 32.497 32.500 0.040 0.000 0.855 264 K HN 0.211 nan 8.250 nan 0.000 0.524 265 N N 1.576 120.300 118.700 0.041 0.000 2.725 265 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 265 N C 0.213 175.753 175.510 0.050 0.000 1.031 265 N CA 0.212 53.287 53.050 0.042 0.000 0.720 265 N CB -1.324 37.182 38.487 0.032 0.000 0.930 265 N HN 0.249 nan 8.380 nan 0.000 0.543 266 L N 0.014 121.277 121.223 0.066 0.000 2.109 266 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 266 L C 1.237 178.151 176.870 0.073 0.000 1.086 266 L CA 1.031 55.915 54.840 0.074 0.000 0.760 266 L CB -0.214 41.904 42.059 0.098 0.000 0.910 266 L HN 0.410 nan 8.230 nan 0.000 0.437 267 R N 0.175 120.726 120.500 0.085 0.000 3.423 267 R HA -0.134 4.206 4.340 -0.000 0.000 0.271 267 R C -0.038 176.314 176.300 0.086 0.000 1.093 267 R CA 0.274 56.422 56.100 0.080 0.000 0.730 267 R CB -1.627 28.704 30.300 0.052 0.000 1.190 267 R HN 0.400 nan 8.270 nan 0.000 0.437 268 R N -0.002 120.574 120.500 0.127 0.000 2.543 268 R HA 0.497 4.837 4.340 -0.000 0.000 0.268 268 R C 0.214 176.557 176.300 0.072 0.000 1.067 268 R CA -0.601 55.543 56.100 0.074 0.000 1.142 268 R CB 1.125 31.467 30.300 0.069 0.000 1.110 268 R HN -0.102 nan 8.270 nan 0.000 0.549 269 V N 2.643 122.536 119.914 -0.035 0.000 2.435 269 V HA 0.320 4.440 4.120 -0.000 0.000 0.290 269 V C -0.225 175.872 176.094 0.004 0.000 1.030 269 V CA -0.400 61.940 62.300 0.067 0.000 0.881 269 V CB 1.289 33.169 31.823 0.096 0.000 0.983 269 V HN 0.673 nan 8.190 nan 0.000 0.445 270 H N 4.443 123.696 119.070 0.304 0.000 2.930 270 H HA 0.374 4.930 4.556 -0.000 0.000 0.371 270 H C -2.771 172.772 175.328 0.358 0.000 1.169 270 H CA -1.868 54.358 56.048 0.297 0.000 1.157 270 H CB 2.830 32.688 29.762 0.160 0.000 1.789 270 H HN 0.333 nan 8.280 nan 0.000 0.547 271 P HA 0.088 nan 4.420 nan 0.000 0.284 271 P C -0.346 177.100 177.300 0.245 0.000 1.343 271 P CA -0.193 63.147 63.100 0.400 0.000 0.826 271 P CB 0.509 32.415 31.700 0.344 0.000 0.956 272 V N 0.313 120.348 119.914 0.203 0.000 3.158 272 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 272 V C -0.118 176.058 176.094 0.136 0.000 1.181 272 V CA -1.209 61.178 62.300 0.145 0.000 1.054 272 V CB 1.799 33.696 31.823 0.123 0.000 1.085 272 V HN 0.284 nan 8.190 nan 0.000 0.446 273 S N 0.436 116.219 115.700 0.140 0.000 2.475 273 S HA 0.689 5.159 4.470 -0.000 0.000 0.281 273 S C -0.247 174.492 174.600 0.232 0.000 1.198 273 S CA 0.133 58.439 58.200 0.176 0.000 1.063 273 S CB 0.487 63.806 63.200 0.198 0.000 0.972 273 S HN 1.257 nan 8.310 nan 0.000 0.486 274 T N 4.028 118.648 114.554 0.110 0.000 2.883 274 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 274 T C -0.840 173.480 174.700 -0.633 0.000 1.117 274 T CA -0.709 61.342 62.100 -0.082 0.000 1.006 274 T CB 1.134 69.957 68.868 -0.075 0.000 1.191 274 T HN 0.566 nan 8.240 nan 0.000 0.508 275 M N 4.199 123.097 119.600 -1.170 0.000 2.455 275 M HA 0.251 4.731 4.480 -0.000 0.000 0.331 275 M C 0.078 175.951 176.300 -0.710 0.000 1.481 275 M CA -0.507 53.921 55.300 -1.453 0.000 1.362 275 M CB -0.802 30.796 32.600 -1.671 0.000 1.564 275 M HN 0.594 nan 8.290 nan 0.000 0.458 276 I N 1.743 121.983 120.570 -0.550 0.000 3.855 276 I HA 0.235 4.405 4.170 -0.000 0.000 0.327 276 I C 0.710 176.597 176.117 -0.383 0.000 1.359 276 I CA -0.256 60.783 61.300 -0.436 0.000 1.142 276 I CB -0.792 36.898 38.000 -0.516 0.000 1.041 276 I HN 0.440 nan 8.210 nan 0.000 0.403 277 K N 2.707 122.901 120.400 -0.343 0.000 2.491 277 K HA 0.222 4.542 4.320 -0.000 0.000 0.279 277 K C 1.095 177.573 176.600 -0.203 0.000 1.026 277 K CA 1.220 57.352 56.287 -0.258 0.000 1.070 277 K CB -0.109 32.256 32.500 -0.225 0.000 0.887 277 K HN 0.646 nan 8.250 nan 0.000 0.481 278 G N 2.676 111.376 108.800 -0.166 0.000 2.168 278 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.197 278 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.197 278 G C -0.873 173.984 174.900 -0.071 0.000 0.997 278 G CA -0.205 44.832 45.100 -0.105 0.000 0.658 278 G HN 0.472 nan 8.290 nan 0.000 0.513 279 L N -0.669 120.482 121.223 -0.120 0.000 2.434 279 L HA 0.708 5.048 4.340 -0.000 0.000 0.260 279 L C 0.497 177.425 176.870 0.098 0.000 0.983 279 L CA -1.365 53.491 54.840 0.027 0.000 0.820 279 L CB 1.193 43.187 42.059 -0.108 0.000 1.361 279 L HN 0.439 nan 8.230 nan 0.000 0.410 280 Y N 1.177 121.442 120.300 -0.058 0.000 3.396 280 Y HA -0.162 4.388 4.550 -0.000 0.000 0.214 280 Y C 1.441 177.315 175.900 -0.044 0.000 1.203 280 Y CA 0.770 58.841 58.100 -0.048 0.000 1.401 280 Y CB -2.531 35.900 38.460 -0.047 0.000 1.409 280 Y HN 0.927 nan 8.280 nan 0.000 0.594 281 G N -1.002 107.859 108.800 0.101 0.000 2.189 281 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 281 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 281 G C 0.266 175.154 174.900 -0.020 0.000 0.975 281 G CA 0.135 45.253 45.100 0.030 0.000 0.644 281 G HN 0.611 nan 8.290 nan 0.000 0.537 282 I N 0.806 121.340 120.570 -0.060 0.000 2.581 282 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 282 I C 1.422 177.451 176.117 -0.147 0.000 1.129 282 I CA 0.431 61.656 61.300 -0.124 0.000 1.397 282 I CB 0.861 38.739 38.000 -0.204 0.000 1.399 282 I HN 0.067 nan 8.210 nan 0.000 0.537 283 K N 4.081 124.390 120.400 -0.152 0.000 2.358 283 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 283 K C -0.236 176.192 176.600 -0.287 0.000 1.030 283 K CA -0.046 56.134 56.287 -0.178 0.000 1.097 283 K CB 0.431 32.852 32.500 -0.131 0.000 0.862 283 K HN 0.581 nan 8.250 nan 0.000 0.534 284 D N 0.836 121.011 120.400 -0.375 0.000 2.506 284 D HA 0.134 4.774 4.640 -0.000 0.000 0.254 284 D C -0.653 175.366 176.300 -0.467 0.000 1.089 284 D CA -0.429 53.179 54.000 -0.653 0.000 1.050 284 D CB 1.117 41.243 40.800 -1.125 0.000 1.221 284 D HN -0.124 nan 8.370 nan 0.000 0.589 285 D N 1.196 121.286 120.400 -0.516 0.000 2.435 285 D HA 0.224 4.864 4.640 -0.000 0.000 0.230 285 D C -0.061 176.276 176.300 0.062 0.000 1.215 285 D CA 0.090 54.048 54.000 -0.070 0.000 0.947 285 D CB 0.423 41.453 40.800 0.383 0.000 1.048 285 D HN 0.126 nan 8.370 nan 0.000 0.512 286 V N -0.837 119.053 119.914 -0.041 0.000 3.078 286 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 286 V C -0.917 175.168 176.094 -0.015 0.000 1.138 286 V CA -1.130 61.228 62.300 0.096 0.000 1.007 286 V CB 1.970 33.825 31.823 0.053 0.000 1.045 286 V HN 0.096 nan 8.190 nan 0.000 0.432 287 F N 2.754 122.707 119.950 0.006 0.000 2.411 287 F HA 0.811 5.338 4.527 -0.000 0.000 0.352 287 F C -0.050 175.745 175.800 -0.008 0.000 1.123 287 F CA -0.460 57.529 58.000 -0.018 0.000 1.044 287 F CB 1.640 40.660 39.000 0.032 0.000 1.135 287 F HN 0.352 nan 8.300 nan 0.000 0.461 288 L N 1.721 122.968 121.223 0.040 0.000 2.350 288 L HA 0.502 4.841 4.340 -0.000 0.000 0.260 288 L C -0.408 176.497 176.870 0.059 0.000 1.015 288 L CA -0.936 53.935 54.840 0.051 0.000 0.821 288 L CB 2.348 44.404 42.059 -0.004 0.000 1.370 288 L HN 0.363 nan 8.230 nan 0.000 0.416 289 S N 1.310 117.067 115.700 0.095 0.000 2.474 289 S HA 0.550 5.020 4.470 -0.000 0.000 0.276 289 S C -0.276 174.394 174.600 0.116 0.000 1.227 289 S CA -0.629 57.640 58.200 0.115 0.000 1.050 289 S CB 0.966 64.251 63.200 0.142 0.000 0.939 289 S HN 0.411 nan 8.310 nan 0.000 0.490 290 V N 1.172 121.154 119.914 0.113 0.000 3.141 290 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 290 V C -3.183 172.977 176.094 0.111 0.000 1.157 290 V CA -3.298 59.068 62.300 0.111 0.000 1.041 290 V CB 1.337 33.235 31.823 0.125 0.000 1.071 290 V HN 0.431 nan 8.190 nan 0.000 0.441 291 P HA 0.364 nan 4.420 nan 0.000 0.270 291 P C -0.707 176.614 177.300 0.035 0.000 1.242 291 P CA 0.117 63.217 63.100 -0.001 0.000 0.768 291 P CB 0.028 31.487 31.700 -0.402 0.000 0.820 292 C N 5.161 124.538 119.300 0.128 0.000 2.456 292 C HA 0.472 4.932 4.460 -0.000 0.000 0.325 292 C C 0.647 175.718 174.990 0.135 0.000 1.217 292 C CA -0.692 58.390 59.018 0.106 0.000 1.687 292 C CB 0.700 28.509 27.740 0.114 0.000 2.270 292 C HN 0.500 nan 8.230 nan 0.000 0.499 293 I N 3.416 124.041 120.570 0.091 0.000 2.416 293 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 293 I C -0.503 175.681 176.117 0.112 0.000 1.051 293 I CA 0.057 61.415 61.300 0.098 0.000 1.375 293 I CB 0.543 38.576 38.000 0.054 0.000 1.407 293 I HN 0.297 nan 8.210 nan 0.000 0.516 294 L N 6.167 127.481 121.223 0.152 0.000 2.362 294 L HA 0.814 5.154 4.340 -0.000 0.000 0.275 294 L C 0.227 177.159 176.870 0.103 0.000 0.998 294 L CA 0.113 55.030 54.840 0.128 0.000 0.820 294 L CB 1.520 43.670 42.059 0.152 0.000 1.270 294 L HN 0.730 nan 8.230 nan 0.000 0.415 295 G N 1.793 110.635 108.800 0.070 0.000 2.753 295 G HA2 0.273 4.233 3.960 -0.000 0.000 0.303 295 G HA3 0.273 4.233 3.960 -0.000 0.000 0.303 295 G C -0.234 174.691 174.900 0.041 0.000 1.242 295 G CA 0.148 45.281 45.100 0.055 0.000 0.810 295 G HN 0.522 nan 8.290 nan 0.000 0.515 296 Q N -0.926 118.894 119.800 0.033 0.000 2.508 296 Q HA 0.056 4.396 4.340 -0.000 0.000 0.214 296 Q C 0.623 176.634 176.000 0.019 0.000 0.979 296 Q CA 1.685 57.503 55.803 0.024 0.000 0.911 296 Q CB -0.241 28.508 28.738 0.019 0.000 0.969 296 Q HN 0.465 nan 8.270 nan 0.000 0.504 297 N N 0.006 118.720 118.700 0.023 0.000 2.291 297 N HA 0.288 5.028 4.740 -0.000 0.000 0.244 297 N C 0.106 175.635 175.510 0.032 0.000 1.216 297 N CA -0.012 53.049 53.050 0.018 0.000 0.879 297 N CB 1.471 39.965 38.487 0.012 0.000 1.167 297 N HN 0.401 nan 8.380 nan 0.000 0.515 298 G N 1.791 110.617 108.800 0.042 0.000 2.514 298 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 298 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 298 G C -0.244 174.691 174.900 0.059 0.000 1.150 298 G CA -0.472 44.662 45.100 0.057 0.000 0.959 298 G HN 0.171 nan 8.290 nan 0.000 0.556 299 I N 2.682 123.290 120.570 0.063 0.000 2.294 299 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 299 I C 1.606 177.747 176.117 0.040 0.000 1.098 299 I CA 0.576 61.910 61.300 0.056 0.000 1.277 299 I CB 1.256 39.288 38.000 0.054 0.000 1.434 299 I HN 0.630 nan 8.210 nan 0.000 0.498 300 S N 3.271 118.993 115.700 0.037 0.000 2.492 300 S HA 0.207 4.677 4.470 -0.000 0.000 0.218 300 S C 0.369 174.978 174.600 0.017 0.000 1.016 300 S CA -0.143 58.072 58.200 0.025 0.000 0.916 300 S CB 0.325 63.540 63.200 0.024 0.000 0.791 300 S HN 0.589 nan 8.310 nan 0.000 0.513 301 D N 0.541 120.952 120.400 0.019 0.000 2.623 301 D HA 0.517 5.157 4.640 -0.000 0.000 0.241 301 D C -1.485 174.822 176.300 0.012 0.000 1.241 301 D CA -0.586 53.419 54.000 0.009 0.000 0.788 301 D CB 2.210 43.014 40.800 0.006 0.000 1.413 301 D HN 0.275 nan 8.370 nan 0.000 0.429 302 L N -2.074 119.150 121.223 0.001 0.000 2.350 302 L HA 0.747 5.087 4.340 -0.000 0.000 0.260 302 L C -0.961 175.896 176.870 -0.023 0.000 1.015 302 L CA -0.981 53.859 54.840 0.000 0.000 0.821 302 L CB 1.283 43.347 42.059 0.008 0.000 1.370 302 L HN 0.110 nan 8.230 nan 0.000 0.416 303 V N 1.005 120.887 119.914 -0.053 0.000 2.465 303 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 303 V C 0.195 176.230 176.094 -0.100 0.000 1.045 303 V CA -0.488 61.751 62.300 -0.102 0.000 0.938 303 V CB 1.122 32.832 31.823 -0.188 0.000 0.986 303 V HN 0.689 nan 8.190 nan 0.000 0.467 304 K N 3.910 124.245 120.400 -0.108 0.000 2.219 304 K HA 0.382 4.702 4.320 -0.000 0.000 0.280 304 K C -0.584 175.887 176.600 -0.214 0.000 1.104 304 K CA -0.162 56.035 56.287 -0.151 0.000 0.925 304 K CB 0.905 33.331 32.500 -0.123 0.000 1.261 304 K HN 0.510 nan 8.250 nan 0.000 0.445 305 V N 2.824 122.583 119.914 -0.259 0.000 2.614 305 V HA 0.029 4.149 4.120 -0.000 0.000 0.291 305 V C 0.480 176.417 176.094 -0.262 0.000 1.049 305 V CA -0.358 61.789 62.300 -0.255 0.000 1.038 305 V CB 1.363 33.033 31.823 -0.254 0.000 0.980 305 V HN 0.675 nan 8.190 nan 0.000 0.481 306 T N 7.188 121.625 114.554 -0.194 0.000 2.779 306 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 306 T C -0.165 174.451 174.700 -0.141 0.000 0.938 306 T CA 0.045 62.047 62.100 -0.163 0.000 1.119 306 T CB -0.047 68.753 68.868 -0.114 0.000 0.891 306 T HN 0.334 nan 8.240 nan 0.000 0.526 307 L N 3.203 124.339 121.223 -0.145 0.000 2.334 307 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 307 L C 1.214 178.049 176.870 -0.059 0.000 1.013 307 L CA -1.173 53.606 54.840 -0.102 0.000 0.816 307 L CB 1.878 43.865 42.059 -0.120 0.000 1.278 307 L HN 0.682 nan 8.230 nan 0.000 0.431 308 T N -2.317 112.223 114.554 -0.024 0.000 2.813 308 T HA 0.020 4.370 4.350 -0.000 0.000 0.297 308 T C 1.251 175.948 174.700 -0.004 0.000 1.036 308 T CA -0.104 61.993 62.100 -0.005 0.000 1.044 308 T CB 1.157 70.039 68.868 0.024 0.000 0.993 308 T HN 0.746 nan 8.240 nan 0.000 0.535 309 S N -0.459 115.241 115.700 0.001 0.000 2.447 309 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 309 S C 1.761 176.370 174.600 0.016 0.000 1.006 309 S CA 1.032 59.235 58.200 0.005 0.000 0.957 309 S CB -0.679 62.523 63.200 0.004 0.000 0.773 309 S HN 0.877 nan 8.310 nan 0.000 0.507 310 E N 1.428 121.643 120.200 0.024 0.000 2.072 310 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 310 E C 1.858 178.478 176.600 0.034 0.000 0.985 310 E CA 1.285 57.706 56.400 0.034 0.000 0.801 310 E CB -0.261 29.468 29.700 0.047 0.000 0.750 310 E HN 0.773 nan 8.360 nan 0.000 0.452 311 E N 0.481 120.697 120.200 0.027 0.000 2.150 311 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 311 E C 2.067 178.681 176.600 0.022 0.000 0.985 311 E CA 0.891 57.300 56.400 0.015 0.000 0.814 311 E CB 0.017 29.713 29.700 -0.006 0.000 0.752 311 E HN 0.365 nan 8.360 nan 0.000 0.466 312 E N 0.513 120.726 120.200 0.021 0.000 2.077 312 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 312 E C 2.122 178.751 176.600 0.048 0.000 0.989 312 E CA 0.934 57.358 56.400 0.040 0.000 0.800 312 E CB -0.077 29.638 29.700 0.025 0.000 0.746 312 E HN 0.230 nan 8.360 nan 0.000 0.452 313 A N 1.324 124.166 122.820 0.037 0.000 1.898 313 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 313 A C 2.054 179.662 177.584 0.040 0.000 1.181 313 A CA 1.116 53.174 52.037 0.036 0.000 0.620 313 A CB -0.371 18.648 19.000 0.032 0.000 0.819 313 A HN 0.071 nan 8.150 nan 0.000 0.442 314 R N -1.175 119.349 120.500 0.041 0.000 2.096 314 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 314 R C 2.003 178.330 176.300 0.045 0.000 1.139 314 R CA 1.626 57.752 56.100 0.043 0.000 0.952 314 R CB -0.572 29.750 30.300 0.037 0.000 0.854 314 R HN 0.415 nan 8.270 nan 0.000 0.436 315 L N 1.394 122.648 121.223 0.051 0.000 2.012 315 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 315 L C 2.386 179.279 176.870 0.040 0.000 1.073 315 L CA 1.775 56.650 54.840 0.057 0.000 0.748 315 L CB -0.645 41.475 42.059 0.102 0.000 0.891 315 L HN 0.060 nan 8.230 nan 0.000 0.431 316 K N 0.008 120.432 120.400 0.041 0.000 2.063 316 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 316 K C 2.230 178.849 176.600 0.031 0.000 1.048 316 K CA 1.706 58.009 56.287 0.027 0.000 0.928 316 K CB -0.080 32.437 32.500 0.029 0.000 0.713 316 K HN 0.283 nan 8.250 nan 0.000 0.442 317 K N 0.048 120.471 120.400 0.038 0.000 2.057 317 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 317 K C 2.141 178.769 176.600 0.047 0.000 1.050 317 K CA 1.536 57.848 56.287 0.042 0.000 0.935 317 K CB -0.035 32.490 32.500 0.042 0.000 0.715 317 K HN -0.028 nan 8.250 nan 0.000 0.439 318 S N 0.444 116.172 115.700 0.047 0.000 2.370 318 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 318 S C 1.968 176.601 174.600 0.056 0.000 1.033 318 S CA 1.234 59.465 58.200 0.052 0.000 1.011 318 S CB -0.322 62.909 63.200 0.052 0.000 0.852 318 S HN 0.536 nan 8.310 nan 0.000 0.457 319 A N 1.925 124.770 122.820 0.042 0.000 1.883 319 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 319 A C 1.831 179.469 177.584 0.090 0.000 1.186 319 A CA 1.861 53.923 52.037 0.041 0.000 0.624 319 A CB -0.749 18.243 19.000 -0.013 0.000 0.822 319 A HN 0.375 nan 8.150 nan 0.000 0.444 320 D N -0.749 119.700 120.400 0.082 0.000 2.144 320 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 320 D C 2.026 178.402 176.300 0.126 0.000 0.984 320 D CA 1.769 55.840 54.000 0.118 0.000 0.834 320 D CB -0.593 40.256 40.800 0.082 0.000 0.955 320 D HN 0.406 nan 8.370 nan 0.000 0.465 321 T N 1.129 115.734 114.554 0.085 0.000 2.701 321 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 321 T C 1.882 176.615 174.700 0.056 0.000 1.040 321 T CA 0.423 62.559 62.100 0.059 0.000 1.147 321 T CB -0.186 68.710 68.868 0.047 0.000 0.865 321 T HN -0.002 nan 8.240 nan 0.000 0.426 322 L N 0.356 121.624 121.223 0.076 0.000 2.079 322 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 322 L C 2.022 178.940 176.870 0.080 0.000 1.081 322 L CA 1.387 56.268 54.840 0.069 0.000 0.752 322 L CB -1.143 40.971 42.059 0.091 0.000 0.896 322 L HN 0.532 nan 8.230 nan 0.000 0.433 323 W N 0.112 121.371 121.300 -0.068 0.000 2.436 323 W HA -0.097 4.563 4.660 -0.000 0.000 0.284 323 W C 1.978 178.468 176.519 -0.048 0.000 1.225 323 W CA 1.037 58.331 57.345 -0.084 0.000 1.271 323 W CB -0.102 29.322 29.460 -0.060 0.000 1.114 323 W HN 0.277 nan 8.180 nan 0.000 0.559 324 G N 1.220 109.976 108.800 -0.073 0.000 2.422 324 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 324 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 324 G C 1.485 176.263 174.900 -0.202 0.000 1.146 324 G CA 1.202 46.212 45.100 -0.150 0.000 0.769 324 G HN 0.272 nan 8.290 nan 0.000 0.547 325 I N -0.068 120.415 120.570 -0.146 0.000 2.193 325 I HA -0.158 4.012 4.170 -0.000 0.000 0.240 325 I C 2.985 178.986 176.117 -0.192 0.000 1.084 325 I CA 1.042 62.264 61.300 -0.130 0.000 1.365 325 I CB -0.325 37.632 38.000 -0.072 0.000 1.064 325 I HN 0.179 nan 8.210 nan 0.000 0.410 326 Q N 1.007 120.652 119.800 -0.258 0.000 2.181 326 Q HA -0.255 4.084 4.340 -0.000 0.000 0.205 326 Q C 1.970 177.746 176.000 -0.373 0.000 0.980 326 Q CA 1.846 57.474 55.803 -0.291 0.000 0.862 326 Q CB -0.146 28.317 28.738 -0.458 0.000 0.905 326 Q HN 0.544 nan 8.270 nan 0.000 0.429 327 K N -0.122 119.888 120.400 -0.650 0.000 2.459 327 K HA -0.038 4.282 4.320 -0.000 0.000 0.193 327 K C 0.950 177.408 176.600 -0.237 0.000 1.030 327 K CA 0.875 56.825 56.287 -0.560 0.000 1.026 327 K CB 0.315 32.345 32.500 -0.783 0.000 0.809 327 K HN 0.115 nan 8.250 nan 0.000 0.504 328 E N 0.494 120.581 120.200 -0.189 0.000 2.474 328 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 328 E C -0.562 175.997 176.600 -0.069 0.000 1.039 328 E CA -0.334 56.002 56.400 -0.106 0.000 0.881 328 E CB 0.314 29.954 29.700 -0.101 0.000 0.970 328 E HN 0.120 nan 8.360 nan 0.000 0.486 329 L N 1.473 122.664 121.223 -0.052 0.000 2.395 329 L HA 0.122 4.462 4.340 -0.000 0.000 0.269 329 L C 0.278 177.132 176.870 -0.027 0.000 1.133 329 L CA 0.446 55.244 54.840 -0.071 0.000 0.812 329 L CB 0.850 42.838 42.059 -0.119 0.000 1.125 329 L HN -0.021 nan 8.230 nan 0.000 0.452 330 Q N 2.313 122.050 119.800 -0.105 0.000 2.340 330 Q HA 0.348 4.688 4.340 -0.000 0.000 0.259 330 Q C -1.138 174.798 176.000 -0.107 0.000 0.964 330 Q CA -0.343 55.438 55.803 -0.037 0.000 0.900 330 Q CB 0.597 29.312 28.738 -0.038 0.000 1.228 330 Q HN 0.441 nan 8.270 nan 0.000 0.449 331 F N 0.000 119.951 119.950 0.002 0.000 2.286 331 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 331 F CA 0.000 58.001 58.000 0.001 0.000 1.383 331 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574