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 3itq_1_A DATA FIRST_RESID 11 DATA SEQUENCE KEQTIFDHKG NVIKTEDREI QIISKFEEPL IVVLGNVLSD EECDELIELS DATA SEQUENCE KSKLAXXXXX XXXDVNDIRT SSGAFLDDNE LTAKIEKRIS SIXNVPASHG DATA SEQUENCE EGLHILNYEV DQQYKAHYDY FAEHSRSAAN NRISTLVXYL NDVEEGGETF DATA SEQUENCE FPKLNLSVHP RKGXAVYFEY FYQDQSLNEL TLHGGAPVTK GEKWIATQWV DATA SEQUENCE RRGTYK 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.762 176.600 0.271 0.000 0.988 11 K CA 0.000 56.468 56.287 0.302 0.000 0.838 11 K CB 0.000 32.577 32.500 0.128 0.000 1.064 12 E N 1.341 121.622 120.200 0.136 0.000 2.065 12 E HA 0.108 4.460 4.350 0.002 0.000 0.191 12 E C 0.069 176.744 176.600 0.124 0.000 0.960 12 E CA 0.871 57.333 56.400 0.104 0.000 0.824 12 E CB 0.269 29.998 29.700 0.047 0.000 0.793 12 E HN 0.244 nan 8.360 nan 0.000 0.459 13 Q N 0.598 120.445 119.800 0.079 0.000 2.354 13 Q HA 0.282 4.623 4.340 0.002 0.000 0.244 13 Q C -0.391 175.654 176.000 0.074 0.000 0.969 13 Q CA 0.281 56.122 55.803 0.064 0.000 0.885 13 Q CB 1.356 30.108 28.738 0.023 0.000 1.241 13 Q HN 0.282 nan 8.270 nan 0.000 0.461 14 T N -2.433 112.172 114.554 0.086 0.000 2.940 14 T HA 0.463 4.814 4.350 0.002 0.000 0.288 14 T C 0.965 175.707 174.700 0.070 0.000 1.033 14 T CA -0.800 61.350 62.100 0.084 0.000 1.033 14 T CB 0.717 69.701 68.868 0.193 0.000 1.079 14 T HN 0.511 nan 8.240 nan 0.000 0.496 15 I N -0.369 120.252 120.570 0.085 0.000 2.202 15 I HA 0.080 4.251 4.170 0.002 0.000 0.242 15 I C 1.127 177.283 176.117 0.064 0.000 1.091 15 I CA 0.628 61.975 61.300 0.078 0.000 1.368 15 I CB -0.209 37.849 38.000 0.097 0.000 1.058 15 I HN 0.577 nan 8.210 nan 0.000 0.410 16 F N 2.810 122.739 119.950 -0.036 0.000 2.578 16 F HA 0.013 4.541 4.527 0.001 0.000 0.381 16 F C 0.191 175.870 175.800 -0.201 0.000 1.069 16 F CA 0.148 58.045 58.000 -0.171 0.000 1.231 16 F CB 0.175 39.059 39.000 -0.193 0.000 1.086 16 F HN -0.027 nan 8.300 nan 0.000 0.564 17 D N 5.721 125.660 120.400 -0.768 0.000 2.405 17 D HA 0.227 4.868 4.640 0.002 0.000 0.264 17 D C -1.589 174.115 176.300 -0.995 0.000 1.240 17 D CA -0.350 53.295 54.000 -0.591 0.000 0.893 17 D CB -0.163 40.389 40.800 -0.413 0.000 1.198 17 D HN 0.531 nan 8.370 nan 0.000 0.514 18 H N 1.965 120.793 119.070 -0.403 0.000 3.149 18 H HA 0.271 4.827 4.556 0.001 0.000 0.334 18 H C -0.301 174.977 175.328 -0.083 0.000 1.000 18 H CA -0.626 55.229 56.048 -0.321 0.000 1.415 18 H CB 1.611 31.048 29.762 -0.541 0.000 1.819 18 H HN 0.275 nan 8.280 nan 0.000 0.486 19 K N 1.238 121.673 120.400 0.058 0.000 2.123 19 K HA 0.729 5.050 4.320 0.002 0.000 0.248 19 K C 0.508 177.147 176.600 0.065 0.000 0.969 19 K CA -0.371 55.958 56.287 0.070 0.000 0.882 19 K CB 2.202 34.723 32.500 0.034 0.000 1.080 19 K HN 0.695 nan 8.250 nan 0.000 0.441 20 G N 1.199 110.037 108.800 0.064 0.000 2.508 20 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 20 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 20 G C -0.382 174.552 174.900 0.056 0.000 1.287 20 G CA -0.059 45.069 45.100 0.047 0.000 0.916 20 G HN 0.658 nan 8.290 nan 0.000 0.574 21 N N -0.355 118.367 118.700 0.037 0.000 2.210 21 N HA 0.298 5.039 4.740 0.002 0.000 0.203 21 N C 0.533 176.058 175.510 0.025 0.000 1.175 21 N CA 1.250 54.322 53.050 0.037 0.000 0.894 21 N CB 1.508 40.011 38.487 0.028 0.000 1.041 21 N HN 1.420 nan 8.380 nan 0.000 0.506 22 V N -1.804 118.114 119.914 0.007 0.000 3.114 22 V HA 0.642 4.763 4.120 0.002 0.000 0.308 22 V C -0.781 175.274 176.094 -0.064 0.000 1.168 22 V CA -1.029 61.260 62.300 -0.019 0.000 1.015 22 V CB 2.602 34.415 31.823 -0.017 0.000 1.050 22 V HN -0.161 nan 8.190 nan 0.000 0.433 23 I N 2.158 122.657 120.570 -0.118 0.000 2.382 23 I HA 0.470 4.642 4.170 0.002 0.000 0.286 23 I C -0.124 175.910 176.117 -0.137 0.000 1.002 23 I CA -0.524 60.641 61.300 -0.225 0.000 1.135 23 I CB 1.804 39.539 38.000 -0.441 0.000 1.288 23 I HN 0.626 nan 8.210 nan 0.000 0.448 24 K N 5.474 125.817 120.400 -0.095 0.000 2.263 24 K HA 0.291 4.613 4.320 0.002 0.000 0.282 24 K C 0.289 176.853 176.600 -0.059 0.000 1.089 24 K CA -0.345 55.906 56.287 -0.060 0.000 0.907 24 K CB 1.014 33.492 32.500 -0.036 0.000 1.148 24 K HN 0.662 nan 8.250 nan 0.000 0.470 25 T N -1.651 112.868 114.554 -0.058 0.000 2.849 25 T HA 0.109 4.460 4.350 0.002 0.000 0.276 25 T C 1.275 175.957 174.700 -0.029 0.000 0.971 25 T CA -0.705 61.368 62.100 -0.046 0.000 0.949 25 T CB 1.397 70.236 68.868 -0.049 0.000 1.093 25 T HN 0.610 nan 8.240 nan 0.000 0.545 26 E N 0.211 120.397 120.200 -0.023 0.000 2.160 26 E HA -0.197 4.154 4.350 0.002 0.000 0.195 26 E C 0.841 177.432 176.600 -0.015 0.000 0.991 26 E CA 1.722 58.113 56.400 -0.016 0.000 0.810 26 E CB -0.005 29.687 29.700 -0.013 0.000 0.742 26 E HN 0.825 nan 8.360 nan 0.000 0.466 27 D N -1.430 118.961 120.400 -0.016 0.000 2.527 27 D HA 0.123 4.764 4.640 0.002 0.000 0.224 27 D C 0.037 176.329 176.300 -0.013 0.000 1.217 27 D CA -0.248 53.744 54.000 -0.013 0.000 0.819 27 D CB 0.287 41.081 40.800 -0.010 0.000 1.061 27 D HN -0.069 nan 8.370 nan 0.000 0.515 28 R N -0.190 120.300 120.500 -0.017 0.000 2.644 28 R HA 0.238 4.580 4.340 0.002 0.000 0.257 28 R C -1.842 174.444 176.300 -0.024 0.000 1.082 28 R CA -0.506 55.584 56.100 -0.016 0.000 0.927 28 R CB 1.736 32.028 30.300 -0.013 0.000 1.258 28 R HN -0.021 nan 8.270 nan 0.000 0.459 29 E N 3.797 123.985 120.200 -0.019 0.000 2.115 29 E HA 0.251 4.602 4.350 0.002 0.000 0.282 29 E C -0.799 175.788 176.600 -0.022 0.000 0.987 29 E CA -0.629 55.756 56.400 -0.025 0.000 0.797 29 E CB 0.756 30.446 29.700 -0.016 0.000 1.086 29 E HN 0.283 nan 8.360 nan 0.000 0.397 30 I N 3.788 124.335 120.570 -0.038 0.000 2.440 30 I HA 0.080 4.251 4.170 0.002 0.000 0.294 30 I C 0.074 176.182 176.117 -0.014 0.000 0.995 30 I CA -0.043 61.242 61.300 -0.025 0.000 1.306 30 I CB 1.610 39.583 38.000 -0.045 0.000 1.407 30 I HN 0.514 nan 8.210 nan 0.000 0.501 31 Q N 5.666 125.475 119.800 0.014 0.000 2.257 31 Q HA 0.535 4.876 4.340 0.002 0.000 0.255 31 Q C -0.901 175.128 176.000 0.048 0.000 0.920 31 Q CA -0.379 55.440 55.803 0.027 0.000 0.927 31 Q CB 1.736 30.495 28.738 0.034 0.000 1.229 31 Q HN 0.473 nan 8.270 nan 0.000 0.433 32 I N 3.761 124.364 120.570 0.056 0.000 2.301 32 I HA 0.035 4.206 4.170 0.002 0.000 0.292 32 I C 0.525 176.686 176.117 0.073 0.000 1.046 32 I CA -0.192 61.160 61.300 0.086 0.000 1.282 32 I CB 0.619 38.691 38.000 0.119 0.000 1.409 32 I HN 0.679 nan 8.210 nan 0.000 0.484 33 I N 3.512 124.128 120.570 0.077 0.000 2.556 33 I HA 0.058 4.229 4.170 0.002 0.000 0.251 33 I C 0.989 177.145 176.117 0.066 0.000 1.105 33 I CA 0.955 62.296 61.300 0.068 0.000 1.436 33 I CB -0.526 37.519 38.000 0.075 0.000 1.139 33 I HN 0.641 nan 8.210 nan 0.000 0.438 34 S N 0.443 116.187 115.700 0.073 0.000 2.547 34 S HA 0.597 5.068 4.470 0.002 0.000 0.270 34 S C -0.923 173.718 174.600 0.069 0.000 1.150 34 S CA -0.931 57.311 58.200 0.070 0.000 0.850 34 S CB 2.763 66.010 63.200 0.077 0.000 1.118 34 S HN 0.113 nan 8.310 nan 0.000 0.461 35 K N 1.120 121.558 120.400 0.064 0.000 2.443 35 K HA 0.490 4.812 4.320 0.002 0.000 0.252 35 K C -1.897 174.751 176.600 0.080 0.000 0.933 35 K CA -0.446 55.873 56.287 0.053 0.000 0.792 35 K CB 2.104 34.620 32.500 0.025 0.000 1.185 35 K HN 0.597 nan 8.250 nan 0.000 0.425 36 F N 3.171 123.094 119.950 -0.044 0.000 2.415 36 F HA 0.197 4.725 4.527 0.002 0.000 0.348 36 F C 1.172 176.950 175.800 -0.036 0.000 1.119 36 F CA -0.201 57.767 58.000 -0.053 0.000 1.069 36 F CB 1.031 39.967 39.000 -0.106 0.000 1.124 36 F HN 0.581 nan 8.300 nan 0.000 0.472 37 E N 3.045 122.965 120.200 -0.468 0.000 2.158 37 E HA -0.075 4.277 4.350 0.002 0.000 0.191 37 E C -0.160 176.388 176.600 -0.086 0.000 0.982 37 E CA 0.802 57.084 56.400 -0.198 0.000 0.823 37 E CB 0.225 29.801 29.700 -0.206 0.000 0.766 37 E HN 0.674 nan 8.360 nan 0.000 0.468 38 E N 0.763 120.876 120.200 -0.146 0.000 2.349 38 E HA 0.179 4.531 4.350 0.002 0.000 0.290 38 E C -2.708 173.939 176.600 0.077 0.000 0.901 38 E CA -1.815 54.553 56.400 -0.053 0.000 0.800 38 E CB 1.980 31.597 29.700 -0.139 0.000 1.303 38 E HN -0.172 nan 8.360 nan 0.000 0.397 39 P HA 0.041 nan 4.420 nan 0.000 0.272 39 P C -0.372 177.091 177.300 0.272 0.000 1.223 39 P CA -0.566 62.583 63.100 0.082 0.000 0.784 39 P CB 0.748 32.566 31.700 0.197 0.000 0.923 40 L N 3.456 124.894 121.223 0.359 0.000 2.361 40 L HA 0.282 4.623 4.340 0.002 0.000 0.278 40 L C -0.340 176.640 176.870 0.184 0.000 1.113 40 L CA 0.259 55.249 54.840 0.251 0.000 0.849 40 L CB -0.652 41.565 42.059 0.263 0.000 1.155 40 L HN 0.216 nan 8.230 nan 0.000 0.452 41 I N 5.824 126.464 120.570 0.118 0.000 2.478 41 I HA 0.422 4.593 4.170 0.002 0.000 0.287 41 I C -1.047 175.103 176.117 0.056 0.000 1.042 41 I CA -0.735 60.581 61.300 0.027 0.000 1.067 41 I CB 1.987 39.822 38.000 -0.276 0.000 1.233 41 I HN 0.214 nan 8.210 nan 0.000 0.431 42 V N 6.679 126.646 119.914 0.088 0.000 2.531 42 V HA 0.403 4.524 4.120 0.002 0.000 0.301 42 V C -0.096 176.066 176.094 0.114 0.000 1.034 42 V CA -0.794 61.522 62.300 0.027 0.000 0.865 42 V CB 2.214 33.905 31.823 -0.220 0.000 0.995 42 V HN 0.377 nan 8.190 nan 0.000 0.424 43 V N 6.448 126.430 119.914 0.113 0.000 2.432 43 V HA 0.480 4.601 4.120 0.002 0.000 0.275 43 V C -0.160 176.013 176.094 0.131 0.000 1.043 43 V CA -0.281 62.109 62.300 0.151 0.000 0.925 43 V CB 1.337 33.249 31.823 0.148 0.000 0.985 43 V HN 0.632 nan 8.190 nan 0.000 0.466 44 L N 4.342 125.653 121.223 0.147 0.000 2.365 44 L HA 0.809 5.151 4.340 0.002 0.000 0.273 44 L C 0.563 177.503 176.870 0.116 0.000 1.000 44 L CA -0.342 54.570 54.840 0.120 0.000 0.819 44 L CB 1.996 44.125 42.059 0.117 0.000 1.284 44 L HN 0.735 nan 8.230 nan 0.000 0.418 45 G N -0.043 108.810 108.800 0.088 0.000 2.441 45 G HA2 0.369 4.330 3.960 0.002 0.000 0.334 45 G HA3 0.369 4.330 3.960 0.002 0.000 0.334 45 G C 0.049 174.984 174.900 0.059 0.000 1.161 45 G CA -0.384 44.764 45.100 0.080 0.000 0.935 45 G HN 0.736 nan 8.290 nan 0.000 0.488 46 N N -0.710 118.025 118.700 0.057 0.000 2.747 46 N HA -0.199 4.542 4.740 0.002 0.000 0.249 46 N C 1.182 176.711 175.510 0.033 0.000 1.107 46 N CA 0.965 54.039 53.050 0.040 0.000 0.707 46 N CB -0.935 37.568 38.487 0.026 0.000 1.054 46 N HN 0.254 nan 8.380 nan 0.000 0.555 47 V N -0.824 119.116 119.914 0.045 0.000 2.407 47 V HA 0.076 4.197 4.120 0.002 0.000 0.245 47 V C 1.285 177.393 176.094 0.024 0.000 1.041 47 V CA 1.320 63.640 62.300 0.033 0.000 1.040 47 V CB -0.125 31.725 31.823 0.045 0.000 0.671 47 V HN 0.313 nan 8.190 nan 0.000 0.455 48 L N 0.291 121.533 121.223 0.033 0.000 2.386 48 L HA 0.480 4.821 4.340 0.002 0.000 0.271 48 L C 0.257 177.141 176.870 0.024 0.000 0.993 48 L CA -0.414 54.441 54.840 0.024 0.000 0.819 48 L CB 2.133 44.208 42.059 0.027 0.000 1.294 48 L HN 0.235 nan 8.230 nan 0.000 0.414 49 S N -0.287 115.420 115.700 0.013 0.000 2.589 49 S HA 0.063 4.534 4.470 0.002 0.000 0.265 49 S C 0.542 175.149 174.600 0.011 0.000 1.342 49 S CA -0.465 57.742 58.200 0.011 0.000 1.005 49 S CB 1.028 64.230 63.200 0.003 0.000 0.909 49 S HN 0.622 nan 8.310 nan 0.000 0.555 50 D N 0.926 121.331 120.400 0.009 0.000 2.117 50 D HA -0.078 4.563 4.640 0.002 0.000 0.197 50 D C 1.892 178.187 176.300 -0.009 0.000 0.987 50 D CA 1.608 55.612 54.000 0.006 0.000 0.829 50 D CB -0.318 40.485 40.800 0.005 0.000 0.961 50 D HN 0.791 nan 8.370 nan 0.000 0.460 51 E N 0.467 120.660 120.200 -0.012 0.000 2.077 51 E HA -0.151 4.200 4.350 0.002 0.000 0.193 51 E C 2.009 178.593 176.600 -0.027 0.000 0.989 51 E CA 0.754 57.141 56.400 -0.022 0.000 0.800 51 E CB 0.009 29.698 29.700 -0.018 0.000 0.746 51 E HN 0.378 nan 8.360 nan 0.000 0.452 52 E N 0.060 120.249 120.200 -0.019 0.000 2.077 52 E HA -0.180 4.171 4.350 0.002 0.000 0.193 52 E C 2.185 178.770 176.600 -0.026 0.000 0.989 52 E CA 1.069 57.456 56.400 -0.021 0.000 0.800 52 E CB -0.096 29.597 29.700 -0.011 0.000 0.746 52 E HN 0.270 nan 8.360 nan 0.000 0.452 53 C N 1.342 120.632 119.300 -0.016 0.000 2.413 53 C HA -0.154 4.307 4.460 0.002 0.000 0.277 53 C C 2.204 177.153 174.990 -0.069 0.000 1.228 53 C CA 0.869 59.877 59.018 -0.018 0.000 1.731 53 C CB -0.785 26.960 27.740 0.009 0.000 2.042 53 C HN 0.476 nan 8.230 nan 0.000 0.468 54 D N 0.383 120.737 120.400 -0.077 0.000 2.144 54 D HA -0.112 4.529 4.640 0.002 0.000 0.199 54 D C 2.045 178.266 176.300 -0.131 0.000 0.984 54 D CA 1.180 55.107 54.000 -0.121 0.000 0.834 54 D CB -0.529 40.219 40.800 -0.087 0.000 0.955 54 D HN 0.613 nan 8.370 nan 0.000 0.465 55 E N 0.152 120.298 120.200 -0.090 0.000 2.072 55 E HA -0.074 4.277 4.350 0.002 0.000 0.191 55 E C 2.336 178.880 176.600 -0.094 0.000 0.985 55 E CA 0.395 56.745 56.400 -0.083 0.000 0.801 55 E CB -0.070 29.595 29.700 -0.058 0.000 0.750 55 E HN 0.226 nan 8.360 nan 0.000 0.452 56 L N 0.621 121.793 121.223 -0.084 0.000 2.046 56 L HA -0.207 4.134 4.340 0.002 0.000 0.208 56 L C 2.401 179.207 176.870 -0.108 0.000 1.077 56 L CA 0.980 55.778 54.840 -0.071 0.000 0.747 56 L CB -0.383 41.655 42.059 -0.035 0.000 0.896 56 L HN 0.199 nan 8.230 nan 0.000 0.432 57 I N -0.297 120.143 120.570 -0.218 0.000 2.179 57 I HA -0.288 3.883 4.170 0.002 0.000 0.242 57 I C 2.460 178.360 176.117 -0.362 0.000 1.088 57 I CA 1.388 62.397 61.300 -0.486 0.000 1.357 57 I CB -0.301 37.170 38.000 -0.881 0.000 1.051 57 I HN 0.279 nan 8.210 nan 0.000 0.409 58 E N 0.776 120.829 120.200 -0.246 0.000 2.085 58 E HA -0.222 4.129 4.350 0.002 0.000 0.194 58 E C 2.332 178.875 176.600 -0.094 0.000 0.994 58 E CA 1.203 57.510 56.400 -0.154 0.000 0.801 58 E CB -0.169 29.460 29.700 -0.118 0.000 0.743 58 E HN 0.464 nan 8.360 nan 0.000 0.453 59 L N 1.029 122.202 121.223 -0.084 0.000 2.083 59 L HA -0.197 4.144 4.340 0.002 0.000 0.209 59 L C 2.764 179.615 176.870 -0.033 0.000 1.083 59 L CA 1.375 56.180 54.840 -0.059 0.000 0.752 59 L CB -0.523 41.495 42.059 -0.069 0.000 0.899 59 L HN 0.220 nan 8.230 nan 0.000 0.433 60 S N -0.454 115.241 115.700 -0.008 0.000 2.387 60 S HA -0.168 4.303 4.470 0.002 0.000 0.226 60 S C 1.937 176.593 174.600 0.092 0.000 1.026 60 S CA 0.695 58.936 58.200 0.068 0.000 0.972 60 S CB -0.192 63.117 63.200 0.182 0.000 0.814 60 S HN 0.338 nan 8.310 nan 0.000 0.477 61 K N 1.297 121.739 120.400 0.071 0.000 2.057 61 K HA 0.006 4.327 4.320 0.002 0.000 0.207 61 K C 2.536 179.161 176.600 0.041 0.000 1.049 61 K CA 1.584 57.918 56.287 0.078 0.000 0.931 61 K CB -0.357 32.166 32.500 0.038 0.000 0.714 61 K HN 0.379 nan 8.250 nan 0.000 0.440 62 S N 1.202 116.908 115.700 0.011 0.000 2.368 62 S HA -0.164 4.307 4.470 0.002 0.000 0.225 62 S C 1.886 176.491 174.600 0.008 0.000 1.030 62 S CA 1.431 59.632 58.200 0.002 0.000 0.999 62 S CB -0.147 63.043 63.200 -0.016 0.000 0.844 62 S HN 0.199 nan 8.310 nan 0.000 0.459 63 K N 1.643 122.048 120.400 0.007 0.000 2.026 63 K HA 0.059 4.380 4.320 0.002 0.000 0.208 63 K C 1.795 178.415 176.600 0.033 0.000 1.048 63 K CA 1.222 57.515 56.287 0.011 0.000 0.929 63 K CB -0.499 32.000 32.500 -0.001 0.000 0.713 63 K HN 0.292 nan 8.250 nan 0.000 0.439 64 L N 0.070 121.322 121.223 0.049 0.000 2.291 64 L HA 0.042 4.383 4.340 0.002 0.000 0.214 64 L C 1.191 178.087 176.870 0.043 0.000 1.120 64 L CA 0.266 55.139 54.840 0.054 0.000 0.799 64 L CB -0.456 41.645 42.059 0.070 0.000 0.925 64 L HN 0.202 nan 8.230 nan 0.000 0.446 75 V N 2.358 122.273 119.914 0.002 0.000 2.909 75 V HA 0.257 4.378 4.120 0.002 0.000 0.362 75 V C 0.050 176.141 176.094 -0.004 0.000 1.356 75 V CA -0.365 61.934 62.300 -0.002 0.000 1.195 75 V CB -0.432 31.390 31.823 -0.002 0.000 1.256 75 V HN 0.361 nan 8.190 nan 0.000 0.567 76 N N -0.902 117.797 118.700 -0.001 0.000 2.513 76 N HA 0.207 4.948 4.740 0.002 0.000 0.274 76 N C -0.637 174.867 175.510 -0.011 0.000 1.189 76 N CA -0.645 52.404 53.050 -0.002 0.000 0.975 76 N CB 1.099 39.590 38.487 0.007 0.000 1.157 76 N HN 0.001 nan 8.380 nan 0.000 0.465 77 D N 1.540 121.930 120.400 -0.015 0.000 2.561 77 D HA 0.138 4.779 4.640 0.002 0.000 0.232 77 D C 1.337 177.617 176.300 -0.033 0.000 1.198 77 D CA -0.249 53.733 54.000 -0.031 0.000 0.826 77 D CB 0.097 40.878 40.800 -0.032 0.000 0.992 77 D HN 0.529 nan 8.370 nan 0.000 0.490 78 I N 0.383 120.946 120.570 -0.012 0.000 2.208 78 I HA -0.264 3.908 4.170 0.002 0.000 0.245 78 I C 2.194 178.301 176.117 -0.017 0.000 1.097 78 I CA 1.155 62.463 61.300 0.013 0.000 1.363 78 I CB -0.405 37.622 38.000 0.045 0.000 1.051 78 I HN 0.069 nan 8.210 nan 0.000 0.413 79 R N 0.283 120.740 120.500 -0.072 0.000 2.152 79 R HA -0.131 4.210 4.340 0.002 0.000 0.232 79 R C 1.788 177.908 176.300 -0.300 0.000 1.117 79 R CA 1.916 57.915 56.100 -0.169 0.000 0.981 79 R CB -0.266 29.902 30.300 -0.218 0.000 0.870 79 R HN 0.561 nan 8.270 nan 0.000 0.451 80 T N -3.749 110.654 114.554 -0.251 0.000 3.040 80 T HA 0.177 4.528 4.350 0.002 0.000 0.266 80 T C 1.237 175.875 174.700 -0.104 0.000 1.005 80 T CA 0.182 62.098 62.100 -0.308 0.000 0.906 80 T CB 0.586 69.333 68.868 -0.202 0.000 1.082 80 T HN 0.169 nan 8.240 nan 0.000 0.531 81 S N 1.868 117.526 115.700 -0.070 0.000 3.386 81 S HA 0.168 4.639 4.470 0.002 0.000 0.181 81 S C 2.038 176.642 174.600 0.006 0.000 0.763 81 S CA 0.545 58.712 58.200 -0.055 0.000 0.847 81 S CB -0.260 62.905 63.200 -0.058 0.000 0.980 81 S HN 0.409 nan 8.310 nan 0.000 0.676 82 S N 1.196 116.919 115.700 0.039 0.000 2.458 82 S HA 0.505 4.976 4.470 0.002 0.000 0.223 82 S C 1.329 176.086 174.600 0.263 0.000 1.019 82 S CA 0.344 58.600 58.200 0.093 0.000 0.937 82 S CB -1.045 62.195 63.200 0.066 0.000 0.788 82 S HN 1.934 nan 8.310 nan 0.000 0.511 83 G N 0.973 109.902 108.800 0.214 0.000 2.733 83 G HA2 0.278 4.239 3.960 0.002 0.000 0.686 83 G HA3 0.278 4.239 3.960 0.002 0.000 0.686 83 G C -0.179 174.908 174.900 0.311 0.000 1.373 83 G CA -0.691 44.563 45.100 0.256 0.000 0.838 83 G HN 1.302 nan 8.290 nan 0.000 0.588 84 A N 0.993 123.940 122.820 0.212 0.000 2.491 84 A HA 0.523 4.844 4.320 0.002 0.000 0.261 84 A C 0.120 177.793 177.584 0.147 0.000 1.101 84 A CA 0.284 52.426 52.037 0.175 0.000 0.772 84 A CB 0.069 19.143 19.000 0.123 0.000 1.043 84 A HN 1.912 nan 8.150 nan 0.000 0.501 85 F N 4.943 124.866 119.950 -0.045 0.000 2.413 85 F HA 0.446 4.974 4.527 0.002 0.000 0.359 85 F C -0.078 175.620 175.800 -0.170 0.000 1.122 85 F CA -1.155 56.646 58.000 -0.332 0.000 1.160 85 F CB 0.188 39.066 39.000 -0.202 0.000 1.146 85 F HN 0.468 nan 8.300 nan 0.000 0.514 86 L N 5.772 126.605 121.223 -0.649 0.000 2.416 86 L HA 0.144 4.485 4.340 0.002 0.000 0.272 86 L C 0.280 176.600 176.870 -0.918 0.000 1.161 86 L CA -0.502 53.998 54.840 -0.567 0.000 0.845 86 L CB 0.164 42.034 42.059 -0.314 0.000 1.119 86 L HN 0.494 nan 8.230 nan 0.000 0.464 87 D N 1.829 121.905 120.400 -0.541 0.000 2.399 87 D HA 0.033 4.674 4.640 0.002 0.000 0.241 87 D C -0.321 175.801 176.300 -0.296 0.000 1.133 87 D CA -0.086 53.668 54.000 -0.411 0.000 0.890 87 D CB 0.758 41.443 40.800 -0.193 0.000 1.201 87 D HN 0.348 nan 8.370 nan 0.000 0.432 88 D N 1.679 121.963 120.400 -0.193 0.000 2.358 88 D HA 0.093 4.734 4.640 0.002 0.000 0.258 88 D C 0.502 176.761 176.300 -0.068 0.000 1.223 88 D CA 0.105 54.047 54.000 -0.097 0.000 0.886 88 D CB 0.426 41.217 40.800 -0.015 0.000 1.120 88 D HN 0.371 nan 8.370 nan 0.000 0.482 89 N N -0.023 118.638 118.700 -0.064 0.000 3.229 89 N HA 0.014 4.755 4.740 0.002 0.000 0.315 89 N C 0.703 176.194 175.510 -0.032 0.000 1.520 89 N CA -0.718 52.304 53.050 -0.045 0.000 0.769 89 N CB 0.896 39.351 38.487 -0.053 0.000 1.766 89 N HN 0.093 nan 8.380 nan 0.000 0.618 90 E N -0.393 119.792 120.200 -0.026 0.000 2.085 90 E HA -0.172 4.180 4.350 0.002 0.000 0.194 90 E C 1.359 177.946 176.600 -0.021 0.000 0.994 90 E CA 1.196 57.584 56.400 -0.020 0.000 0.801 90 E CB -0.124 29.566 29.700 -0.018 0.000 0.743 90 E HN 0.563 nan 8.360 nan 0.000 0.453 91 L N 1.168 122.373 121.223 -0.029 0.000 2.027 91 L HA -0.139 4.202 4.340 0.002 0.000 0.206 91 L C 2.672 179.525 176.870 -0.029 0.000 1.074 91 L CA 2.837 57.660 54.840 -0.030 0.000 0.745 91 L CB -1.101 40.935 42.059 -0.037 0.000 0.898 91 L HN 0.289 nan 8.230 nan 0.000 0.433 92 T N -2.903 111.627 114.554 -0.039 0.000 2.821 92 T HA -0.062 4.289 4.350 0.002 0.000 0.267 92 T C 1.910 176.603 174.700 -0.013 0.000 1.046 92 T CA 0.971 63.049 62.100 -0.037 0.000 1.139 92 T CB -0.903 67.924 68.868 -0.068 0.000 0.871 92 T HN 0.360 nan 8.240 nan 0.000 0.454 93 A N 2.152 124.966 122.820 -0.009 0.000 1.902 93 A HA -0.024 4.297 4.320 0.002 0.000 0.217 93 A C 2.405 179.991 177.584 0.005 0.000 1.181 93 A CA 1.891 53.932 52.037 0.006 0.000 0.623 93 A CB -0.759 18.245 19.000 0.006 0.000 0.818 93 A HN 0.613 nan 8.150 nan 0.000 0.443 94 K N -0.215 120.183 120.400 -0.003 0.000 2.026 94 K HA -0.121 4.200 4.320 0.002 0.000 0.208 94 K C 1.836 178.434 176.600 -0.003 0.000 1.048 94 K CA 1.782 58.066 56.287 -0.004 0.000 0.929 94 K CB -0.328 32.167 32.500 -0.008 0.000 0.713 94 K HN 0.492 nan 8.250 nan 0.000 0.439 95 I N 1.100 121.668 120.570 -0.005 0.000 2.252 95 I HA -0.238 3.933 4.170 0.002 0.000 0.245 95 I C 2.089 178.209 176.117 0.004 0.000 1.102 95 I CA 1.404 62.702 61.300 -0.003 0.000 1.385 95 I CB -0.213 37.782 38.000 -0.008 0.000 1.064 95 I HN 0.273 nan 8.210 nan 0.000 0.414 96 E N 0.733 120.941 120.200 0.012 0.000 2.110 96 E HA -0.271 4.080 4.350 0.002 0.000 0.193 96 E C 2.116 178.730 176.600 0.023 0.000 0.988 96 E CA 1.059 57.475 56.400 0.026 0.000 0.804 96 E CB -0.068 29.659 29.700 0.046 0.000 0.745 96 E HN 0.347 nan 8.360 nan 0.000 0.458 97 K N 1.277 121.687 120.400 0.016 0.000 2.026 97 K HA -0.201 4.120 4.320 0.002 0.000 0.208 97 K C 2.280 178.881 176.600 0.001 0.000 1.048 97 K CA 1.232 57.525 56.287 0.009 0.000 0.929 97 K CB -0.002 32.502 32.500 0.006 0.000 0.713 97 K HN -0.070 nan 8.250 nan 0.000 0.439 98 R N 0.707 121.205 120.500 -0.002 0.000 2.083 98 R HA -0.114 4.227 4.340 0.002 0.000 0.237 98 R C 2.286 178.580 176.300 -0.010 0.000 1.137 98 R CA 1.816 57.910 56.100 -0.010 0.000 0.951 98 R CB -0.310 29.984 30.300 -0.010 0.000 0.851 98 R HN 0.270 nan 8.270 nan 0.000 0.434 99 I N 0.232 120.803 120.570 0.002 0.000 2.264 99 I HA -0.277 3.894 4.170 0.002 0.000 0.248 99 I C 2.533 178.659 176.117 0.016 0.000 1.111 99 I CA 1.355 62.662 61.300 0.013 0.000 1.382 99 I CB -0.319 37.692 38.000 0.018 0.000 1.060 99 I HN 0.276 nan 8.210 nan 0.000 0.418 100 S N 0.087 115.793 115.700 0.010 0.000 2.402 100 S HA -0.159 4.312 4.470 0.002 0.000 0.229 100 S C 2.194 176.789 174.600 -0.009 0.000 1.021 100 S CA 1.863 60.064 58.200 0.001 0.000 0.974 100 S CB -0.113 63.087 63.200 -0.000 0.000 0.800 100 S HN 0.410 nan 8.310 nan 0.000 0.484 101 S N 1.144 116.837 115.700 -0.013 0.000 2.368 101 S HA 0.111 4.583 4.470 0.002 0.000 0.224 101 S C 1.062 175.657 174.600 -0.008 0.000 1.029 101 S CA 0.708 58.900 58.200 -0.014 0.000 0.988 101 S CB -0.414 62.766 63.200 -0.033 0.000 0.838 101 S HN 0.502 nan 8.310 nan 0.000 0.462 105 V N 1.154 121.003 119.914 -0.108 0.000 2.686 105 V HA 0.557 4.679 4.120 0.002 0.000 0.306 105 V C -2.366 173.613 176.094 -0.191 0.000 1.065 105 V CA -1.766 60.403 62.300 -0.219 0.000 0.894 105 V CB 2.372 34.066 31.823 -0.216 0.000 1.004 105 V HN -0.107 nan 8.190 nan 0.000 0.424 106 P HA 0.110 nan 4.420 nan 0.000 0.267 106 P C 0.665 177.976 177.300 0.018 0.000 1.200 106 P CA 0.120 63.172 63.100 -0.080 0.000 0.772 106 P CB 0.742 32.431 31.700 -0.018 0.000 0.855 107 A N 2.489 125.344 122.820 0.059 0.000 2.076 107 A HA -0.181 4.140 4.320 0.002 0.000 0.220 107 A C 2.044 179.725 177.584 0.161 0.000 1.160 107 A CA 2.021 54.117 52.037 0.098 0.000 0.653 107 A CB -1.615 17.431 19.000 0.077 0.000 0.801 107 A HN 0.618 nan 8.150 nan 0.000 0.455 108 S N -0.801 115.011 115.700 0.187 0.000 2.469 108 S HA -0.195 4.276 4.470 0.002 0.000 0.238 108 S C 1.452 176.211 174.600 0.265 0.000 0.998 108 S CA 1.286 59.612 58.200 0.210 0.000 0.957 108 S CB -0.898 62.415 63.200 0.189 0.000 0.764 108 S HN 0.801 nan 8.310 nan 0.000 0.514 109 H N 0.801 119.929 119.070 0.097 0.000 2.553 109 H HA 0.281 4.839 4.556 0.002 0.000 0.265 109 H C 1.271 176.668 175.328 0.115 0.000 0.964 109 H CA -0.079 56.031 56.048 0.103 0.000 1.156 109 H CB 0.076 29.861 29.762 0.038 0.000 1.411 109 H HN 0.522 nan 8.280 nan 0.000 0.558 110 G N 0.533 109.482 108.800 0.248 0.000 2.448 110 G HA2 0.064 4.025 3.960 0.002 0.000 0.285 110 G HA3 0.064 4.025 3.960 0.002 0.000 0.285 110 G C 0.422 175.454 174.900 0.220 0.000 1.176 110 G CA -0.427 44.785 45.100 0.187 0.000 0.852 110 G HN 0.318 nan 8.290 nan 0.000 0.530 111 E N 0.028 120.317 120.200 0.148 0.000 2.481 111 E HA 0.253 4.604 4.350 0.002 0.000 0.195 111 E C 1.302 178.180 176.600 0.464 0.000 1.047 111 E CA 0.538 57.052 56.400 0.190 0.000 0.867 111 E CB 0.143 29.886 29.700 0.072 0.000 0.858 111 E HN 0.914 nan 8.360 nan 0.000 0.513 112 G N 1.095 110.138 108.800 0.404 0.000 2.699 112 G HA2 -0.222 3.739 3.960 0.002 0.000 0.686 112 G HA3 -0.222 3.739 3.960 0.002 0.000 0.686 112 G C -0.548 174.566 174.900 0.356 0.000 1.301 112 G CA -0.962 44.387 45.100 0.416 0.000 0.816 112 G HN 0.088 nan 8.290 nan 0.000 0.595 113 L N 1.253 122.566 121.223 0.151 0.000 2.513 113 L HA 0.353 4.694 4.340 0.002 0.000 0.272 113 L C 0.603 177.482 176.870 0.016 0.000 1.187 113 L CA -0.011 54.866 54.840 0.061 0.000 0.895 113 L CB 0.325 42.375 42.059 -0.016 0.000 1.147 113 L HN 0.582 nan 8.230 nan 0.000 0.483 114 H N 3.164 122.263 119.070 0.049 0.000 2.489 114 H HA 0.507 5.064 4.556 0.002 0.000 0.343 114 H C -0.499 174.853 175.328 0.041 0.000 1.086 114 H CA -0.614 55.500 56.048 0.111 0.000 1.198 114 H CB 1.663 31.534 29.762 0.183 0.000 1.490 114 H HN 0.284 nan 8.280 nan 0.000 0.504 115 I N 4.595 125.271 120.570 0.177 0.000 2.354 115 I HA 0.242 4.413 4.170 0.002 0.000 0.292 115 I C -0.559 175.653 176.117 0.158 0.000 0.989 115 I CA -0.624 60.782 61.300 0.178 0.000 1.188 115 I CB 0.693 38.821 38.000 0.213 0.000 1.342 115 I HN 0.379 nan 8.210 nan 0.000 0.457 116 L N 7.018 128.307 121.223 0.111 0.000 2.354 116 L HA 0.554 4.895 4.340 0.002 0.000 0.269 116 L C -0.029 176.692 176.870 -0.248 0.000 1.005 116 L CA -0.361 54.437 54.840 -0.071 0.000 0.819 116 L CB 1.800 43.850 42.059 -0.015 0.000 1.311 116 L HN 0.658 nan 8.230 nan 0.000 0.423 117 N N 0.774 119.090 118.700 -0.640 0.000 2.235 117 N HA 0.413 5.154 4.740 0.002 0.000 0.293 117 N C -1.831 173.158 175.510 -0.868 0.000 1.083 117 N CA -0.637 51.873 53.050 -0.900 0.000 0.801 117 N CB 1.887 39.269 38.487 -1.843 0.000 1.559 117 N HN 0.407 nan 8.380 nan 0.000 0.472 118 Y N 0.150 120.258 120.300 -0.320 0.000 2.361 118 Y HA 0.335 4.887 4.550 0.002 0.000 0.337 118 Y C 0.244 176.055 175.900 -0.148 0.000 0.965 118 Y CA -0.854 57.154 58.100 -0.152 0.000 1.091 118 Y CB 1.618 40.052 38.460 -0.044 0.000 1.182 118 Y HN 0.344 nan 8.280 nan 0.000 0.450 119 E N 1.213 121.411 120.200 -0.003 0.000 2.359 119 E HA 0.270 4.621 4.350 0.002 0.000 0.255 119 E C -0.318 176.307 176.600 0.042 0.000 1.191 119 E CA -0.923 55.481 56.400 0.007 0.000 0.952 119 E CB 1.336 31.027 29.700 -0.014 0.000 1.152 119 E HN 0.327 nan 8.360 nan 0.000 0.496 120 V N 2.634 122.567 119.914 0.031 0.000 2.681 120 V HA -0.140 3.982 4.120 0.002 0.000 0.306 120 V C 0.361 176.468 176.094 0.022 0.000 1.077 120 V CA 1.160 63.475 62.300 0.025 0.000 1.224 120 V CB -0.379 31.455 31.823 0.019 0.000 0.879 120 V HN 0.666 nan 8.190 nan 0.000 0.494 121 D N 2.229 122.639 120.400 0.016 0.000 3.090 121 D HA -0.152 4.489 4.640 0.002 0.000 0.215 121 D C 0.371 176.688 176.300 0.029 0.000 1.140 121 D CA 1.066 55.072 54.000 0.011 0.000 0.937 121 D CB -0.661 40.142 40.800 0.005 0.000 1.108 121 D HN 0.832 nan 8.370 nan 0.000 0.420 122 Q N -0.015 119.822 119.800 0.061 0.000 2.266 122 Q HA 0.592 4.933 4.340 0.002 0.000 0.261 122 Q C 0.572 176.652 176.000 0.133 0.000 0.985 122 Q CA -0.487 55.389 55.803 0.123 0.000 0.873 122 Q CB 2.389 31.236 28.738 0.181 0.000 1.306 122 Q HN 0.350 nan 8.270 nan 0.000 0.447 123 Q N 0.710 120.596 119.800 0.144 0.000 2.814 123 Q HA 0.532 4.873 4.340 0.002 0.000 0.322 123 Q C -1.616 174.464 176.000 0.133 0.000 0.888 123 Q CA -1.026 54.781 55.803 0.008 0.000 0.768 123 Q CB 1.364 30.072 28.738 -0.051 0.000 1.443 123 Q HN 0.657 nan 8.270 nan 0.000 0.497 124 Y N -1.129 119.131 120.300 -0.067 0.000 2.457 124 Y HA 0.645 5.196 4.550 0.002 0.000 0.343 124 Y C -0.991 174.853 175.900 -0.094 0.000 0.994 124 Y CA -1.400 56.661 58.100 -0.065 0.000 1.031 124 Y CB 1.436 39.854 38.460 -0.069 0.000 1.246 124 Y HN 0.331 nan 8.280 nan 0.000 0.449 125 K N 2.495 122.908 120.400 0.020 0.000 2.414 125 K HA 0.360 4.681 4.320 0.002 0.000 0.272 125 K C 0.175 176.728 176.600 -0.079 0.000 0.993 125 K CA 0.306 56.568 56.287 -0.041 0.000 0.964 125 K CB 0.836 33.312 32.500 -0.040 0.000 0.925 125 K HN 0.976 nan 8.250 nan 0.000 0.487 126 A N 3.266 125.982 122.820 -0.174 0.000 2.546 126 A HA 0.133 4.454 4.320 0.002 0.000 0.243 126 A C 0.143 177.562 177.584 -0.275 0.000 1.063 126 A CA 0.419 52.254 52.037 -0.338 0.000 0.757 126 A CB -0.678 18.114 19.000 -0.347 0.000 0.991 126 A HN 0.943 nan 8.150 nan 0.000 0.503 127 H N -0.670 118.029 119.070 -0.618 0.000 2.960 127 H HA 0.694 5.251 4.556 0.002 0.000 0.323 127 H C -1.717 173.153 175.328 -0.764 0.000 1.326 127 H CA -1.071 54.589 56.048 -0.647 0.000 1.124 127 H CB 0.551 30.062 29.762 -0.417 0.000 1.853 127 H HN 0.431 nan 8.280 nan 0.000 0.536 128 Y N 0.390 120.301 120.300 -0.647 0.000 2.310 128 Y HA 0.184 4.735 4.550 0.001 0.000 0.326 128 Y C 0.717 176.092 175.900 -0.874 0.000 1.151 128 Y CA -0.576 57.017 58.100 -0.844 0.000 1.195 128 Y CB 0.893 38.602 38.460 -1.252 0.000 1.210 128 Y HN 0.736 nan 8.280 nan 0.000 0.483 129 D N 0.489 120.554 120.400 -0.559 0.000 2.234 129 D HA -0.092 4.549 4.640 0.002 0.000 0.205 129 D C 0.038 175.926 176.300 -0.687 0.000 0.962 129 D CA 0.887 54.582 54.000 -0.508 0.000 0.855 129 D CB -0.222 40.487 40.800 -0.151 0.000 0.951 129 D HN 0.528 nan 8.370 nan 0.000 0.500 130 Y N -0.669 119.265 120.300 -0.610 0.000 2.314 130 Y HA 0.413 4.964 4.550 0.001 0.000 0.334 130 Y C 0.062 175.695 175.900 -0.444 0.000 1.266 130 Y CA -1.513 56.313 58.100 -0.456 0.000 1.391 130 Y CB -0.115 38.241 38.460 -0.173 0.000 1.306 130 Y HN -0.334 nan 8.280 nan 0.000 0.558 131 F N 1.191 121.200 119.950 0.099 0.000 2.382 131 F HA 0.542 5.070 4.527 0.002 0.000 0.331 131 F C 0.813 176.635 175.800 0.036 0.000 1.121 131 F CA -0.552 57.439 58.000 -0.015 0.000 1.183 131 F CB 0.495 39.459 39.000 -0.060 0.000 1.207 131 F HN 0.813 nan 8.300 nan 0.000 0.555 132 A N 1.688 124.562 122.820 0.090 0.000 2.386 132 A HA 0.130 4.451 4.320 0.002 0.000 0.248 132 A C 1.509 179.035 177.584 -0.097 0.000 1.082 132 A CA -0.308 51.707 52.037 -0.036 0.000 0.789 132 A CB -0.019 18.850 19.000 -0.219 0.000 1.025 132 A HN 0.964 nan 8.150 nan 0.000 0.490 133 E N 0.057 120.255 120.200 -0.003 0.000 2.147 133 E HA -0.283 4.068 4.350 0.002 0.000 0.199 133 E C 1.562 178.170 176.600 0.015 0.000 1.005 133 E CA 1.962 58.379 56.400 0.028 0.000 0.810 133 E CB -0.232 29.511 29.700 0.071 0.000 0.736 133 E HN 0.934 nan 8.360 nan 0.000 0.460 134 H N -1.120 117.989 119.070 0.065 0.000 2.524 134 H HA 0.061 4.618 4.556 0.002 0.000 0.282 134 H C 0.900 176.243 175.328 0.025 0.000 1.016 134 H CA 0.696 56.769 56.048 0.040 0.000 1.270 134 H CB -0.016 29.767 29.762 0.036 0.000 1.394 134 H HN -0.079 nan 8.280 nan 0.000 0.568 135 S N 0.501 116.082 115.700 -0.198 0.000 2.565 135 S HA 0.120 4.591 4.470 0.002 0.000 0.276 135 S C 1.257 175.803 174.600 -0.091 0.000 1.326 135 S CA -0.702 57.418 58.200 -0.134 0.000 1.045 135 S CB 1.149 64.220 63.200 -0.215 0.000 0.918 135 S HN 0.466 nan 8.310 nan 0.000 0.505 136 R N 2.308 122.752 120.500 -0.094 0.000 2.159 136 R HA -0.056 4.285 4.340 0.002 0.000 0.237 136 R C 1.919 178.136 176.300 -0.137 0.000 1.131 136 R CA 1.505 57.550 56.100 -0.091 0.000 0.982 136 R CB -0.346 29.902 30.300 -0.086 0.000 0.868 136 R HN 0.566 nan 8.270 nan 0.000 0.453 137 S N 0.321 115.857 115.700 -0.274 0.000 2.522 137 S HA 0.025 4.496 4.470 0.002 0.000 0.227 137 S C 1.775 176.302 174.600 -0.122 0.000 0.986 137 S CA 0.639 58.617 58.200 -0.370 0.000 0.929 137 S CB 0.365 62.906 63.200 -1.098 0.000 0.769 137 S HN 0.408 nan 8.310 nan 0.000 0.529 138 A N 1.424 124.223 122.820 -0.034 0.000 2.067 138 A HA 0.223 4.544 4.320 0.002 0.000 0.219 138 A C 2.225 179.848 177.584 0.064 0.000 1.158 138 A CA 1.246 53.332 52.037 0.081 0.000 0.661 138 A CB -0.665 18.375 19.000 0.066 0.000 0.801 138 A HN 0.492 nan 8.150 nan 0.000 0.452 139 A N -0.403 122.432 122.820 0.025 0.000 2.015 139 A HA -0.067 4.254 4.320 0.002 0.000 0.219 139 A C 1.212 178.819 177.584 0.038 0.000 1.163 139 A CA 1.508 53.562 52.037 0.028 0.000 0.646 139 A CB -0.256 18.748 19.000 0.007 0.000 0.806 139 A HN 0.478 nan 8.150 nan 0.000 0.448 140 N N 0.279 119.006 118.700 0.044 0.000 2.791 140 N HA 0.131 4.872 4.740 0.002 0.000 0.265 140 N C -1.118 174.447 175.510 0.091 0.000 1.580 140 N CA -0.482 52.599 53.050 0.052 0.000 0.809 140 N CB -0.081 38.436 38.487 0.050 0.000 1.178 140 N HN 0.203 nan 8.380 nan 0.000 0.499 141 N N 0.745 119.510 118.700 0.110 0.000 2.424 141 N HA 0.229 4.971 4.740 0.002 0.000 0.257 141 N C -0.150 175.444 175.510 0.139 0.000 1.250 141 N CA -0.028 53.146 53.050 0.206 0.000 0.946 141 N CB 0.889 39.497 38.487 0.203 0.000 1.175 141 N HN 0.361 nan 8.380 nan 0.000 0.477 142 R N 1.114 121.732 120.500 0.197 0.000 2.623 142 R HA 0.113 4.455 4.340 0.002 0.000 0.271 142 R C 1.253 177.652 176.300 0.165 0.000 1.043 142 R CA 0.261 56.448 56.100 0.145 0.000 1.083 142 R CB 0.413 30.791 30.300 0.130 0.000 0.974 142 R HN 0.643 nan 8.270 nan 0.000 0.436 143 I N -2.569 117.921 120.570 -0.133 0.000 4.471 143 I HA 0.232 4.403 4.170 0.002 0.000 0.326 143 I C -0.158 175.358 176.117 -1.003 0.000 1.300 143 I CA -0.281 60.732 61.300 -0.478 0.000 1.237 143 I CB 0.794 38.390 38.000 -0.673 0.000 1.195 143 I HN 0.487 nan 8.210 nan 0.000 0.427 144 S N -0.097 115.131 115.700 -0.785 0.000 2.567 144 S HA 0.636 5.107 4.470 0.002 0.000 0.270 144 S C -0.591 173.761 174.600 -0.414 0.000 1.152 144 S CA -0.530 57.165 58.200 -0.843 0.000 0.835 144 S CB 2.096 65.012 63.200 -0.473 0.000 1.115 144 S HN 0.101 nan 8.310 nan 0.000 0.459 145 T N 1.725 115.898 114.554 -0.635 0.000 2.886 145 T HA 0.666 5.017 4.350 0.002 0.000 0.292 145 T C -1.539 172.826 174.700 -0.559 0.000 1.012 145 T CA -0.496 61.280 62.100 -0.539 0.000 0.982 145 T CB 1.404 69.794 68.868 -0.797 0.000 1.018 145 T HN 0.713 nan 8.240 nan 0.000 0.451 146 L N 4.263 125.307 121.223 -0.299 0.000 2.325 146 L HA 0.760 5.102 4.340 0.002 0.000 0.281 146 L C -0.692 176.062 176.870 -0.194 0.000 1.004 146 L CA -0.332 54.422 54.840 -0.144 0.000 0.823 146 L CB 1.137 43.194 42.059 -0.004 0.000 1.236 146 L HN 0.499 nan 8.230 nan 0.000 0.415 150 L N 2.498 123.902 121.223 0.301 0.000 2.640 150 L HA 0.252 4.593 4.340 0.002 0.000 0.230 150 L C 0.335 177.308 176.870 0.172 0.000 1.123 150 L CA 0.195 55.152 54.840 0.196 0.000 0.900 150 L CB 0.046 42.212 42.059 0.178 0.000 1.146 150 L HN 0.690 nan 8.230 nan 0.000 0.484 151 N N -2.099 116.741 118.700 0.234 0.000 3.020 151 N HA 0.187 4.928 4.740 0.002 0.000 0.248 151 N C -1.683 173.928 175.510 0.168 0.000 1.480 151 N CA -0.651 52.506 53.050 0.179 0.000 0.874 151 N CB 1.320 39.936 38.487 0.214 0.000 1.433 151 N HN -0.274 nan 8.380 nan 0.000 0.530 152 D N 0.044 120.516 120.400 0.120 0.000 2.210 152 D HA 0.392 5.033 4.640 0.002 0.000 0.249 152 D C -0.375 175.983 176.300 0.097 0.000 1.062 152 D CA -0.119 53.933 54.000 0.087 0.000 0.891 152 D CB 2.069 42.906 40.800 0.061 0.000 1.186 152 D HN 0.268 nan 8.370 nan 0.000 0.432 153 V N 2.471 122.426 119.914 0.067 0.000 2.357 153 V HA 0.063 4.184 4.120 0.002 0.000 0.284 153 V C 1.565 177.686 176.094 0.045 0.000 1.018 153 V CA -0.526 61.814 62.300 0.066 0.000 0.841 153 V CB 1.553 33.403 31.823 0.045 0.000 0.991 153 V HN 0.590 nan 8.190 nan 0.000 0.437 154 E N 3.787 124.017 120.200 0.050 0.000 2.049 154 E HA -0.179 4.172 4.350 0.002 0.000 0.198 154 E C 0.687 177.304 176.600 0.027 0.000 1.007 154 E CA 1.618 58.041 56.400 0.038 0.000 0.809 154 E CB 0.348 30.071 29.700 0.038 0.000 0.749 154 E HN 0.776 nan 8.360 nan 0.000 0.450 155 E N -1.760 118.453 120.200 0.020 0.000 2.321 155 E HA 0.425 4.776 4.350 0.002 0.000 0.281 155 E C -0.654 175.939 176.600 -0.012 0.000 0.910 155 E CA 0.013 56.418 56.400 0.009 0.000 0.770 155 E CB 1.607 31.310 29.700 0.006 0.000 1.225 155 E HN 0.382 nan 8.360 nan 0.000 0.417 156 G N 1.693 110.471 108.800 -0.037 0.000 2.587 156 G HA2 0.117 4.078 3.960 0.002 0.000 0.212 156 G HA3 0.117 4.078 3.960 0.002 0.000 0.212 156 G C 0.682 175.517 174.900 -0.109 0.000 1.327 156 G CA 0.151 45.200 45.100 -0.085 0.000 0.898 156 G HN 1.649 nan 8.290 nan 0.000 0.551 157 G N -1.108 107.617 108.800 -0.125 0.000 2.159 157 G HA2 0.002 3.963 3.960 0.002 0.000 0.256 157 G HA3 0.002 3.963 3.960 0.002 0.000 0.256 157 G C 0.474 175.284 174.900 -0.150 0.000 0.977 157 G CA 1.600 46.624 45.100 -0.126 0.000 0.652 157 G HN 2.083 nan 8.290 nan 0.000 0.531 158 E N 0.965 121.029 120.200 -0.227 0.000 2.398 158 E HA 0.314 4.665 4.350 0.002 0.000 0.263 158 E C -0.299 176.266 176.600 -0.058 0.000 1.046 158 E CA 0.181 56.437 56.400 -0.241 0.000 0.908 158 E CB 0.312 29.701 29.700 -0.519 0.000 0.963 158 E HN 0.142 nan 8.360 nan 0.000 0.431 159 T N 3.968 118.533 114.554 0.018 0.000 2.729 159 T HA 0.380 4.732 4.350 0.002 0.000 0.296 159 T C -0.279 174.380 174.700 -0.069 0.000 0.928 159 T CA -0.471 61.609 62.100 -0.033 0.000 1.045 159 T CB -0.606 68.343 68.868 0.135 0.000 0.902 159 T HN 0.405 nan 8.240 nan 0.000 0.500 160 F N 0.722 120.470 119.950 -0.337 0.000 2.546 160 F HA 0.815 5.343 4.527 0.001 0.000 0.320 160 F C -1.287 174.235 175.800 -0.463 0.000 1.076 160 F CA -2.116 55.729 58.000 -0.258 0.000 0.928 160 F CB 1.028 39.908 39.000 -0.199 0.000 1.189 160 F HN 0.287 nan 8.300 nan 0.000 0.465 161 F N 3.583 123.496 119.950 -0.062 0.000 2.359 161 F HA 0.407 4.936 4.527 0.003 0.000 0.369 161 F C -1.818 173.969 175.800 -0.023 0.000 1.084 161 F CA -1.953 55.955 58.000 -0.152 0.000 1.096 161 F CB 1.431 40.295 39.000 -0.227 0.000 1.335 161 F HN 0.347 nan 8.300 nan 0.000 0.457 162 P HA -0.103 nan 4.420 nan 0.000 0.225 162 P C 0.813 178.165 177.300 0.086 0.000 1.156 162 P CA 1.109 64.312 63.100 0.172 0.000 0.787 162 P CB 0.301 32.120 31.700 0.198 0.000 0.802 163 K N -0.452 119.989 120.400 0.068 0.000 2.432 163 K HA 0.115 4.436 4.320 0.002 0.000 0.196 163 K C 1.755 178.372 176.600 0.028 0.000 1.038 163 K CA 0.615 56.934 56.287 0.053 0.000 0.986 163 K CB -0.081 32.461 32.500 0.070 0.000 0.782 163 K HN 0.235 nan 8.250 nan 0.000 0.485 164 L N -0.230 120.989 121.223 -0.006 0.000 2.701 164 L HA 0.135 4.476 4.340 0.002 0.000 0.238 164 L C 0.025 176.839 176.870 -0.094 0.000 1.106 164 L CA -0.252 54.509 54.840 -0.131 0.000 0.898 164 L CB 0.103 41.902 42.059 -0.433 0.000 1.188 164 L HN 0.144 nan 8.230 nan 0.000 0.508 165 N N 1.217 119.914 118.700 -0.004 0.000 2.754 165 N HA -0.188 4.553 4.740 0.002 0.000 0.248 165 N C -0.739 174.781 175.510 0.017 0.000 1.093 165 N CA 0.606 53.669 53.050 0.021 0.000 0.699 165 N CB -0.905 37.594 38.487 0.020 0.000 1.016 165 N HN 0.134 nan 8.380 nan 0.000 0.552 166 L N 0.273 121.513 121.223 0.028 0.000 2.365 166 L HA 0.728 5.069 4.340 0.002 0.000 0.273 166 L C -0.136 176.850 176.870 0.194 0.000 1.000 166 L CA -0.492 54.373 54.840 0.040 0.000 0.819 166 L CB 1.926 43.887 42.059 -0.164 0.000 1.284 166 L HN 0.208 nan 8.230 nan 0.000 0.418 167 S N 3.423 119.240 115.700 0.195 0.000 2.542 167 S HA 0.891 5.362 4.470 0.002 0.000 0.293 167 S C -1.096 173.666 174.600 0.271 0.000 1.089 167 S CA -0.753 57.592 58.200 0.240 0.000 0.961 167 S CB 1.834 65.143 63.200 0.182 0.000 1.062 167 S HN 0.445 nan 8.310 nan 0.000 0.483 168 V N 3.355 123.429 119.914 0.265 0.000 2.448 168 V HA 0.446 4.567 4.120 0.002 0.000 0.295 168 V C -0.332 175.871 176.094 0.181 0.000 1.025 168 V CA -0.624 61.841 62.300 0.276 0.000 0.859 168 V CB 1.285 33.304 31.823 0.327 0.000 0.988 168 V HN 0.948 nan 8.190 nan 0.000 0.431 169 H N 4.372 123.419 119.070 -0.039 0.000 2.487 169 H HA 0.322 4.879 4.556 0.003 0.000 0.333 169 H C -2.302 172.779 175.328 -0.412 0.000 1.114 169 H CA -1.834 54.125 56.048 -0.149 0.000 1.310 169 H CB 2.054 31.763 29.762 -0.089 0.000 1.462 169 H HN 0.421 nan 8.280 nan 0.000 0.516 170 P HA 0.055 nan 4.420 nan 0.000 0.268 170 P C -0.376 176.679 177.300 -0.409 0.000 1.204 170 P CA 0.085 62.628 63.100 -0.929 0.000 0.768 170 P CB 0.556 32.006 31.700 -0.417 0.000 0.842 171 R N 2.030 122.338 120.500 -0.320 0.000 2.508 171 R HA 0.249 4.590 4.340 0.002 0.000 0.283 171 R C -0.953 175.416 176.300 0.114 0.000 1.120 171 R CA -0.813 55.272 56.100 -0.026 0.000 0.958 171 R CB 0.875 31.179 30.300 0.007 0.000 1.215 171 R HN 0.243 nan 8.270 nan 0.000 0.427 172 K N 2.890 123.358 120.400 0.114 0.000 2.491 172 K HA 0.358 4.679 4.320 0.002 0.000 0.279 172 K C 0.062 176.743 176.600 0.135 0.000 1.026 172 K CA 1.688 58.061 56.287 0.143 0.000 1.070 172 K CB 0.021 32.579 32.500 0.097 0.000 0.887 172 K HN 0.898 nan 8.250 nan 0.000 0.481 176 V N 1.392 121.374 119.914 0.114 0.000 2.487 176 V HA 0.695 4.816 4.120 0.002 0.000 0.298 176 V C -1.247 175.004 176.094 0.262 0.000 1.028 176 V CA -0.531 61.917 62.300 0.247 0.000 0.860 176 V CB 1.316 33.346 31.823 0.345 0.000 0.991 176 V HN 1.318 nan 8.190 nan 0.000 0.427 177 Y N 8.425 128.805 120.300 0.134 0.000 2.361 177 Y HA 0.796 5.346 4.550 0.001 0.000 0.332 177 Y C -0.771 175.239 175.900 0.183 0.000 1.101 177 Y CA -1.094 57.038 58.100 0.054 0.000 1.137 177 Y CB 1.511 39.954 38.460 -0.028 0.000 1.207 177 Y HN 0.680 nan 8.280 nan 0.000 0.463 178 F N 2.513 121.970 119.950 -0.822 0.000 2.654 178 F HA 0.650 5.178 4.527 0.002 0.000 0.308 178 F C -1.602 173.785 175.800 -0.687 0.000 1.108 178 F CA -1.184 56.466 58.000 -0.582 0.000 0.957 178 F CB 1.409 40.337 39.000 -0.119 0.000 1.309 178 F HN 0.547 nan 8.300 nan 0.000 0.446 179 E N 0.850 120.928 120.200 -0.202 0.000 2.369 179 E HA 0.619 4.970 4.350 0.002 0.000 0.270 179 E C -1.908 174.722 176.600 0.050 0.000 0.909 179 E CA -1.120 55.062 56.400 -0.363 0.000 0.775 179 E CB 2.700 32.254 29.700 -0.244 0.000 1.270 179 E HN 0.876 nan 8.360 nan 0.000 0.445 180 Y N -0.330 120.039 120.300 0.115 0.000 2.810 180 Y HA 0.416 4.967 4.550 0.002 0.000 0.272 180 Y C -1.061 174.905 175.900 0.110 0.000 0.938 180 Y CA -1.073 57.159 58.100 0.220 0.000 1.129 180 Y CB -0.093 38.574 38.460 0.345 0.000 1.192 180 Y HN 0.530 nan 8.280 nan 0.000 0.630 181 F N 1.518 121.295 119.950 -0.289 0.000 2.908 181 F HA 0.520 5.048 4.527 0.001 0.000 0.328 181 F C -0.903 174.726 175.800 -0.285 0.000 1.211 181 F CA -1.824 56.023 58.000 -0.255 0.000 1.291 181 F CB -0.328 38.511 39.000 -0.269 0.000 0.962 181 F HN 0.088 nan 8.300 nan 0.000 0.505 182 Y N 0.489 120.775 120.300 -0.022 0.000 2.301 182 Y HA 0.177 4.728 4.550 0.002 0.000 0.328 182 Y C 1.941 177.746 175.900 -0.160 0.000 1.242 182 Y CA 0.166 58.209 58.100 -0.095 0.000 1.323 182 Y CB 0.757 39.210 38.460 -0.012 0.000 1.266 182 Y HN 0.226 nan 8.280 nan 0.000 0.527 183 Q N 0.479 120.281 119.800 0.004 0.000 2.123 183 Q HA -0.139 4.202 4.340 0.002 0.000 0.199 183 Q C -0.030 175.973 176.000 0.004 0.000 0.966 183 Q CA 0.992 56.768 55.803 -0.044 0.000 0.845 183 Q CB 0.142 28.848 28.738 -0.054 0.000 0.907 183 Q HN 0.631 nan 8.270 nan 0.000 0.439 184 D N -0.008 120.420 120.400 0.046 0.000 2.352 184 D HA -0.036 4.606 4.640 0.002 0.000 0.245 184 D C 0.466 176.783 176.300 0.029 0.000 1.224 184 D CA 0.040 54.052 54.000 0.021 0.000 0.879 184 D CB 1.301 42.100 40.800 -0.002 0.000 1.057 184 D HN 0.087 nan 8.370 nan 0.000 0.491 185 Q N 2.229 122.033 119.800 0.007 0.000 2.226 185 Q HA -0.120 4.221 4.340 0.002 0.000 0.204 185 Q C 1.486 177.492 176.000 0.011 0.000 0.975 185 Q CA 1.342 57.140 55.803 -0.008 0.000 0.866 185 Q CB -0.017 28.706 28.738 -0.026 0.000 0.915 185 Q HN 0.417 nan 8.270 nan 0.000 0.440 186 S N -0.277 115.432 115.700 0.016 0.000 2.399 186 S HA -0.080 4.391 4.470 0.002 0.000 0.231 186 S C 1.659 176.279 174.600 0.033 0.000 1.022 186 S CA 1.021 59.239 58.200 0.029 0.000 0.983 186 S CB -0.199 63.014 63.200 0.020 0.000 0.803 186 S HN 0.399 nan 8.310 nan 0.000 0.480 187 L N 1.561 122.780 121.223 -0.007 0.000 2.072 187 L HA -0.090 4.252 4.340 0.002 0.000 0.205 187 L C 2.141 179.068 176.870 0.095 0.000 1.079 187 L CA 0.809 55.605 54.840 -0.073 0.000 0.752 187 L CB -0.678 41.143 42.059 -0.397 0.000 0.906 187 L HN 0.256 nan 8.230 nan 0.000 0.436 188 N N 0.383 119.191 118.700 0.180 0.000 2.166 188 N HA -0.192 4.549 4.740 0.002 0.000 0.186 188 N C 1.666 177.344 175.510 0.280 0.000 1.019 188 N CA 1.245 54.459 53.050 0.274 0.000 0.856 188 N CB -0.197 38.308 38.487 0.030 0.000 0.993 188 N HN 0.436 nan 8.380 nan 0.000 0.426 189 E N 0.501 120.795 120.200 0.157 0.000 2.268 189 E HA -0.023 4.328 4.350 0.002 0.000 0.195 189 E C 1.585 178.397 176.600 0.354 0.000 0.995 189 E CA 0.268 56.795 56.400 0.212 0.000 0.836 189 E CB -0.051 29.738 29.700 0.150 0.000 0.763 189 E HN 0.334 nan 8.360 nan 0.000 0.491 190 L N 0.766 122.132 121.223 0.239 0.000 2.551 190 L HA -0.056 4.285 4.340 0.002 0.000 0.228 190 L C 2.289 179.305 176.870 0.243 0.000 1.153 190 L CA 0.966 55.922 54.840 0.194 0.000 0.851 190 L CB -0.360 41.770 42.059 0.118 0.000 0.959 190 L HN 0.215 nan 8.230 nan 0.000 0.451 191 T N -2.628 112.138 114.554 0.352 0.000 3.169 191 T HA 0.046 4.398 4.350 0.002 0.000 0.250 191 T C 0.645 175.579 174.700 0.389 0.000 1.111 191 T CA -0.421 61.932 62.100 0.421 0.000 1.010 191 T CB -0.332 68.864 68.868 0.546 0.000 0.984 191 T HN 0.040 nan 8.240 nan 0.000 0.537 192 L N 4.611 125.999 121.223 0.275 0.000 2.640 192 L HA 0.149 4.490 4.340 0.002 0.000 0.280 192 L C 0.097 176.804 176.870 -0.272 0.000 1.229 192 L CA 0.742 55.501 54.840 -0.134 0.000 0.919 192 L CB -0.181 41.743 42.059 -0.224 0.000 1.168 192 L HN 0.572 nan 8.230 nan 0.000 0.496 193 H N 2.930 121.609 119.070 -0.651 0.000 3.046 193 H HA 0.776 5.333 4.556 0.002 0.000 0.361 193 H C -0.679 174.140 175.328 -0.848 0.000 1.235 193 H CA -0.622 54.804 56.048 -1.037 0.000 1.146 193 H CB 1.128 29.952 29.762 -1.562 0.000 1.859 193 H HN 0.678 nan 8.280 nan 0.000 0.548 194 G N -0.673 107.232 108.800 -1.492 0.000 2.730 194 G HA2 0.562 4.523 3.960 0.002 0.000 0.289 194 G HA3 0.562 4.523 3.960 0.002 0.000 0.289 194 G C -0.932 172.964 174.900 -1.675 0.000 1.341 194 G CA -0.716 43.444 45.100 -1.566 0.000 0.932 194 G HN 0.770 nan 8.290 nan 0.000 0.481 195 G N -0.570 107.126 108.800 -1.841 0.000 2.502 195 G HA2 0.696 4.657 3.960 0.002 0.000 0.311 195 G HA3 0.696 4.657 3.960 0.002 0.000 0.311 195 G C 0.159 174.839 174.900 -0.365 0.000 1.270 195 G CA 0.370 44.840 45.100 -1.050 0.000 0.948 195 G HN 1.019 nan 8.290 nan 0.000 0.487 196 A N 4.773 127.561 122.820 -0.052 0.000 2.425 196 A HA 0.678 4.999 4.320 0.002 0.000 0.242 196 A C -1.841 175.652 177.584 -0.152 0.000 1.077 196 A CA -1.035 50.940 52.037 -0.103 0.000 0.781 196 A CB 0.139 19.023 19.000 -0.192 0.000 1.020 196 A HN 0.518 nan 8.150 nan 0.000 0.494 197 P HA 0.123 nan 4.420 nan 0.000 0.266 197 P C -0.323 176.933 177.300 -0.074 0.000 1.195 197 P CA 0.017 63.066 63.100 -0.085 0.000 0.768 197 P CB 0.307 31.968 31.700 -0.065 0.000 0.838 198 V N 3.374 123.266 119.914 -0.037 0.000 2.572 198 V HA 0.040 4.161 4.120 0.002 0.000 0.291 198 V C 1.780 177.868 176.094 -0.011 0.000 1.039 198 V CA 1.086 63.378 62.300 -0.014 0.000 1.055 198 V CB 0.253 32.093 31.823 0.029 0.000 0.969 198 V HN 0.785 nan 8.190 nan 0.000 0.482 199 T N 1.110 115.656 114.554 -0.013 0.000 2.969 199 T HA 0.304 4.655 4.350 0.002 0.000 0.250 199 T C 0.387 175.088 174.700 0.003 0.000 1.021 199 T CA -0.097 61.997 62.100 -0.010 0.000 1.003 199 T CB 0.314 69.170 68.868 -0.021 0.000 1.040 199 T HN 0.536 nan 8.240 nan 0.000 0.492 200 K N 0.766 121.172 120.400 0.011 0.000 2.513 200 K HA 0.567 4.888 4.320 0.002 0.000 0.251 200 K C 0.187 176.808 176.600 0.035 0.000 0.939 200 K CA -0.461 55.838 56.287 0.021 0.000 0.793 200 K CB 2.244 34.755 32.500 0.018 0.000 1.241 200 K HN 0.291 nan 8.250 nan 0.000 0.431 201 G N 2.321 111.148 108.800 0.045 0.000 2.488 201 G HA2 -0.262 3.699 3.960 0.002 0.000 0.237 201 G HA3 -0.262 3.699 3.960 0.002 0.000 0.237 201 G C -1.028 173.918 174.900 0.078 0.000 1.209 201 G CA 0.258 45.398 45.100 0.067 0.000 0.929 201 G HN 0.821 nan 8.290 nan 0.000 0.578 202 E N -0.759 119.506 120.200 0.109 0.000 2.392 202 E HA 0.678 5.029 4.350 0.002 0.000 0.279 202 E C -0.982 175.703 176.600 0.142 0.000 0.964 202 E CA -0.974 55.488 56.400 0.103 0.000 0.777 202 E CB 2.023 31.795 29.700 0.120 0.000 1.249 202 E HN 0.678 nan 8.360 nan 0.000 0.449 203 K N 2.542 122.997 120.400 0.093 0.000 2.323 203 K HA 0.391 4.712 4.320 0.002 0.000 0.259 203 K C -1.861 174.798 176.600 0.098 0.000 0.947 203 K CA -0.669 55.728 56.287 0.184 0.000 0.819 203 K CB 1.029 33.653 32.500 0.205 0.000 1.109 203 K HN 0.543 nan 8.250 nan 0.000 0.429 204 W N 6.088 127.518 121.300 0.217 0.000 2.587 204 W HA 0.478 5.139 4.660 0.001 0.000 0.324 204 W C -0.260 176.383 176.519 0.207 0.000 1.040 204 W CA -0.623 56.831 57.345 0.182 0.000 1.222 204 W CB 1.232 30.762 29.460 0.116 0.000 1.381 204 W HN 0.426 nan 8.180 nan 0.000 0.483 205 I N 0.809 121.612 120.570 0.387 0.000 2.828 205 I HA 0.967 5.138 4.170 0.002 0.000 0.302 205 I C -0.612 175.606 176.117 0.169 0.000 1.101 205 I CA -1.453 59.996 61.300 0.248 0.000 1.031 205 I CB 2.055 40.175 38.000 0.200 0.000 1.231 205 I HN 0.374 nan 8.210 nan 0.000 0.427 206 A N 2.780 125.638 122.820 0.064 0.000 2.337 206 A HA 0.855 5.176 4.320 0.002 0.000 0.329 206 A C -0.152 177.357 177.584 -0.126 0.000 1.146 206 A CA -0.414 51.621 52.037 -0.002 0.000 0.800 206 A CB 1.263 20.264 19.000 0.002 0.000 1.220 206 A HN 0.889 nan 8.150 nan 0.000 0.472 207 T N -0.383 114.027 114.554 -0.241 0.000 2.887 207 T HA 0.648 4.999 4.350 0.002 0.000 0.288 207 T C -0.683 173.727 174.700 -0.484 0.000 1.021 207 T CA -0.669 61.120 62.100 -0.520 0.000 1.000 207 T CB 1.685 69.884 68.868 -1.115 0.000 1.034 207 T HN 0.643 nan 8.240 nan 0.000 0.467 208 Q N 1.774 121.302 119.800 -0.453 0.000 2.327 208 Q HA 0.435 4.776 4.340 0.002 0.000 0.270 208 Q C -1.856 173.962 176.000 -0.303 0.000 1.022 208 Q CA -0.561 55.087 55.803 -0.258 0.000 0.773 208 Q CB 0.961 29.647 28.738 -0.087 0.000 1.251 208 Q HN 0.753 nan 8.270 nan 0.000 0.457 209 W N 4.282 125.572 121.300 -0.017 0.000 2.433 209 W HA 0.595 5.256 4.660 0.002 0.000 0.315 209 W C -0.800 175.676 176.519 -0.072 0.000 1.087 209 W CA -0.789 56.512 57.345 -0.073 0.000 1.205 209 W CB 1.546 30.941 29.460 -0.108 0.000 1.288 209 W HN 0.341 nan 8.180 nan 0.000 0.504 210 V N 5.456 125.449 119.914 0.131 0.000 2.513 210 V HA 0.452 4.573 4.120 0.002 0.000 0.299 210 V C 0.429 176.543 176.094 0.033 0.000 1.035 210 V CA -1.045 61.296 62.300 0.069 0.000 0.889 210 V CB 1.599 33.434 31.823 0.021 0.000 0.988 210 V HN 0.340 nan 8.190 nan 0.000 0.440 211 R N 2.410 122.944 120.500 0.057 0.000 2.549 211 R HA 0.430 4.771 4.340 0.002 0.000 0.267 211 R C 1.315 177.630 176.300 0.025 0.000 1.045 211 R CA -0.684 55.430 56.100 0.024 0.000 1.115 211 R CB 0.608 30.931 30.300 0.038 0.000 1.121 211 R HN 0.680 nan 8.270 nan 0.000 0.543 212 R N 0.329 120.769 120.500 -0.100 0.000 2.083 212 R HA -0.083 4.258 4.340 0.002 0.000 0.237 212 R C 0.850 177.157 176.300 0.011 0.000 1.137 212 R CA 1.930 57.921 56.100 -0.181 0.000 0.951 212 R CB -0.261 29.901 30.300 -0.230 0.000 0.851 212 R HN 0.678 nan 8.270 nan 0.000 0.434 213 G N -1.047 107.687 108.800 -0.110 0.000 2.887 213 G HA2 0.299 4.260 3.960 0.002 0.000 0.277 213 G HA3 0.299 4.260 3.960 0.002 0.000 0.277 213 G C -0.826 173.614 174.900 -0.767 0.000 1.346 213 G CA -0.156 44.734 45.100 -0.350 0.000 1.058 213 G HN 0.353 nan 8.290 nan 0.000 0.535 214 T N -2.666 111.486 114.554 -0.671 0.000 2.903 214 T HA 0.299 4.650 4.350 0.002 0.000 0.314 214 T C -0.775 173.875 174.700 -0.084 0.000 1.078 214 T CA 0.156 62.017 62.100 -0.399 0.000 1.114 214 T CB 0.859 69.623 68.868 -0.173 0.000 0.987 214 T HN 0.523 nan 8.240 nan 0.000 0.548 215 Y N 1.809 122.046 120.300 -0.104 0.000 2.346 215 Y HA 0.438 4.989 4.550 0.002 0.000 0.332 215 Y C 0.341 176.237 175.900 -0.007 0.000 0.985 215 Y CA -0.997 57.081 58.100 -0.037 0.000 1.112 215 Y CB 0.983 39.454 38.460 0.017 0.000 1.170 215 Y HN 1.087 nan 8.280 nan 0.000 0.447 216 K N 0.000 120.072 120.400 -0.547 0.000 2.780 216 K HA 0.000 4.321 4.320 0.002 0.000 0.191 216 K CA 0.000 56.046 56.287 -0.402 0.000 0.838 216 K CB 0.000 32.172 32.500 -0.546 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543