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 2dsb_1_B DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHANAKPFE DATA SEQUENCE VPFLKF 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.696 176.600 0.160 0.000 0.988 14 K CA 0.000 56.346 56.287 0.099 0.000 0.838 14 K CB 0.000 32.540 32.500 0.067 0.000 1.064 15 Q N 0.586 120.459 119.800 0.123 0.000 2.260 15 Q HA 0.380 4.720 4.340 0.000 0.000 0.242 15 Q C -0.970 175.147 176.000 0.196 0.000 0.932 15 Q CA -0.353 55.515 55.803 0.108 0.000 0.891 15 Q CB 0.964 29.736 28.738 0.056 0.000 1.222 15 Q HN 0.221 nan 8.270 nan 0.000 0.453 16 Y N -2.224 118.119 120.300 0.071 0.000 2.713 16 Y HA 0.497 5.048 4.550 0.001 0.000 0.335 16 Y C -1.474 174.481 175.900 0.093 0.000 1.222 16 Y CA -1.506 56.625 58.100 0.052 0.000 1.061 16 Y CB 0.745 39.225 38.460 0.033 0.000 1.314 16 Y HN 0.339 nan 8.280 nan 0.000 0.453 17 I N 3.238 123.946 120.570 0.229 0.000 2.371 17 I HA 0.223 4.393 4.170 0.000 0.000 0.290 17 I C 0.696 176.949 176.117 0.227 0.000 1.028 17 I CA -0.145 61.249 61.300 0.156 0.000 1.345 17 I CB 0.997 39.066 38.000 0.116 0.000 1.407 17 I HN 0.863 nan 8.210 nan 0.000 0.501 18 I N 3.873 124.511 120.570 0.113 0.000 2.385 18 I HA -0.068 4.102 4.170 0.000 0.000 0.244 18 I C 0.903 177.087 176.117 0.113 0.000 1.089 18 I CA 0.817 62.201 61.300 0.140 0.000 1.410 18 I CB 0.208 38.232 38.000 0.039 0.000 1.117 18 I HN 0.732 nan 8.210 nan 0.000 0.429 19 S N -0.459 115.293 115.700 0.086 0.000 2.596 19 S HA 0.515 4.985 4.470 0.000 0.000 0.270 19 S C -0.832 173.814 174.600 0.076 0.000 1.155 19 S CA -0.775 57.469 58.200 0.073 0.000 0.827 19 S CB 2.594 65.828 63.200 0.056 0.000 1.130 19 S HN 0.164 nan 8.310 nan 0.000 0.467 20 E N 0.321 120.560 120.200 0.064 0.000 2.502 20 E HA 0.251 4.601 4.350 0.000 0.000 0.261 20 E C -1.523 175.108 176.600 0.052 0.000 0.974 20 E CA -0.051 56.388 56.400 0.064 0.000 0.795 20 E CB 1.189 30.924 29.700 0.059 0.000 1.385 20 E HN 0.653 nan 8.360 nan 0.000 0.400 21 E N 4.671 124.902 120.200 0.052 0.000 2.174 21 E HA 0.139 4.489 4.350 0.000 0.000 0.282 21 E C -0.499 176.124 176.600 0.039 0.000 0.992 21 E CA -0.701 55.723 56.400 0.040 0.000 0.803 21 E CB 0.964 30.685 29.700 0.035 0.000 1.090 21 E HN 0.421 nan 8.360 nan 0.000 0.396 22 L N 7.528 128.769 121.223 0.031 0.000 2.597 22 L HA 0.017 4.357 4.340 0.000 0.000 0.271 22 L C 0.822 177.707 176.870 0.024 0.000 1.157 22 L CA 0.653 55.509 54.840 0.028 0.000 0.928 22 L CB -0.035 42.036 42.059 0.020 0.000 1.216 22 L HN 0.874 nan 8.230 nan 0.000 0.481 23 I N 3.188 123.774 120.570 0.028 0.000 2.133 23 I HA -0.128 4.042 4.170 0.000 0.000 0.238 23 I C 1.006 177.133 176.117 0.016 0.000 1.074 23 I CA 0.903 62.217 61.300 0.022 0.000 1.342 23 I CB 0.020 38.035 38.000 0.025 0.000 1.053 23 I HN 0.708 nan 8.210 nan 0.000 0.404 24 S N -0.628 115.082 115.700 0.017 0.000 2.537 24 S HA 0.328 4.798 4.470 0.000 0.000 0.271 24 S C -1.239 173.368 174.600 0.011 0.000 1.148 24 S CA -0.736 57.470 58.200 0.011 0.000 0.868 24 S CB 1.681 64.887 63.200 0.010 0.000 1.115 24 S HN 0.249 nan 8.310 nan 0.000 0.461 25 E N 1.673 121.874 120.200 0.002 0.000 2.277 25 E HA 0.716 5.066 4.350 0.000 0.000 0.266 25 E C -0.164 176.426 176.600 -0.017 0.000 0.901 25 E CA -0.813 55.584 56.400 -0.004 0.000 0.782 25 E CB 1.802 31.494 29.700 -0.013 0.000 1.228 25 E HN 0.747 nan 8.360 nan 0.000 0.424 26 G N 1.551 110.339 108.800 -0.021 0.000 3.108 26 G HA2 0.154 4.114 3.960 0.000 0.000 0.268 26 G HA3 0.154 4.114 3.960 0.000 0.000 0.268 26 G C 0.087 174.913 174.900 -0.123 0.000 1.361 26 G CA -0.368 44.706 45.100 -0.043 0.000 1.047 26 G HN 0.593 nan 8.290 nan 0.000 0.540 27 K N -1.401 118.853 120.400 -0.243 0.000 2.103 27 K HA 0.010 4.330 4.320 0.000 0.000 0.204 27 K C 1.453 177.662 176.600 -0.652 0.000 1.052 27 K CA 1.367 57.316 56.287 -0.563 0.000 0.945 27 K CB -0.069 31.917 32.500 -0.856 0.000 0.722 27 K HN 0.637 nan 8.250 nan 0.000 0.443 28 W N -0.103 121.203 121.300 0.010 0.000 2.901 28 W HA 0.251 4.912 4.660 0.000 0.000 0.281 28 W C -0.302 176.223 176.519 0.010 0.000 1.167 28 W CA -0.806 56.545 57.345 0.010 0.000 1.506 28 W CB 0.889 30.355 29.460 0.010 0.000 0.985 28 W HN -0.289 nan 8.180 nan 0.000 0.590 29 V N 1.516 121.546 119.914 0.193 0.000 2.962 29 V HA 0.506 4.627 4.120 0.000 0.000 0.313 29 V C -0.356 175.780 176.094 0.070 0.000 1.099 29 V CA -1.406 60.969 62.300 0.126 0.000 0.971 29 V CB 2.025 33.921 31.823 0.121 0.000 1.028 29 V HN -0.037 nan 8.190 nan 0.000 0.430 30 K N 2.303 122.738 120.400 0.059 0.000 2.502 30 K HA 0.866 5.186 4.320 0.000 0.000 0.257 30 K C -1.862 174.765 176.600 0.046 0.000 0.938 30 K CA -0.837 55.475 56.287 0.042 0.000 0.819 30 K CB 2.821 35.340 32.500 0.032 0.000 1.333 30 K HN 0.491 nan 8.250 nan 0.000 0.434 31 L N 1.325 122.573 121.223 0.041 0.000 2.346 31 L HA 0.541 4.881 4.340 0.000 0.000 0.274 31 L C -1.250 175.648 176.870 0.047 0.000 1.007 31 L CA 0.221 55.089 54.840 0.047 0.000 0.818 31 L CB 1.611 43.693 42.059 0.038 0.000 1.284 31 L HN 0.943 nan 8.230 nan 0.000 0.424 32 E N 2.642 122.879 120.200 0.062 0.000 2.392 32 E HA 0.314 4.664 4.350 0.000 0.000 0.279 32 E C -1.694 174.957 176.600 0.086 0.000 0.964 32 E CA -1.071 55.367 56.400 0.063 0.000 0.777 32 E CB 1.504 31.239 29.700 0.057 0.000 1.249 32 E HN 0.501 nan 8.360 nan 0.000 0.449 33 K N 1.561 122.007 120.400 0.077 0.000 2.285 33 K HA 0.227 4.547 4.320 0.000 0.000 0.286 33 K C -1.058 175.614 176.600 0.119 0.000 1.072 33 K CA -0.042 56.302 56.287 0.095 0.000 0.913 33 K CB 0.982 33.522 32.500 0.065 0.000 1.067 33 K HN 0.518 nan 8.250 nan 0.000 0.479 34 T N 3.181 117.844 114.554 0.181 0.000 2.771 34 T HA 0.233 4.584 4.350 0.000 0.000 0.281 34 T C -0.705 174.149 174.700 0.258 0.000 0.982 34 T CA -0.509 61.708 62.100 0.196 0.000 0.978 34 T CB 1.391 70.374 68.868 0.192 0.000 0.930 34 T HN 0.474 nan 8.240 nan 0.000 0.447 35 T N 4.388 119.052 114.554 0.182 0.000 2.779 35 T HA 0.628 4.979 4.350 0.000 0.000 0.280 35 T C -0.773 174.003 174.700 0.128 0.000 0.987 35 T CA -0.720 61.453 62.100 0.121 0.000 0.966 35 T CB 0.386 69.276 68.868 0.036 0.000 0.933 35 T HN 0.641 nan 8.240 nan 0.000 0.442 36 Y N 0.460 120.734 120.300 -0.045 0.000 2.669 36 Y HA 0.839 5.389 4.550 0.000 0.000 0.335 36 Y C -0.883 174.884 175.900 -0.222 0.000 1.116 36 Y CA -1.931 56.081 58.100 -0.147 0.000 1.081 36 Y CB 1.279 39.663 38.460 -0.127 0.000 1.297 36 Y HN 0.271 nan 8.280 nan 0.000 0.484 37 M N 2.971 122.346 119.600 -0.376 0.000 2.238 37 M HA 0.240 4.720 4.480 0.000 0.000 0.350 37 M C -1.219 174.982 176.300 -0.164 0.000 1.138 37 M CA -0.708 54.332 55.300 -0.433 0.000 1.040 37 M CB 0.976 33.089 32.600 -0.810 0.000 1.639 37 M HN 1.015 nan 8.290 nan 0.000 0.451 38 D N 4.332 124.656 120.400 -0.128 0.000 2.432 38 D HA 0.443 5.084 4.640 0.000 0.000 0.258 38 D C -2.206 174.101 176.300 0.012 0.000 1.146 38 D CA -1.354 52.655 54.000 0.015 0.000 1.015 38 D CB 0.219 41.031 40.800 0.020 0.000 1.107 38 D HN 0.234 nan 8.370 nan 0.000 0.529 39 P HA -0.169 nan 4.420 nan 0.000 0.215 39 P C 1.403 178.720 177.300 0.028 0.000 1.157 39 P CA 2.562 65.684 63.100 0.037 0.000 0.868 39 P CB -0.256 31.466 31.700 0.038 0.000 0.788 40 T N -4.417 110.149 114.554 0.020 0.000 2.643 40 T HA 0.036 4.386 4.350 0.000 0.000 0.264 40 T C 1.754 176.460 174.700 0.010 0.000 1.045 40 T CA 1.847 63.956 62.100 0.014 0.000 1.155 40 T CB -1.039 67.835 68.868 0.010 0.000 0.863 40 T HN 0.254 nan 8.240 nan 0.000 0.420 41 G N 0.339 109.137 108.800 -0.004 0.000 3.827 41 G HA2 0.049 4.009 3.960 0.000 0.000 0.218 41 G HA3 0.049 4.009 3.960 0.000 0.000 0.218 41 G C 0.069 174.947 174.900 -0.036 0.000 0.892 41 G CA -0.047 45.048 45.100 -0.009 0.000 0.857 41 G HN 0.691 nan 8.290 nan 0.000 0.508 42 K N 1.066 121.439 120.400 -0.045 0.000 2.187 42 K HA 0.503 4.824 4.320 0.000 0.000 0.247 42 K C -0.397 176.127 176.600 -0.128 0.000 1.019 42 K CA 0.447 56.693 56.287 -0.067 0.000 0.893 42 K CB 0.356 32.824 32.500 -0.053 0.000 1.025 42 K HN 0.093 nan 8.250 nan 0.000 0.500 43 T N 2.797 117.265 114.554 -0.144 0.000 2.855 43 T HA 0.488 4.838 4.350 0.000 0.000 0.281 43 T C -0.601 173.940 174.700 -0.266 0.000 1.007 43 T CA -0.871 61.093 62.100 -0.226 0.000 1.009 43 T CB 1.180 69.953 68.868 -0.158 0.000 0.983 43 T HN 0.514 nan 8.240 nan 0.000 0.455 44 R N 0.716 120.931 120.500 -0.474 0.000 2.855 44 R HA 0.755 5.095 4.340 0.000 0.000 0.266 44 R C -0.601 175.511 176.300 -0.313 0.000 1.034 44 R CA -1.001 54.865 56.100 -0.390 0.000 0.944 44 R CB 1.670 31.734 30.300 -0.393 0.000 1.219 44 R HN 0.786 nan 8.270 nan 0.000 0.474 45 T N -2.765 111.794 114.554 0.008 0.000 2.940 45 T HA 0.647 4.998 4.350 0.000 0.000 0.288 45 T C -0.803 174.158 174.700 0.435 0.000 1.045 45 T CA -0.769 61.442 62.100 0.184 0.000 1.018 45 T CB 2.420 71.338 68.868 0.083 0.000 1.151 45 T HN 0.581 nan 8.240 nan 0.000 0.529 46 W N 0.345 121.749 121.300 0.174 0.000 3.363 46 W HA 0.390 5.050 4.660 0.000 0.000 0.306 46 W C -1.788 174.770 176.519 0.063 0.000 1.253 46 W CA -0.628 56.792 57.345 0.125 0.000 1.195 46 W CB 1.827 31.355 29.460 0.112 0.000 1.366 46 W HN 0.908 nan 8.180 nan 0.000 0.551 47 E N 2.482 122.698 120.200 0.027 0.000 2.146 47 E HA 0.430 4.781 4.350 0.000 0.000 0.282 47 E C -0.556 176.218 176.600 0.290 0.000 0.989 47 E CA -0.051 56.411 56.400 0.104 0.000 0.799 47 E CB 1.698 31.374 29.700 -0.040 0.000 1.088 47 E HN 0.142 nan 8.360 nan 0.000 0.397 48 S N 1.493 117.340 115.700 0.246 0.000 2.566 48 S HA 0.535 5.005 4.470 0.000 0.000 0.298 48 S C -0.643 174.028 174.600 0.118 0.000 1.083 48 S CA -0.802 57.524 58.200 0.210 0.000 0.978 48 S CB 1.848 65.145 63.200 0.162 0.000 1.073 48 S HN 0.210 nan 8.310 nan 0.000 0.491 49 V N 2.321 122.293 119.914 0.096 0.000 2.555 49 V HA 0.586 4.706 4.120 0.000 0.000 0.302 49 V C -0.357 175.769 176.094 0.054 0.000 1.038 49 V CA -0.609 61.732 62.300 0.069 0.000 0.887 49 V CB 1.657 33.518 31.823 0.064 0.000 0.991 49 V HN 0.783 nan 8.190 nan 0.000 0.434 50 K N 3.092 123.523 120.400 0.051 0.000 2.508 50 K HA 0.653 4.973 4.320 0.000 0.000 0.260 50 K C -1.041 175.592 176.600 0.056 0.000 0.949 50 K CA -1.012 55.302 56.287 0.044 0.000 0.834 50 K CB 3.057 35.580 32.500 0.039 0.000 1.365 50 K HN 0.520 nan 8.250 nan 0.000 0.437 51 R N 0.472 121.008 120.500 0.059 0.000 2.368 51 R HA 0.130 4.470 4.340 0.000 0.000 0.302 51 R C 1.164 177.516 176.300 0.087 0.000 1.002 51 R CA -0.210 55.941 56.100 0.085 0.000 0.929 51 R CB 1.102 31.452 30.300 0.082 0.000 1.073 51 R HN 0.823 nan 8.270 nan 0.000 0.464 52 T N -2.595 112.026 114.554 0.112 0.000 2.962 52 T HA -0.141 4.210 4.350 0.000 0.000 0.270 52 T C 1.581 176.339 174.700 0.097 0.000 1.088 52 T CA 1.592 63.741 62.100 0.083 0.000 1.127 52 T CB -0.210 68.688 68.868 0.050 0.000 0.883 52 T HN 0.709 nan 8.240 nan 0.000 0.493 53 T N -1.337 113.301 114.554 0.140 0.000 3.129 53 T HA 0.243 4.593 4.350 0.000 0.000 0.251 53 T C 0.884 175.632 174.700 0.080 0.000 1.117 53 T CA -0.502 61.676 62.100 0.130 0.000 1.034 53 T CB -0.294 68.676 68.868 0.170 0.000 0.968 53 T HN 0.273 nan 8.240 nan 0.000 0.526 54 R N 2.547 123.085 120.500 0.064 0.000 2.502 54 R HA 0.246 4.586 4.340 0.000 0.000 0.292 54 R C -0.283 176.039 176.300 0.037 0.000 0.998 54 R CA 0.225 56.351 56.100 0.043 0.000 1.056 54 R CB -0.018 30.302 30.300 0.035 0.000 0.939 54 R HN 0.336 nan 8.270 nan 0.000 0.411 55 K N 2.598 123.018 120.400 0.033 0.000 2.090 55 K HA 0.157 4.477 4.320 0.000 0.000 0.249 55 K C -0.401 176.214 176.600 0.025 0.000 0.995 55 K CA -0.721 55.584 56.287 0.030 0.000 0.914 55 K CB 0.915 33.434 32.500 0.031 0.000 1.057 55 K HN 0.594 nan 8.250 nan 0.000 0.462 56 E N 1.561 121.774 120.200 0.022 0.000 2.344 56 E HA -0.090 4.260 4.350 0.000 0.000 0.270 56 E C -0.599 176.013 176.600 0.020 0.000 1.021 56 E CA 0.434 56.845 56.400 0.018 0.000 0.887 56 E CB 0.311 30.021 29.700 0.016 0.000 0.997 56 E HN 0.439 nan 8.360 nan 0.000 0.429 57 Q N 0.956 120.767 119.800 0.019 0.000 2.468 57 Q HA -0.203 4.137 4.340 0.000 0.000 0.256 57 Q C -0.857 175.164 176.000 0.036 0.000 0.984 57 Q CA 1.124 56.941 55.803 0.023 0.000 1.110 57 Q CB -1.575 27.175 28.738 0.020 0.000 1.527 57 Q HN 0.534 nan 8.270 nan 0.000 0.535 58 T N -1.040 113.536 114.554 0.037 0.000 2.896 58 T HA 0.739 5.089 4.350 0.000 0.000 0.297 58 T C -0.384 174.340 174.700 0.040 0.000 1.108 58 T CA -0.246 61.889 62.100 0.057 0.000 1.004 58 T CB 1.879 70.777 68.868 0.050 0.000 1.159 58 T HN 0.303 nan 8.240 nan 0.000 0.499 59 A N 0.740 123.592 122.820 0.052 0.000 2.287 59 A HA 0.492 4.812 4.320 0.000 0.000 0.273 59 A C 0.720 178.309 177.584 0.008 0.000 1.091 59 A CA -0.333 51.690 52.037 -0.024 0.000 0.817 59 A CB -0.087 18.812 19.000 -0.168 0.000 1.069 59 A HN 0.935 nan 8.150 nan 0.000 0.492 60 D N -0.257 120.136 120.400 -0.012 0.000 2.097 60 D HA 0.261 4.901 4.640 0.000 0.000 0.195 60 D C 1.068 177.376 176.300 0.013 0.000 0.989 60 D CA 2.328 56.332 54.000 0.006 0.000 0.827 60 D CB 0.108 40.908 40.800 0.000 0.000 0.966 60 D HN 0.762 nan 8.370 nan 0.000 0.456 61 G N -1.451 107.354 108.800 0.009 0.000 2.664 61 G HA2 0.528 4.488 3.960 0.000 0.000 0.303 61 G HA3 0.528 4.488 3.960 0.000 0.000 0.303 61 G C -1.646 173.278 174.900 0.039 0.000 1.243 61 G CA -0.181 44.932 45.100 0.022 0.000 0.826 61 G HN 0.303 nan 8.290 nan 0.000 0.498 62 V N -3.496 116.437 119.914 0.033 0.000 3.114 62 V HA 0.966 5.086 4.120 0.000 0.000 0.308 62 V C -0.464 175.639 176.094 0.014 0.000 1.168 62 V CA -0.593 61.729 62.300 0.038 0.000 1.015 62 V CB 1.350 33.197 31.823 0.039 0.000 1.050 62 V HN 2.179 nan 8.190 nan 0.000 0.433 63 A N 2.292 125.108 122.820 -0.007 0.000 2.359 63 A HA 0.875 5.195 4.320 0.000 0.000 0.303 63 A C -0.807 176.704 177.584 -0.123 0.000 1.066 63 A CA -0.677 51.349 52.037 -0.019 0.000 0.730 63 A CB 1.781 20.793 19.000 0.020 0.000 1.211 63 A HN 1.551 nan 8.150 nan 0.000 0.439 64 V N 3.269 123.112 119.914 -0.119 0.000 2.394 64 V HA 0.366 4.486 4.120 0.000 0.000 0.282 64 V C -0.038 175.841 176.094 -0.358 0.000 1.031 64 V CA -0.196 61.990 62.300 -0.189 0.000 0.881 64 V CB 1.208 32.980 31.823 -0.084 0.000 0.982 64 V HN 0.724 nan 8.190 nan 0.000 0.451 65 I N 7.614 127.881 120.570 -0.505 0.000 2.310 65 I HA 0.291 4.461 4.170 0.000 0.000 0.287 65 I C -2.258 173.691 176.117 -0.282 0.000 1.073 65 I CA -1.638 59.282 61.300 -0.634 0.000 1.216 65 I CB 1.674 39.158 38.000 -0.860 0.000 1.415 65 I HN 0.449 nan 8.210 nan 0.000 0.480 66 P HA 0.162 nan 4.420 nan 0.000 0.284 66 P C -0.385 176.850 177.300 -0.108 0.000 1.432 66 P CA -0.261 62.770 63.100 -0.115 0.000 0.929 66 P CB 1.079 32.726 31.700 -0.087 0.000 1.158 67 V N 5.800 125.655 119.914 -0.097 0.000 2.372 67 V HA 0.049 4.170 4.120 0.000 0.000 0.261 67 V C 0.822 176.850 176.094 -0.111 0.000 1.055 67 V CA -0.584 61.676 62.300 -0.068 0.000 0.930 67 V CB 0.581 32.386 31.823 -0.030 0.000 1.031 67 V HN 0.403 nan 8.190 nan 0.000 0.479 68 L N 6.705 127.839 121.223 -0.149 0.000 2.361 68 L HA 0.347 4.687 4.340 0.000 0.000 0.278 68 L C 0.117 176.895 176.870 -0.153 0.000 1.113 68 L CA 0.651 55.362 54.840 -0.215 0.000 0.849 68 L CB 0.482 42.372 42.059 -0.283 0.000 1.155 68 L HN 0.699 nan 8.230 nan 0.000 0.452 69 Q N 5.022 124.735 119.800 -0.145 0.000 2.345 69 Q HA 0.753 5.093 4.340 0.000 0.000 0.268 69 Q C -0.951 174.955 176.000 -0.156 0.000 1.054 69 Q CA -0.887 54.843 55.803 -0.121 0.000 0.835 69 Q CB 2.477 31.174 28.738 -0.069 0.000 1.339 69 Q HN 0.550 nan 8.270 nan 0.000 0.447 70 R N -0.075 120.324 120.500 -0.169 0.000 2.668 70 R HA 0.389 4.729 4.340 0.000 0.000 0.272 70 R C -1.129 175.140 176.300 -0.050 0.000 1.019 70 R CA -0.594 55.406 56.100 -0.167 0.000 0.894 70 R CB 1.934 32.002 30.300 -0.386 0.000 1.228 70 R HN 0.575 nan 8.270 nan 0.000 0.460 71 T N 2.059 116.602 114.554 -0.019 0.000 2.930 71 T HA 0.206 4.557 4.350 0.000 0.000 0.306 71 T C 0.880 175.610 174.700 0.050 0.000 1.045 71 T CA -0.463 61.646 62.100 0.014 0.000 1.134 71 T CB 0.198 69.071 68.868 0.007 0.000 0.961 71 T HN 0.653 nan 8.240 nan 0.000 0.545 72 L N -0.418 120.834 121.223 0.048 0.000 4.137 72 L HA -0.199 4.142 4.340 0.000 0.000 0.421 72 L C 0.381 177.295 176.870 0.073 0.000 1.162 72 L CA 0.723 55.593 54.840 0.050 0.000 0.978 72 L CB -1.920 40.160 42.059 0.035 0.000 1.957 72 L HN 0.812 nan 8.230 nan 0.000 0.978 73 H N -0.317 118.722 119.070 -0.051 0.000 2.768 73 H HA 0.403 4.959 4.556 0.000 0.000 0.371 73 H C -0.422 174.835 175.328 -0.118 0.000 1.151 73 H CA -0.596 55.372 56.048 -0.133 0.000 1.165 73 H CB 1.402 31.024 29.762 -0.233 0.000 1.722 73 H HN 0.089 nan 8.280 nan 0.000 0.543 74 Y N 0.871 121.336 120.300 0.275 0.000 2.480 74 Y HA 0.266 4.816 4.550 0.000 0.000 0.338 74 Y C 0.323 176.356 175.900 0.222 0.000 1.220 74 Y CA -0.690 57.524 58.100 0.190 0.000 1.430 74 Y CB 0.198 38.709 38.460 0.085 0.000 1.311 74 Y HN 0.403 nan 8.280 nan 0.000 0.575 75 E N 1.886 122.249 120.200 0.271 0.000 2.373 75 E HA 0.389 4.739 4.350 0.000 0.000 0.263 75 E C -0.952 175.785 176.600 0.228 0.000 1.073 75 E CA -0.565 55.925 56.400 0.150 0.000 0.894 75 E CB 0.872 30.631 29.700 0.099 0.000 1.008 75 E HN 0.640 nan 8.360 nan 0.000 0.420 76 C N 1.965 121.330 119.300 0.110 0.000 2.707 76 C HA 0.500 4.960 4.460 0.000 0.000 0.313 76 C C -0.524 174.497 174.990 0.051 0.000 1.209 76 C CA -0.798 58.291 59.018 0.120 0.000 1.635 76 C CB 0.856 28.652 27.740 0.094 0.000 2.206 76 C HN 0.580 nan 8.230 nan 0.000 0.485 77 I N 2.865 123.479 120.570 0.073 0.000 2.354 77 I HA 0.317 4.487 4.170 0.000 0.000 0.292 77 I C -0.110 176.033 176.117 0.044 0.000 0.989 77 I CA -0.286 61.053 61.300 0.066 0.000 1.188 77 I CB 1.356 39.436 38.000 0.133 0.000 1.342 77 I HN 0.325 nan 8.210 nan 0.000 0.457 78 V N 7.710 127.628 119.914 0.006 0.000 2.408 78 V HA 0.377 4.498 4.120 0.000 0.000 0.267 78 V C 0.423 176.566 176.094 0.082 0.000 1.047 78 V CA -0.295 62.014 62.300 0.015 0.000 0.937 78 V CB 1.060 32.841 31.823 -0.070 0.000 0.999 78 V HN 0.474 nan 8.190 nan 0.000 0.472 79 L N 5.249 126.520 121.223 0.079 0.000 2.279 79 L HA 0.859 5.200 4.340 0.000 0.000 0.262 79 L C -0.420 176.496 176.870 0.076 0.000 1.019 79 L CA -1.089 53.794 54.840 0.072 0.000 0.823 79 L CB 2.345 44.411 42.059 0.011 0.000 1.358 79 L HN 0.559 nan 8.230 nan 0.000 0.432 80 V N -1.023 118.931 119.914 0.067 0.000 2.876 80 V HA 0.625 4.746 4.120 0.000 0.000 0.312 80 V C -1.000 175.139 176.094 0.075 0.000 1.085 80 V CA -0.780 61.567 62.300 0.078 0.000 0.945 80 V CB 1.803 33.675 31.823 0.082 0.000 1.017 80 V HN 0.780 nan 8.190 nan 0.000 0.428 81 K N 3.853 124.315 120.400 0.103 0.000 2.292 81 K HA 0.762 5.083 4.320 0.000 0.000 0.257 81 K C -0.853 175.870 176.600 0.205 0.000 0.940 81 K CA -0.435 55.937 56.287 0.142 0.000 0.811 81 K CB 1.917 34.500 32.500 0.139 0.000 1.120 81 K HN 1.103 nan 8.250 nan 0.000 0.428 82 Q N 3.015 122.944 119.800 0.216 0.000 2.575 82 Q HA 0.295 4.636 4.340 0.000 0.000 0.290 82 Q C -1.500 174.536 176.000 0.061 0.000 0.963 82 Q CA -0.992 54.938 55.803 0.212 0.000 0.783 82 Q CB 0.894 29.716 28.738 0.141 0.000 1.467 82 Q HN 0.481 nan 8.270 nan 0.000 0.402 83 F N 1.710 121.499 119.950 -0.268 0.000 2.456 83 F HA 0.415 4.942 4.527 0.000 0.000 0.358 83 F C -0.479 175.186 175.800 -0.225 0.000 1.095 83 F CA -0.193 57.471 58.000 -0.560 0.000 1.216 83 F CB 0.767 39.378 39.000 -0.648 0.000 1.125 83 F HN 0.391 nan 8.300 nan 0.000 0.549 84 R N 7.527 127.490 120.500 -0.896 0.000 2.371 84 R HA 0.245 4.585 4.340 0.000 0.000 0.312 84 R C -2.108 173.783 176.300 -0.680 0.000 0.980 84 R CA -2.051 53.720 56.100 -0.548 0.000 0.867 84 R CB 1.085 31.192 30.300 -0.322 0.000 1.163 84 R HN 0.393 nan 8.270 nan 0.000 0.492 85 P HA -0.132 nan 4.420 nan 0.000 0.216 85 P C -1.271 175.940 177.300 -0.149 0.000 1.157 85 P CA 1.423 64.417 63.100 -0.178 0.000 0.880 85 P CB -0.240 31.461 31.700 0.001 0.000 0.791 86 P HA -0.043 nan 4.420 nan 0.000 0.221 86 P C 1.412 178.649 177.300 -0.106 0.000 1.150 86 P CA 1.301 64.351 63.100 -0.083 0.000 0.800 86 P CB -0.369 31.294 31.700 -0.062 0.000 0.787 87 M N -2.740 116.751 119.600 -0.181 0.000 2.501 87 M HA 0.238 4.719 4.480 0.000 0.000 0.261 87 M C 1.419 177.609 176.300 -0.184 0.000 1.129 87 M CA 1.099 56.297 55.300 -0.171 0.000 1.126 87 M CB -1.267 31.216 32.600 -0.195 0.000 1.359 87 M HN 0.115 nan 8.290 nan 0.000 0.471 88 G N 1.038 109.670 108.800 -0.281 0.000 2.168 88 G HA2 -0.168 3.792 3.960 0.000 0.000 0.257 88 G HA3 -0.168 3.792 3.960 0.000 0.000 0.257 88 G C 0.420 175.222 174.900 -0.163 0.000 0.997 88 G CA 0.368 45.371 45.100 -0.161 0.000 0.708 88 G HN 0.775 nan 8.290 nan 0.000 0.520 89 G N -2.115 106.409 108.800 -0.461 0.000 2.606 89 G HA2 0.605 4.565 3.960 0.000 0.000 0.300 89 G HA3 0.605 4.565 3.960 0.000 0.000 0.300 89 G C -1.016 173.692 174.900 -0.319 0.000 1.360 89 G CA -0.899 44.097 45.100 -0.174 0.000 0.783 89 G HN 0.360 nan 8.290 nan 0.000 0.484 90 Y N -0.754 119.562 120.300 0.026 0.000 2.309 90 Y HA 0.528 5.079 4.550 0.000 0.000 0.327 90 Y C 0.834 176.729 175.900 -0.008 0.000 1.172 90 Y CA -0.171 57.957 58.100 0.046 0.000 1.280 90 Y CB 1.286 39.821 38.460 0.124 0.000 1.234 90 Y HN 0.472 nan 8.280 nan 0.000 0.512 91 C N 4.091 123.459 119.300 0.113 0.000 2.634 91 C HA 0.523 4.983 4.460 0.000 0.000 0.313 91 C C -0.554 174.473 174.990 0.063 0.000 1.198 91 C CA -1.101 57.949 59.018 0.053 0.000 1.605 91 C CB 1.237 28.968 27.740 -0.015 0.000 2.196 91 C HN 0.528 nan 8.230 nan 0.000 0.486 92 I N 2.977 123.566 120.570 0.030 0.000 2.315 92 I HA 0.433 4.603 4.170 0.000 0.000 0.291 92 I C 0.217 176.307 176.117 -0.045 0.000 1.006 92 I CA 0.389 61.693 61.300 0.007 0.000 1.265 92 I CB 0.618 38.615 38.000 -0.006 0.000 1.387 92 I HN 0.809 nan 8.210 nan 0.000 0.475 93 E N 4.921 125.096 120.200 -0.042 0.000 2.416 93 E HA 0.455 4.805 4.350 0.000 0.000 0.273 93 E C -1.192 175.382 176.600 -0.044 0.000 0.935 93 E CA -0.745 55.609 56.400 -0.077 0.000 0.784 93 E CB 2.128 31.826 29.700 -0.004 0.000 1.301 93 E HN 0.211 nan 8.360 nan 0.000 0.454 94 F N 1.550 121.494 119.950 -0.010 0.000 2.471 94 F HA 0.196 4.723 4.527 0.000 0.000 0.353 94 F C -1.776 174.013 175.800 -0.018 0.000 1.113 94 F CA -1.801 56.179 58.000 -0.033 0.000 1.262 94 F CB 0.488 39.452 39.000 -0.061 0.000 1.146 94 F HN 0.099 nan 8.300 nan 0.000 0.578 95 P HA 0.116 nan 4.420 nan 0.000 0.265 95 P C -0.947 176.400 177.300 0.079 0.000 1.193 95 P CA 0.370 63.532 63.100 0.103 0.000 0.765 95 P CB 0.737 32.485 31.700 0.080 0.000 0.823 96 A N 2.405 125.256 122.820 0.052 0.000 2.533 96 A HA 0.961 5.281 4.320 0.000 0.000 0.293 96 A C -0.493 177.095 177.584 0.008 0.000 1.228 96 A CA -0.168 51.888 52.037 0.033 0.000 0.689 96 A CB 1.565 20.592 19.000 0.046 0.000 1.303 96 A HN 0.687 nan 8.150 nan 0.000 0.444 97 G N -1.292 107.508 108.800 -0.001 0.000 2.340 97 G HA2 0.529 4.489 3.960 0.000 0.000 0.300 97 G HA3 0.529 4.489 3.960 0.000 0.000 0.300 97 G C -1.272 173.620 174.900 -0.014 0.000 1.488 97 G CA -0.756 44.333 45.100 -0.019 0.000 0.878 97 G HN 0.870 nan 8.290 nan 0.000 0.618 98 L N 0.344 121.552 121.223 -0.026 0.000 2.464 98 L HA 0.436 4.776 4.340 0.000 0.000 0.264 98 L C 0.681 177.550 176.870 -0.002 0.000 1.199 98 L CA -0.587 54.245 54.840 -0.013 0.000 0.818 98 L CB 0.727 42.772 42.059 -0.022 0.000 1.102 98 L HN 0.377 nan 8.230 nan 0.000 0.473 99 I N 1.583 122.161 120.570 0.013 0.000 2.379 99 I HA 0.044 4.214 4.170 0.000 0.000 0.290 99 I C -0.012 176.113 176.117 0.014 0.000 1.063 99 I CA -0.363 60.947 61.300 0.018 0.000 1.351 99 I CB 0.433 38.454 38.000 0.035 0.000 1.410 99 I HN 0.495 nan 8.210 nan 0.000 0.505 100 D N 5.643 126.047 120.400 0.007 0.000 2.360 100 D HA 0.059 4.699 4.640 0.000 0.000 0.242 100 D C -0.112 176.196 176.300 0.013 0.000 1.184 100 D CA -0.093 53.912 54.000 0.008 0.000 0.930 100 D CB 0.657 41.458 40.800 0.001 0.000 1.161 100 D HN 0.367 nan 8.370 nan 0.000 0.447 101 D N -0.210 120.199 120.400 0.017 0.000 2.488 101 D HA 0.249 4.889 4.640 0.000 0.000 0.238 101 D C 1.243 177.549 176.300 0.010 0.000 1.138 101 D CA 0.713 54.723 54.000 0.017 0.000 0.873 101 D CB 0.622 41.434 40.800 0.020 0.000 1.183 101 D HN 0.597 nan 8.370 nan 0.000 0.458 102 G N 2.217 111.023 108.800 0.009 0.000 2.221 102 G HA2 -0.280 3.681 3.960 0.000 0.000 0.265 102 G HA3 -0.280 3.681 3.960 0.000 0.000 0.265 102 G C 0.069 174.969 174.900 0.001 0.000 1.041 102 G CA 0.073 45.175 45.100 0.004 0.000 0.807 102 G HN 0.563 nan 8.290 nan 0.000 0.502 103 E N -0.471 119.730 120.200 0.001 0.000 2.266 103 E HA 0.521 4.871 4.350 0.000 0.000 0.268 103 E C -0.299 176.297 176.600 -0.007 0.000 0.879 103 E CA -0.559 55.839 56.400 -0.003 0.000 0.762 103 E CB 1.915 31.614 29.700 -0.001 0.000 1.199 103 E HN 0.087 nan 8.360 nan 0.000 0.422 104 T N 1.890 116.433 114.554 -0.018 0.000 2.918 104 T HA 0.209 4.559 4.350 0.000 0.000 0.283 104 T C -1.819 172.855 174.700 -0.043 0.000 1.001 104 T CA -2.151 59.929 62.100 -0.033 0.000 1.041 104 T CB 0.969 69.811 68.868 -0.043 0.000 1.028 104 T HN 0.159 nan 8.240 nan 0.000 0.511 105 P HA -0.068 nan 4.420 nan 0.000 0.216 105 P C 0.957 178.209 177.300 -0.079 0.000 1.150 105 P CA 1.077 64.123 63.100 -0.089 0.000 0.843 105 P CB 0.241 31.760 31.700 -0.302 0.000 0.787 106 E N -0.543 119.601 120.200 -0.094 0.000 2.072 106 E HA -0.115 4.235 4.350 0.000 0.000 0.191 106 E C 2.145 178.718 176.600 -0.045 0.000 0.985 106 E CA 1.476 57.834 56.400 -0.070 0.000 0.801 106 E CB -1.121 28.537 29.700 -0.070 0.000 0.750 106 E HN 0.121 nan 8.360 nan 0.000 0.452 107 A N 1.005 123.802 122.820 -0.038 0.000 1.902 107 A HA -0.095 4.226 4.320 0.000 0.000 0.217 107 A C 2.372 179.944 177.584 -0.020 0.000 1.181 107 A CA 1.847 53.869 52.037 -0.025 0.000 0.623 107 A CB -0.894 18.093 19.000 -0.022 0.000 0.818 107 A HN 0.284 nan 8.150 nan 0.000 0.443 108 A N -0.055 122.754 122.820 -0.018 0.000 1.908 108 A HA 0.126 4.446 4.320 0.000 0.000 0.218 108 A C 2.508 180.085 177.584 -0.012 0.000 1.181 108 A CA 2.209 54.240 52.037 -0.010 0.000 0.627 108 A CB -1.067 17.933 19.000 -0.000 0.000 0.818 108 A HN 1.051 nan 8.150 nan 0.000 0.445 109 A N -0.010 122.800 122.820 -0.018 0.000 1.851 109 A HA -0.118 4.203 4.320 0.000 0.000 0.216 109 A C 2.188 179.762 177.584 -0.018 0.000 1.195 109 A CA 1.666 53.689 52.037 -0.023 0.000 0.622 109 A CB -0.804 18.174 19.000 -0.038 0.000 0.831 109 A HN 0.483 nan 8.150 nan 0.000 0.444 110 L N -1.081 120.131 121.223 -0.018 0.000 2.046 110 L HA -0.201 4.140 4.340 0.000 0.000 0.208 110 L C 2.835 179.704 176.870 -0.002 0.000 1.077 110 L CA 1.822 56.656 54.840 -0.009 0.000 0.747 110 L CB -0.574 41.478 42.059 -0.011 0.000 0.896 110 L HN 0.525 nan 8.230 nan 0.000 0.432 111 R N 0.625 121.121 120.500 -0.007 0.000 2.080 111 R HA -0.244 4.096 4.340 0.000 0.000 0.236 111 R C 2.229 178.526 176.300 -0.004 0.000 1.137 111 R CA 2.005 58.101 56.100 -0.007 0.000 0.943 111 R CB -0.143 30.151 30.300 -0.010 0.000 0.846 111 R HN 0.161 nan 8.270 nan 0.000 0.431 112 E N 0.458 120.655 120.200 -0.005 0.000 2.110 112 E HA -0.184 4.166 4.350 0.000 0.000 0.193 112 E C 1.844 178.451 176.600 0.012 0.000 0.988 112 E CA 1.036 57.435 56.400 -0.002 0.000 0.804 112 E CB -0.241 29.457 29.700 -0.003 0.000 0.745 112 E HN 0.315 nan 8.360 nan 0.000 0.458 113 L N 0.935 122.169 121.223 0.018 0.000 2.017 113 L HA -0.147 4.193 4.340 0.000 0.000 0.208 113 L C 2.153 179.058 176.870 0.058 0.000 1.073 113 L CA 2.128 56.994 54.840 0.044 0.000 0.745 113 L CB -0.604 41.480 42.059 0.041 0.000 0.894 113 L HN 0.201 nan 8.230 nan 0.000 0.432 114 E N -0.583 119.639 120.200 0.036 0.000 2.031 114 E HA -0.245 4.105 4.350 0.000 0.000 0.193 114 E C 2.032 178.632 176.600 0.000 0.000 0.994 114 E CA 1.480 57.892 56.400 0.020 0.000 0.800 114 E CB -0.110 29.594 29.700 0.007 0.000 0.752 114 E HN 0.629 nan 8.360 nan 0.000 0.447 115 E N 0.280 120.477 120.200 -0.005 0.000 2.070 115 E HA -0.239 4.112 4.350 0.000 0.000 0.197 115 E C 2.090 178.682 176.600 -0.014 0.000 1.004 115 E CA 1.522 57.912 56.400 -0.017 0.000 0.805 115 E CB -0.062 29.623 29.700 -0.024 0.000 0.744 115 E HN 0.354 nan 8.360 nan 0.000 0.451 116 E N -0.749 119.454 120.200 0.004 0.000 2.158 116 E HA -0.090 4.260 4.350 0.000 0.000 0.191 116 E C 2.036 178.656 176.600 0.034 0.000 0.982 116 E CA 1.534 57.944 56.400 0.017 0.000 0.823 116 E CB 0.206 29.924 29.700 0.030 0.000 0.766 116 E HN 0.319 nan 8.360 nan 0.000 0.468 117 T N -4.610 109.973 114.554 0.049 0.000 2.955 117 T HA 0.322 4.672 4.350 0.000 0.000 0.251 117 T C 1.551 176.198 174.700 -0.090 0.000 1.002 117 T CA 0.632 62.768 62.100 0.060 0.000 0.970 117 T CB 1.081 70.108 68.868 0.265 0.000 1.091 117 T HN 0.233 nan 8.240 nan 0.000 0.495 118 G N 0.573 109.331 108.800 -0.071 0.000 2.241 118 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 118 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 118 G C -0.081 174.722 174.900 -0.162 0.000 0.998 118 G CA -0.010 45.002 45.100 -0.145 0.000 0.621 118 G HN 0.605 nan 8.290 nan 0.000 0.519 119 Y N 1.567 121.862 120.300 -0.009 0.000 2.480 119 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 119 Y C 1.239 177.129 175.900 -0.017 0.000 1.220 119 Y CA 0.322 58.414 58.100 -0.014 0.000 1.430 119 Y CB 0.635 39.086 38.460 -0.014 0.000 1.311 119 Y HN -0.011 nan 8.280 nan 0.000 0.575 120 K N 2.414 122.910 120.400 0.161 0.000 2.339 120 K HA 0.575 4.895 4.320 0.000 0.000 0.264 120 K C -0.070 176.570 176.600 0.066 0.000 0.986 120 K CA -0.425 55.908 56.287 0.077 0.000 0.866 120 K CB 1.567 34.091 32.500 0.041 0.000 1.103 120 K HN 0.887 nan 8.250 nan 0.000 0.441 121 G N 1.832 110.655 108.800 0.038 0.000 2.818 121 G HA2 0.425 4.385 3.960 0.000 0.000 0.286 121 G HA3 0.425 4.385 3.960 0.000 0.000 0.286 121 G C -1.187 173.709 174.900 -0.007 0.000 1.364 121 G CA -0.492 44.613 45.100 0.008 0.000 0.938 121 G HN 0.417 nan 8.290 nan 0.000 0.490 122 D N -0.285 120.104 120.400 -0.019 0.000 2.299 122 D HA 0.352 4.992 4.640 0.000 0.000 0.243 122 D C -0.026 176.255 176.300 -0.032 0.000 0.982 122 D CA -0.354 53.632 54.000 -0.022 0.000 0.924 122 D CB 2.294 43.082 40.800 -0.020 0.000 1.238 122 D HN 0.035 nan 8.370 nan 0.000 0.484 123 I N 1.469 122.020 120.570 -0.033 0.000 2.471 123 I HA 0.119 4.289 4.170 0.000 0.000 0.286 123 I C 1.138 177.233 176.117 -0.038 0.000 1.079 123 I CA -0.023 61.253 61.300 -0.040 0.000 1.398 123 I CB 0.636 38.610 38.000 -0.042 0.000 1.403 123 I HN 0.470 nan 8.210 nan 0.000 0.530 124 A N 6.717 129.512 122.820 -0.042 0.000 1.920 124 A HA 0.165 4.485 4.320 0.000 0.000 0.209 124 A C 0.536 178.100 177.584 -0.033 0.000 1.229 124 A CA 0.435 52.451 52.037 -0.034 0.000 0.671 124 A CB 0.301 19.280 19.000 -0.035 0.000 0.886 124 A HN 0.797 nan 8.150 nan 0.000 0.461 125 E N -2.531 117.645 120.200 -0.041 0.000 2.423 125 E HA 0.510 4.860 4.350 0.000 0.000 0.280 125 E C -1.714 174.858 176.600 -0.047 0.000 1.030 125 E CA -0.946 55.431 56.400 -0.037 0.000 0.812 125 E CB 1.188 30.873 29.700 -0.025 0.000 1.313 125 E HN 0.192 nan 8.360 nan 0.000 0.456 126 C N 1.982 121.257 119.300 -0.041 0.000 2.446 126 C HA 0.591 5.051 4.460 0.000 0.000 0.329 126 C C 0.077 175.063 174.990 -0.005 0.000 1.166 126 C CA -0.010 58.981 59.018 -0.044 0.000 1.341 126 C CB 0.444 28.130 27.740 -0.089 0.000 1.970 126 C HN 0.791 nan 8.230 nan 0.000 0.452 127 S N 7.287 123.009 115.700 0.037 0.000 2.624 127 S HA 0.677 5.147 4.470 0.000 0.000 0.263 127 S C -2.309 172.414 174.600 0.204 0.000 1.287 127 S CA -0.532 57.715 58.200 0.080 0.000 0.990 127 S CB 0.831 64.067 63.200 0.060 0.000 0.950 127 S HN 0.780 nan 8.310 nan 0.000 0.561 128 P HA 0.319 nan 4.420 nan 0.000 0.279 128 P C -0.772 176.577 177.300 0.080 0.000 1.282 128 P CA -0.591 62.630 63.100 0.202 0.000 0.788 128 P CB 0.311 32.061 31.700 0.083 0.000 1.139 129 A N 0.522 123.249 122.820 -0.154 0.000 2.491 129 A HA 0.398 4.719 4.320 0.000 0.000 0.261 129 A C 0.502 177.969 177.584 -0.195 0.000 1.101 129 A CA -0.140 51.614 52.037 -0.472 0.000 0.772 129 A CB -0.940 17.811 19.000 -0.415 0.000 1.043 129 A HN 0.379 nan 8.150 nan 0.000 0.501 130 V N 0.992 120.806 119.914 -0.166 0.000 2.715 130 V HA 0.641 4.761 4.120 0.000 0.000 0.310 130 V C 0.350 176.401 176.094 -0.070 0.000 1.054 130 V CA -1.104 61.147 62.300 -0.080 0.000 0.928 130 V CB 0.527 32.328 31.823 -0.037 0.000 1.007 130 V HN 1.256 nan 8.190 nan 0.000 0.437 131 C N 4.730 124.002 119.300 -0.047 0.000 2.527 131 C HA 0.500 4.961 4.460 0.000 0.000 0.396 131 C C 1.571 176.550 174.990 -0.017 0.000 1.289 131 C CA -0.691 58.304 59.018 -0.038 0.000 2.047 131 C CB 0.256 27.971 27.740 -0.041 0.000 2.568 131 C HN 0.941 nan 8.230 nan 0.000 0.573 132 M N 1.370 120.963 119.600 -0.012 0.000 2.193 132 M HA 0.087 4.567 4.480 0.000 0.000 0.265 132 M C 0.503 176.809 176.300 0.011 0.000 1.071 132 M CA 1.532 56.835 55.300 0.005 0.000 1.140 132 M CB -0.712 31.891 32.600 0.005 0.000 1.369 132 M HN 0.919 nan 8.290 nan 0.000 0.423 133 D N -0.450 119.954 120.400 0.007 0.000 2.826 133 D HA 0.164 4.805 4.640 0.000 0.000 0.239 133 D C -2.038 174.269 176.300 0.011 0.000 1.329 133 D CA -1.022 52.989 54.000 0.017 0.000 0.854 133 D CB 0.958 41.775 40.800 0.028 0.000 1.494 133 D HN -0.032 nan 8.370 nan 0.000 0.540 134 P HA -0.129 nan 4.420 nan 0.000 0.217 134 P C 1.288 178.554 177.300 -0.057 0.000 1.148 134 P CA 1.096 64.167 63.100 -0.050 0.000 0.834 134 P CB 0.304 31.966 31.700 -0.065 0.000 0.783 135 G N -1.029 107.788 108.800 0.028 0.000 2.712 135 G HA2 -0.023 3.937 3.960 0.000 0.000 0.212 135 G HA3 -0.023 3.937 3.960 0.000 0.000 0.212 135 G C 1.342 176.429 174.900 0.312 0.000 1.142 135 G CA 0.225 45.421 45.100 0.161 0.000 0.789 135 G HN 0.315 nan 8.290 nan 0.000 0.535 136 L N 0.004 121.331 121.223 0.174 0.000 2.624 136 L HA 0.426 4.766 4.340 0.000 0.000 0.222 136 L C 0.924 177.867 176.870 0.122 0.000 1.046 136 L CA 1.113 56.057 54.840 0.174 0.000 0.872 136 L CB 0.628 42.749 42.059 0.105 0.000 1.190 136 L HN 0.196 nan 8.230 nan 0.000 0.487 137 S N -1.455 114.283 115.700 0.064 0.000 2.720 137 S HA 0.369 4.839 4.470 0.000 0.000 0.287 137 S C 0.089 174.689 174.600 -0.000 0.000 1.168 137 S CA -0.104 58.119 58.200 0.038 0.000 0.832 137 S CB 0.858 64.078 63.200 0.034 0.000 1.166 137 S HN 0.286 nan 8.310 nan 0.000 0.493 138 N N -0.737 117.961 118.700 -0.003 0.000 2.220 138 N HA 0.101 4.841 4.740 0.000 0.000 0.195 138 N C 0.031 175.528 175.510 -0.021 0.000 1.123 138 N CA -0.079 52.957 53.050 -0.023 0.000 0.874 138 N CB -1.002 37.475 38.487 -0.018 0.000 0.995 138 N HN 0.539 nan 8.380 nan 0.000 0.498 139 C N 2.360 121.655 119.300 -0.009 0.000 2.465 139 C HA 0.280 4.740 4.460 0.000 0.000 0.402 139 C C 1.105 176.077 174.990 -0.030 0.000 1.448 139 C CA 0.016 59.026 59.018 -0.012 0.000 1.589 139 C CB -1.318 26.422 27.740 -0.000 0.000 2.535 139 C HN 0.590 nan 8.230 nan 0.000 0.600 140 T N 2.011 116.537 114.554 -0.046 0.000 2.906 140 T HA 0.838 5.188 4.350 0.000 0.000 0.295 140 T C -0.694 173.948 174.700 -0.097 0.000 1.075 140 T CA -0.721 61.330 62.100 -0.083 0.000 1.005 140 T CB 1.568 70.365 68.868 -0.119 0.000 1.136 140 T HN 0.861 nan 8.240 nan 0.000 0.498 141 I N -1.948 118.543 120.570 -0.132 0.000 3.191 141 I HA 0.634 4.805 4.170 0.000 0.000 0.313 141 I C -1.379 174.615 176.117 -0.205 0.000 1.193 141 I CA -1.350 59.882 61.300 -0.113 0.000 0.968 141 I CB 2.400 40.381 38.000 -0.032 0.000 1.262 141 I HN 0.617 nan 8.210 nan 0.000 0.456 142 H N 3.048 122.105 119.070 -0.022 0.000 2.459 142 H HA 0.574 5.130 4.556 0.001 0.000 0.332 142 H C -0.916 174.381 175.328 -0.052 0.000 1.094 142 H CA -0.463 55.566 56.048 -0.032 0.000 1.224 142 H CB 2.577 32.321 29.762 -0.031 0.000 1.449 142 H HN 0.467 nan 8.280 nan 0.000 0.484 143 I N 4.083 124.685 120.570 0.053 0.000 2.304 143 I HA 0.105 4.275 4.170 0.000 0.000 0.291 143 I C -0.178 175.898 176.117 -0.068 0.000 1.018 143 I CA -0.583 60.685 61.300 -0.052 0.000 1.260 143 I CB 0.976 38.927 38.000 -0.082 0.000 1.390 143 I HN 0.099 nan 8.210 nan 0.000 0.475 144 V N 5.168 125.015 119.914 -0.111 0.000 2.384 144 V HA 0.287 4.407 4.120 0.000 0.000 0.287 144 V C 0.212 176.211 176.094 -0.160 0.000 1.020 144 V CA -0.593 61.643 62.300 -0.106 0.000 0.850 144 V CB 1.597 33.373 31.823 -0.078 0.000 0.987 144 V HN 0.657 nan 8.190 nan 0.000 0.436 145 T N 4.909 119.381 114.554 -0.136 0.000 2.729 145 T HA 0.500 4.850 4.350 0.000 0.000 0.296 145 T C -0.169 174.468 174.700 -0.104 0.000 0.928 145 T CA -0.163 61.849 62.100 -0.147 0.000 1.045 145 T CB 1.003 69.809 68.868 -0.104 0.000 0.902 145 T HN 0.385 nan 8.240 nan 0.000 0.500 146 V N 4.434 124.282 119.914 -0.111 0.000 2.540 146 V HA 0.499 4.619 4.120 0.000 0.000 0.302 146 V C 0.557 176.605 176.094 -0.077 0.000 1.035 146 V CA -1.051 61.202 62.300 -0.080 0.000 0.873 146 V CB 2.030 33.811 31.823 -0.071 0.000 0.992 146 V HN 1.040 nan 8.190 nan 0.000 0.428 147 T N 3.119 117.637 114.554 -0.060 0.000 2.882 147 T HA 0.782 5.132 4.350 0.000 0.000 0.287 147 T C -0.491 174.171 174.700 -0.063 0.000 0.992 147 T CA -0.449 61.614 62.100 -0.061 0.000 1.076 147 T CB 1.189 70.031 68.868 -0.043 0.000 0.961 147 T HN 0.388 nan 8.240 nan 0.000 0.490 148 I N 2.896 123.412 120.570 -0.090 0.000 2.410 148 I HA 0.271 4.441 4.170 0.000 0.000 0.286 148 I C 0.127 176.198 176.117 -0.076 0.000 1.009 148 I CA -0.955 60.293 61.300 -0.086 0.000 1.111 148 I CB 1.507 39.391 38.000 -0.193 0.000 1.262 148 I HN 0.633 nan 8.210 nan 0.000 0.443 149 N N 4.868 123.547 118.700 -0.035 0.000 2.406 149 N HA 0.068 4.808 4.740 0.000 0.000 0.265 149 N C 1.003 176.498 175.510 -0.026 0.000 1.203 149 N CA 0.216 53.246 53.050 -0.034 0.000 0.945 149 N CB 1.551 40.028 38.487 -0.017 0.000 1.165 149 N HN 0.880 nan 8.380 nan 0.000 0.485 150 G N 2.403 111.165 108.800 -0.063 0.000 2.650 150 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 150 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 150 G C 0.904 175.776 174.900 -0.045 0.000 1.136 150 G CA 0.104 45.171 45.100 -0.055 0.000 0.789 150 G HN 0.541 nan 8.290 nan 0.000 0.536 151 D N 0.528 120.900 120.400 -0.046 0.000 2.194 151 D HA -0.030 4.610 4.640 0.000 0.000 0.204 151 D C 0.718 177.009 176.300 -0.014 0.000 0.964 151 D CA 0.233 54.214 54.000 -0.032 0.000 0.846 151 D CB 0.014 40.797 40.800 -0.029 0.000 0.962 151 D HN 0.202 nan 8.370 nan 0.000 0.490 152 D N 0.570 120.966 120.400 -0.007 0.000 2.458 152 D HA 0.067 4.707 4.640 0.000 0.000 0.243 152 D C 1.128 177.431 176.300 0.006 0.000 1.146 152 D CA -0.035 53.965 54.000 0.001 0.000 0.877 152 D CB 1.503 42.306 40.800 0.005 0.000 1.176 152 D HN -0.037 nan 8.370 nan 0.000 0.461 153 A N 4.319 127.140 122.820 0.002 0.000 1.948 153 A HA -0.223 4.097 4.320 0.000 0.000 0.220 153 A C 1.931 179.515 177.584 -0.000 0.000 1.177 153 A CA 1.686 53.723 52.037 0.000 0.000 0.636 153 A CB -0.408 18.590 19.000 -0.003 0.000 0.815 153 A HN 0.817 nan 8.150 nan 0.000 0.449 154 E N -0.360 119.841 120.200 0.002 0.000 2.265 154 E HA -0.169 4.181 4.350 0.000 0.000 0.196 154 E C 0.919 177.519 176.600 0.000 0.000 0.996 154 E CA 1.102 57.501 56.400 -0.002 0.000 0.832 154 E CB -0.018 29.683 29.700 0.002 0.000 0.756 154 E HN 0.587 nan 8.360 nan 0.000 0.491 155 N N -0.841 117.876 118.700 0.028 0.000 2.236 155 N HA 0.092 4.832 4.740 0.000 0.000 0.196 155 N C 0.945 176.491 175.510 0.060 0.000 1.114 155 N CA 0.574 53.669 53.050 0.076 0.000 0.859 155 N CB 0.747 39.333 38.487 0.166 0.000 0.982 155 N HN 0.105 nan 8.380 nan 0.000 0.493 156 A N 0.418 123.249 122.820 0.019 0.000 2.015 156 A HA 0.034 4.355 4.320 0.000 0.000 0.219 156 A C 1.096 178.674 177.584 -0.011 0.000 1.163 156 A CA 1.185 53.229 52.037 0.011 0.000 0.646 156 A CB 0.096 19.097 19.000 0.002 0.000 0.806 156 A HN 0.052 nan 8.150 nan 0.000 0.448 157 R N -0.049 120.425 120.500 -0.043 0.000 2.721 157 R HA 0.294 4.634 4.340 0.000 0.000 0.272 157 R C -3.038 173.183 176.300 -0.131 0.000 1.721 157 R CA -1.929 54.128 56.100 -0.071 0.000 1.325 157 R CB 1.326 31.598 30.300 -0.046 0.000 1.271 157 R HN 0.189 nan 8.270 nan 0.000 0.556 158 P HA 0.163 nan 4.420 nan 0.000 0.271 158 P C -1.026 176.137 177.300 -0.229 0.000 1.218 158 P CA -0.362 62.515 63.100 -0.371 0.000 0.780 158 P CB 1.184 32.364 31.700 -0.866 0.000 0.901 159 K N 3.243 123.537 120.400 -0.177 0.000 2.664 159 K HA 0.349 4.669 4.320 0.000 0.000 0.234 159 K C -2.400 174.148 176.600 -0.088 0.000 0.980 159 K CA -2.082 54.140 56.287 -0.108 0.000 0.996 159 K CB 1.430 33.886 32.500 -0.074 0.000 1.190 159 K HN 0.361 nan 8.250 nan 0.000 0.479 160 P HA 0.053 nan 4.420 nan 0.000 0.269 160 P C -0.991 176.286 177.300 -0.039 0.000 1.209 160 P CA -0.396 62.674 63.100 -0.050 0.000 0.776 160 P CB 0.866 32.546 31.700 -0.033 0.000 0.876 161 K N 2.717 123.096 120.400 -0.036 0.000 2.682 161 K HA 0.316 4.636 4.320 0.000 0.000 0.189 161 K C -2.081 174.491 176.600 -0.047 0.000 1.062 161 K CA -1.605 54.660 56.287 -0.037 0.000 0.997 161 K CB 0.270 32.750 32.500 -0.032 0.000 1.405 161 K HN 0.402 nan 8.250 nan 0.000 0.588 162 P HA 0.055 nan 4.420 nan 0.000 0.269 162 P C 0.139 177.371 177.300 -0.113 0.000 1.215 162 P CA -0.104 62.939 63.100 -0.095 0.000 0.780 162 P CB 1.200 32.833 31.700 -0.111 0.000 0.898 163 G N 0.750 109.463 108.800 -0.146 0.000 2.568 163 G HA2 0.235 4.195 3.960 0.000 0.000 0.293 163 G HA3 0.235 4.195 3.960 0.000 0.000 0.293 163 G C -0.889 173.896 174.900 -0.192 0.000 1.347 163 G CA -0.489 44.530 45.100 -0.135 0.000 1.039 163 G HN 0.525 nan 8.290 nan 0.000 0.523 164 D N -1.175 119.141 120.400 -0.140 0.000 2.401 164 D HA 0.399 5.039 4.640 0.000 0.000 0.254 164 D C 1.228 177.407 176.300 -0.202 0.000 1.192 164 D CA 1.506 55.425 54.000 -0.135 0.000 0.885 164 D CB 0.169 40.937 40.800 -0.053 0.000 1.147 164 D HN 1.012 nan 8.370 nan 0.000 0.478 165 G N 3.415 112.014 108.800 -0.335 0.000 2.147 165 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 165 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 165 G C 0.160 174.668 174.900 -0.653 0.000 1.005 165 G CA 0.191 45.081 45.100 -0.349 0.000 0.713 165 G HN 0.609 nan 8.290 nan 0.000 0.515 166 E N -0.158 119.452 120.200 -0.983 0.000 2.186 166 E HA 0.616 4.966 4.350 0.000 0.000 0.255 166 E C -0.797 175.334 176.600 -0.781 0.000 0.881 166 E CA -0.975 55.045 56.400 -0.633 0.000 0.752 166 E CB 0.429 29.936 29.700 -0.322 0.000 1.176 166 E HN 0.170 nan 8.360 nan 0.000 0.421 167 F N 3.557 123.525 119.950 0.030 0.000 2.434 167 F HA 0.422 4.949 4.527 0.000 0.000 0.355 167 F C -0.540 175.300 175.800 0.067 0.000 1.115 167 F CA -0.982 57.046 58.000 0.047 0.000 1.010 167 F CB 1.325 40.358 39.000 0.055 0.000 1.234 167 F HN 0.032 nan 8.300 nan 0.000 0.439 168 V N 2.345 122.360 119.914 0.168 0.000 2.531 168 V HA 0.346 4.466 4.120 0.000 0.000 0.301 168 V C -0.393 175.778 176.094 0.128 0.000 1.034 168 V CA -0.910 61.473 62.300 0.137 0.000 0.865 168 V CB 1.931 33.800 31.823 0.077 0.000 0.995 168 V HN 0.732 nan 8.190 nan 0.000 0.424 169 E N 3.093 123.376 120.200 0.138 0.000 2.197 169 E HA 0.566 4.916 4.350 0.000 0.000 0.281 169 E C -1.278 175.379 176.600 0.096 0.000 0.995 169 E CA -0.428 56.037 56.400 0.109 0.000 0.808 169 E CB 1.966 31.731 29.700 0.108 0.000 1.093 169 E HN 0.482 nan 8.360 nan 0.000 0.394 170 V N 5.949 125.914 119.914 0.086 0.000 2.539 170 V HA 0.391 4.511 4.120 0.000 0.000 0.292 170 V C 0.077 176.227 176.094 0.093 0.000 1.045 170 V CA -0.378 61.981 62.300 0.100 0.000 0.945 170 V CB 1.331 33.226 31.823 0.119 0.000 0.993 170 V HN 0.602 nan 8.190 nan 0.000 0.464 171 I N 3.043 123.669 120.570 0.093 0.000 2.529 171 I HA 0.266 4.436 4.170 0.000 0.000 0.284 171 I C -0.274 175.890 176.117 0.078 0.000 1.088 171 I CA -0.134 61.212 61.300 0.077 0.000 1.062 171 I CB 1.983 40.016 38.000 0.055 0.000 1.218 171 I HN 0.446 nan 8.210 nan 0.000 0.442 172 S N 7.131 122.883 115.700 0.087 0.000 2.430 172 S HA 0.584 5.054 4.470 0.000 0.000 0.289 172 S C -0.256 174.395 174.600 0.084 0.000 1.143 172 S CA -0.408 57.839 58.200 0.078 0.000 1.067 172 S CB 0.366 63.617 63.200 0.084 0.000 0.964 172 S HN 0.329 nan 8.310 nan 0.000 0.485 173 L N 5.283 126.552 121.223 0.076 0.000 2.329 173 L HA 0.468 4.808 4.340 0.000 0.000 0.279 173 L C -2.450 174.479 176.870 0.099 0.000 1.014 173 L CA -2.674 52.210 54.840 0.074 0.000 0.814 173 L CB 1.565 43.651 42.059 0.045 0.000 1.257 173 L HN 0.301 nan 8.230 nan 0.000 0.424 174 P HA -0.025 nan 4.420 nan 0.000 0.262 174 P C 0.175 177.521 177.300 0.076 0.000 1.182 174 P CA 0.115 63.276 63.100 0.101 0.000 0.761 174 P CB 0.745 32.393 31.700 -0.087 0.000 0.795 175 K N 4.782 125.255 120.400 0.122 0.000 1.985 175 K HA -0.178 4.142 4.320 0.000 0.000 0.210 175 K C 1.325 177.952 176.600 0.046 0.000 1.047 175 K CA 1.673 58.022 56.287 0.102 0.000 0.932 175 K CB -0.344 32.232 32.500 0.127 0.000 0.716 175 K HN 0.491 nan 8.250 nan 0.000 0.439 176 N N -0.063 118.654 118.700 0.028 0.000 2.609 176 N HA -0.161 4.580 4.740 0.000 0.000 0.190 176 N C 0.251 175.741 175.510 -0.034 0.000 1.157 176 N CA 0.998 54.043 53.050 -0.008 0.000 0.918 176 N CB 0.150 38.633 38.487 -0.006 0.000 0.978 176 N HN 0.226 nan 8.380 nan 0.000 0.448 177 D N -0.629 119.749 120.400 -0.037 0.000 2.539 177 D HA 0.100 4.740 4.640 0.000 0.000 0.232 177 D C 1.410 177.686 176.300 -0.040 0.000 1.256 177 D CA -0.495 53.475 54.000 -0.049 0.000 0.810 177 D CB 0.194 40.950 40.800 -0.073 0.000 1.090 177 D HN -0.036 nan 8.370 nan 0.000 0.519 178 L N 0.790 121.997 121.223 -0.027 0.000 1.976 178 L HA -0.181 4.159 4.340 0.000 0.000 0.223 178 L C 2.088 178.920 176.870 -0.063 0.000 1.081 178 L CA 1.715 56.541 54.840 -0.024 0.000 0.784 178 L CB -0.985 41.081 42.059 0.012 0.000 0.896 178 L HN 0.232 nan 8.230 nan 0.000 0.438 179 L N -0.789 120.366 121.223 -0.113 0.000 2.081 179 L HA -0.274 4.066 4.340 0.000 0.000 0.212 179 L C 2.483 179.305 176.870 -0.079 0.000 1.080 179 L CA 1.898 56.639 54.840 -0.165 0.000 0.754 179 L CB -0.637 41.284 42.059 -0.231 0.000 0.893 179 L HN 0.468 nan 8.230 nan 0.000 0.433 180 Q N -1.134 118.635 119.800 -0.052 0.000 2.172 180 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 180 Q C 2.136 178.126 176.000 -0.017 0.000 0.964 180 Q CA 1.155 56.944 55.803 -0.024 0.000 0.855 180 Q CB -0.174 28.550 28.738 -0.024 0.000 0.918 180 Q HN 0.387 nan 8.270 nan 0.000 0.444 181 R N 0.349 120.835 120.500 -0.023 0.000 2.092 181 R HA -0.039 4.301 4.340 0.000 0.000 0.231 181 R C 2.129 178.425 176.300 -0.006 0.000 1.119 181 R CA 0.947 57.038 56.100 -0.015 0.000 0.970 181 R CB -0.701 29.592 30.300 -0.011 0.000 0.864 181 R HN 0.321 nan 8.270 nan 0.000 0.440 182 L N 0.930 122.150 121.223 -0.006 0.000 2.056 182 L HA -0.142 4.198 4.340 0.000 0.000 0.207 182 L C 1.827 178.724 176.870 0.045 0.000 1.078 182 L CA 1.194 56.045 54.840 0.017 0.000 0.749 182 L CB -0.408 41.661 42.059 0.016 0.000 0.901 182 L HN 0.040 nan 8.230 nan 0.000 0.433 183 D N 0.210 120.641 120.400 0.050 0.000 2.144 183 D HA -0.137 4.503 4.640 0.000 0.000 0.200 183 D C 2.227 178.538 176.300 0.019 0.000 0.978 183 D CA 1.400 55.436 54.000 0.060 0.000 0.833 183 D CB -0.045 40.793 40.800 0.064 0.000 0.961 183 D HN 0.291 nan 8.370 nan 0.000 0.470 184 A N 1.044 123.866 122.820 0.003 0.000 1.865 184 A HA -0.169 4.151 4.320 0.000 0.000 0.217 184 A C 2.414 179.977 177.584 -0.034 0.000 1.191 184 A CA 1.100 53.127 52.037 -0.016 0.000 0.623 184 A CB -0.988 18.002 19.000 -0.017 0.000 0.826 184 A HN 0.212 nan 8.150 nan 0.000 0.444 185 L N -0.564 120.644 121.223 -0.026 0.000 2.043 185 L HA -0.229 4.111 4.340 0.000 0.000 0.212 185 L C 2.589 179.422 176.870 -0.062 0.000 1.075 185 L CA 1.472 56.288 54.840 -0.040 0.000 0.752 185 L CB -0.605 41.444 42.059 -0.016 0.000 0.891 185 L HN 0.285 nan 8.230 nan 0.000 0.432 186 V N -0.151 119.745 119.914 -0.030 0.000 2.295 186 V HA -0.300 3.821 4.120 0.000 0.000 0.246 186 V C 2.645 178.688 176.094 -0.085 0.000 1.049 186 V CA 1.911 64.194 62.300 -0.027 0.000 1.024 186 V CB -0.752 31.082 31.823 0.018 0.000 0.648 186 V HN 0.513 nan 8.190 nan 0.000 0.447 187 A N -0.511 122.263 122.820 -0.076 0.000 2.014 187 A HA -0.177 4.143 4.320 0.000 0.000 0.218 187 A C 2.152 179.588 177.584 -0.246 0.000 1.163 187 A CA 1.856 53.837 52.037 -0.094 0.000 0.652 187 A CB -0.284 18.697 19.000 -0.031 0.000 0.808 187 A HN 0.585 nan 8.150 nan 0.000 0.449 188 E N 0.053 120.102 120.200 -0.253 0.000 2.127 188 E HA -0.012 4.339 4.350 0.000 0.000 0.191 188 E C 1.690 178.036 176.600 -0.423 0.000 0.964 188 E CA 1.334 57.572 56.400 -0.270 0.000 0.832 188 E CB -0.103 29.517 29.700 -0.133 0.000 0.790 188 E HN 0.631 nan 8.360 nan 0.000 0.465 189 E N -0.919 119.066 120.200 -0.359 0.000 2.460 189 E HA 0.064 4.414 4.350 0.000 0.000 0.200 189 E C -0.405 176.090 176.600 -0.175 0.000 1.011 189 E CA 0.307 56.558 56.400 -0.247 0.000 0.912 189 E CB 0.332 29.963 29.700 -0.116 0.000 0.953 189 E HN 0.314 nan 8.360 nan 0.000 0.494 190 H N -0.329 118.747 119.070 0.010 0.000 2.886 190 H HA -0.147 4.409 4.556 0.000 0.000 0.294 190 H C 0.234 175.584 175.328 0.036 0.000 1.246 190 H CA 1.044 57.104 56.048 0.020 0.000 1.142 190 H CB -2.644 27.130 29.762 0.020 0.000 1.358 190 H HN 0.277 nan 8.280 nan 0.000 0.406 191 L N -2.228 119.049 121.223 0.091 0.000 2.492 191 L HA 0.834 5.174 4.340 0.000 0.000 0.263 191 L C 0.328 177.237 176.870 0.066 0.000 1.062 191 L CA -0.808 54.093 54.840 0.102 0.000 0.817 191 L CB 1.421 43.542 42.059 0.104 0.000 1.441 191 L HN -0.054 nan 8.230 nan 0.000 0.493 192 T N 0.571 115.158 114.554 0.055 0.000 2.797 192 T HA 0.529 4.879 4.350 0.000 0.000 0.279 192 T C -0.211 174.497 174.700 0.013 0.000 0.991 192 T CA -0.412 61.700 62.100 0.020 0.000 0.979 192 T CB 1.763 70.631 68.868 -0.000 0.000 0.943 192 T HN 0.404 nan 8.240 nan 0.000 0.444 193 V N 2.966 122.885 119.914 0.009 0.000 2.607 193 V HA 0.211 4.332 4.120 0.000 0.000 0.289 193 V C 0.536 176.628 176.094 -0.004 0.000 1.053 193 V CA -0.691 61.619 62.300 0.017 0.000 0.996 193 V CB 1.346 33.226 31.823 0.095 0.000 0.995 193 V HN 0.923 nan 8.190 nan 0.000 0.476 194 D N 3.272 123.653 120.400 -0.031 0.000 2.382 194 D HA 0.318 4.958 4.640 0.000 0.000 0.245 194 D C 1.112 177.415 176.300 0.006 0.000 1.120 194 D CA 0.441 54.422 54.000 -0.032 0.000 0.890 194 D CB 1.620 42.379 40.800 -0.068 0.000 1.201 194 D HN 0.619 nan 8.370 nan 0.000 0.433 195 A N 4.062 126.897 122.820 0.024 0.000 1.948 195 A HA -0.228 4.092 4.320 0.000 0.000 0.220 195 A C 2.110 179.759 177.584 0.108 0.000 1.177 195 A CA 1.466 53.541 52.037 0.063 0.000 0.636 195 A CB -0.373 18.652 19.000 0.042 0.000 0.815 195 A HN 0.735 nan 8.150 nan 0.000 0.449 196 R N -1.034 119.523 120.500 0.095 0.000 2.090 196 R HA -0.009 4.331 4.340 0.000 0.000 0.228 196 R C 2.003 178.400 176.300 0.161 0.000 1.110 196 R CA 1.232 57.438 56.100 0.176 0.000 0.973 196 R CB -0.384 30.068 30.300 0.254 0.000 0.869 196 R HN 0.380 nan 8.270 nan 0.000 0.440 197 V N -0.092 119.727 119.914 -0.159 0.000 2.358 197 V HA -0.260 3.860 4.120 0.000 0.000 0.246 197 V C 1.791 177.834 176.094 -0.086 0.000 1.047 197 V CA 1.607 63.612 62.300 -0.493 0.000 1.035 197 V CB -0.532 30.902 31.823 -0.649 0.000 0.658 197 V HN 0.283 nan 8.190 nan 0.000 0.452 198 Y N 1.172 121.424 120.300 -0.079 0.000 2.145 198 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 198 Y C 2.848 178.755 175.900 0.011 0.000 1.145 198 Y CA 1.912 59.993 58.100 -0.031 0.000 1.148 198 Y CB -0.289 38.154 38.460 -0.030 0.000 0.981 198 Y HN 0.193 nan 8.280 nan 0.000 0.507 199 S N -0.491 115.316 115.700 0.177 0.000 2.359 199 S HA -0.311 4.159 4.470 0.000 0.000 0.223 199 S C 1.745 176.386 174.600 0.069 0.000 1.039 199 S CA 1.767 60.041 58.200 0.123 0.000 1.042 199 S CB -1.045 62.250 63.200 0.158 0.000 0.915 199 S HN 0.646 nan 8.310 nan 0.000 0.439 200 Y N 2.309 122.631 120.300 0.037 0.000 2.081 200 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 200 Y C 2.505 178.370 175.900 -0.058 0.000 1.163 200 Y CA 1.295 59.427 58.100 0.052 0.000 1.135 200 Y CB -0.903 37.700 38.460 0.238 0.000 0.970 200 Y HN 0.220 nan 8.280 nan 0.000 0.498 201 A N 0.179 122.995 122.820 -0.007 0.000 1.908 201 A HA -0.208 4.112 4.320 0.000 0.000 0.218 201 A C 2.403 179.780 177.584 -0.346 0.000 1.181 201 A CA 1.870 53.790 52.037 -0.195 0.000 0.627 201 A CB -1.217 17.612 19.000 -0.285 0.000 0.818 201 A HN 0.592 nan 8.150 nan 0.000 0.445 202 L N -0.919 120.053 121.223 -0.418 0.000 2.012 202 L HA -0.248 4.092 4.340 0.000 0.000 0.210 202 L C 3.129 179.633 176.870 -0.611 0.000 1.073 202 L CA 1.309 55.836 54.840 -0.522 0.000 0.748 202 L CB -0.538 41.272 42.059 -0.415 0.000 0.891 202 L HN 0.480 nan 8.230 nan 0.000 0.431 203 A N -0.158 122.425 122.820 -0.395 0.000 1.940 203 A HA -0.216 4.105 4.320 0.000 0.000 0.219 203 A C 2.186 179.621 177.584 -0.248 0.000 1.176 203 A CA 1.472 53.346 52.037 -0.273 0.000 0.631 203 A CB -0.698 18.183 19.000 -0.198 0.000 0.814 203 A HN 0.419 nan 8.150 nan 0.000 0.446 204 L N -0.681 120.352 121.223 -0.316 0.000 2.042 204 L HA -0.232 4.108 4.340 0.000 0.000 0.210 204 L C 2.697 179.478 176.870 -0.148 0.000 1.076 204 L CA 2.111 56.806 54.840 -0.243 0.000 0.749 204 L CB -0.495 41.413 42.059 -0.252 0.000 0.893 204 L HN 0.531 nan 8.230 nan 0.000 0.432 205 K N -0.205 120.092 120.400 -0.173 0.000 2.057 205 K HA -0.184 4.137 4.320 0.000 0.000 0.206 205 K C 1.970 178.595 176.600 0.043 0.000 1.050 205 K CA 1.420 57.658 56.287 -0.081 0.000 0.935 205 K CB -0.171 32.263 32.500 -0.110 0.000 0.715 205 K HN 0.464 nan 8.250 nan 0.000 0.439 206 H N -1.067 117.966 119.070 -0.061 0.000 2.489 206 H HA -0.055 4.501 4.556 0.000 0.000 0.293 206 H C 1.729 177.030 175.328 -0.045 0.000 1.066 206 H CA 0.565 56.588 56.048 -0.042 0.000 1.305 206 H CB 0.253 29.992 29.762 -0.038 0.000 1.386 206 H HN 0.376 nan 8.280 nan 0.000 0.551 207 A N 0.384 123.239 122.820 0.060 0.000 1.993 207 A HA -0.020 4.300 4.320 0.000 0.000 0.207 207 A C 1.909 179.483 177.584 -0.017 0.000 1.224 207 A CA 0.299 52.338 52.037 0.004 0.000 0.749 207 A CB 0.317 19.300 19.000 -0.028 0.000 0.884 207 A HN 0.258 nan 8.150 nan 0.000 0.467 208 N N 0.607 119.294 118.700 -0.021 0.000 2.428 208 N HA 0.160 4.900 4.740 0.000 0.000 0.181 208 N C 0.997 176.503 175.510 -0.006 0.000 1.028 208 N CA 0.835 53.870 53.050 -0.024 0.000 0.877 208 N CB -0.555 37.914 38.487 -0.031 0.000 1.064 208 N HN 0.358 nan 8.380 nan 0.000 0.434 209 A N 1.616 124.440 122.820 0.006 0.000 2.531 209 A HA 0.059 4.379 4.320 0.000 0.000 0.236 209 A C 0.295 177.899 177.584 0.033 0.000 1.062 209 A CA 0.037 52.087 52.037 0.022 0.000 0.760 209 A CB -0.217 18.802 19.000 0.030 0.000 0.995 209 A HN 0.349 nan 8.150 nan 0.000 0.501 210 K N 0.984 121.413 120.400 0.048 0.000 3.689 210 K HA -0.150 4.170 4.320 0.000 0.000 0.276 210 K C -1.812 174.825 176.600 0.061 0.000 0.932 210 K CA 0.621 56.950 56.287 0.070 0.000 0.758 210 K CB -0.956 31.581 32.500 0.062 0.000 1.500 210 K HN 0.743 nan 8.250 nan 0.000 0.448 211 P HA -0.165 nan 4.420 nan 0.000 0.220 211 P C 0.725 177.919 177.300 -0.177 0.000 1.148 211 P CA 1.279 64.324 63.100 -0.092 0.000 0.803 211 P CB 0.086 31.693 31.700 -0.156 0.000 0.782 212 F N 0.039 120.011 119.950 0.036 0.000 2.727 212 F HA 0.160 4.687 4.527 0.000 0.000 0.302 212 F C 2.446 178.309 175.800 0.105 0.000 1.097 212 F CA 0.036 58.074 58.000 0.064 0.000 1.330 212 F CB -0.291 38.724 39.000 0.025 0.000 1.084 212 F HN -0.065 nan 8.300 nan 0.000 0.578 213 E N 0.522 120.847 120.200 0.208 0.000 2.072 213 E HA -0.128 4.222 4.350 0.000 0.000 0.191 213 E C 2.143 178.857 176.600 0.190 0.000 0.985 213 E CA 1.262 57.777 56.400 0.192 0.000 0.801 213 E CB 0.046 29.818 29.700 0.119 0.000 0.750 213 E HN 0.244 nan 8.360 nan 0.000 0.452 214 V N 2.394 122.377 119.914 0.115 0.000 2.270 214 V HA -0.144 3.977 4.120 0.000 0.000 0.245 214 V C -0.628 175.523 176.094 0.096 0.000 1.043 214 V CA 2.183 64.528 62.300 0.074 0.000 1.014 214 V CB -1.322 30.511 31.823 0.016 0.000 0.645 214 V HN 0.353 nan 8.190 nan 0.000 0.447 215 P HA -0.195 nan 4.420 nan 0.000 0.220 215 P C 1.702 179.200 177.300 0.330 0.000 1.148 215 P CA 1.517 64.704 63.100 0.145 0.000 0.803 215 P CB -0.120 31.686 31.700 0.177 0.000 0.782 216 F N 0.667 120.775 119.950 0.264 0.000 2.259 216 F HA -0.024 4.503 4.527 0.000 0.000 0.298 216 F C 1.831 177.777 175.800 0.244 0.000 1.088 216 F CA 0.785 58.979 58.000 0.323 0.000 1.358 216 F CB -0.685 38.439 39.000 0.206 0.000 1.040 216 F HN -0.281 nan 8.300 nan 0.000 0.505 217 L N 0.305 121.609 121.223 0.136 0.000 2.552 217 L HA -0.037 4.303 4.340 0.000 0.000 0.227 217 L C 2.044 178.884 176.870 -0.051 0.000 1.146 217 L CA 1.096 55.934 54.840 -0.003 0.000 0.858 217 L CB -1.230 40.860 42.059 0.051 0.000 0.969 217 L HN 0.114 nan 8.230 nan 0.000 0.451 218 K N -1.304 119.061 120.400 -0.059 0.000 2.021 218 K HA -0.017 4.303 4.320 0.000 0.000 0.205 218 K C 0.829 177.311 176.600 -0.198 0.000 1.047 218 K CA 0.370 56.555 56.287 -0.171 0.000 0.943 218 K CB -0.013 32.306 32.500 -0.301 0.000 0.725 218 K HN 0.013 nan 8.250 nan 0.000 0.439 219 F N 0.000 119.882 119.950 -0.113 0.000 2.286 219 F HA 0.000 4.527 4.527 0.000 0.000 0.279 219 F CA 0.000 57.929 58.000 -0.118 0.000 1.383 219 F CB 0.000 38.920 39.000 -0.134 0.000 1.145 219 F HN 0.000 nan 8.300 nan 0.000 0.574