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 1bry_1_Z DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAT TTSYGVFIKN LREALPYERK VYNIPLLRSS ISGSGRYTLL DATA SEQUENCE HLTNYADETI SVAVDVTNVY IMGYLAGDVS YFFNEASATE AAKFVFKDAK DATA SEQUENCE KKVTLPYSGN YERLQTAAGK IRENIPLGLP ALDSAITTLY YYTASSAASA DATA SEQUENCE LLVLIQSTAE SARYKFIEQQ IGKRVDKTFL PSLATISLEN NWSALSKQIQ DATA SEQUENCE IASTNNGQFE SPVVLIDGNN QRVSITNASA RVVTSNIALL LNRNNIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.412 176.300 0.187 0.000 2.045 1 D CA 0.000 54.111 54.000 0.185 0.000 0.868 1 D CB 0.000 40.985 40.800 0.309 0.000 0.688 2 V N -1.765 118.283 119.914 0.223 0.000 3.040 2 V HA 1.004 5.124 4.120 -0.000 0.000 0.312 2 V C -0.615 175.705 176.094 0.376 0.000 1.115 2 V CA -0.524 61.937 62.300 0.268 0.000 0.998 2 V CB 2.065 34.020 31.823 0.221 0.000 1.042 2 V HN 0.544 nan 8.190 nan 0.000 0.433 3 S N 1.716 117.647 115.700 0.385 0.000 2.564 3 S HA 0.857 5.327 4.470 -0.000 0.000 0.274 3 S C -1.881 172.832 174.600 0.189 0.000 1.124 3 S CA -0.409 57.962 58.200 0.285 0.000 0.869 3 S CB 1.707 65.037 63.200 0.217 0.000 1.105 3 S HN 1.334 nan 8.310 nan 0.000 0.472 4 F N 3.175 122.948 119.950 -0.296 0.000 2.573 4 F HA 0.627 5.154 4.527 -0.000 0.000 0.316 4 F C -0.868 174.782 175.800 -0.249 0.000 1.148 4 F CA -0.657 57.067 58.000 -0.461 0.000 0.940 4 F CB 1.551 39.787 39.000 -1.274 0.000 1.214 4 F HN 0.624 nan 8.300 nan 0.000 0.448 5 R N 6.662 126.723 120.500 -0.731 0.000 2.343 5 R HA 0.390 4.729 4.340 -0.000 0.000 0.320 5 R C 0.418 176.205 176.300 -0.855 0.000 0.956 5 R CA -0.858 54.877 56.100 -0.609 0.000 0.836 5 R CB 1.717 31.842 30.300 -0.291 0.000 1.151 5 R HN 0.637 nan 8.270 nan 0.000 0.450 6 L N 1.014 121.848 121.223 -0.648 0.000 2.141 6 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 6 L C 1.039 177.893 176.870 -0.025 0.000 1.094 6 L CA 1.406 55.982 54.840 -0.440 0.000 0.763 6 L CB -0.516 41.209 42.059 -0.556 0.000 0.908 6 L HN 0.537 nan 8.230 nan 0.000 0.437 7 S N -0.052 115.643 115.700 -0.007 0.000 2.481 7 S HA 0.321 4.791 4.470 -0.000 0.000 0.282 7 S C 1.244 175.838 174.600 -0.011 0.000 1.243 7 S CA 0.552 58.794 58.200 0.071 0.000 1.078 7 S CB -0.013 63.195 63.200 0.014 0.000 0.916 7 S HN 0.678 nan 8.310 nan 0.000 0.495 8 G N 3.172 111.975 108.800 0.005 0.000 2.159 8 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.256 8 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.256 8 G C 0.300 175.209 174.900 0.015 0.000 0.977 8 G CA 0.046 45.143 45.100 -0.006 0.000 0.652 8 G HN 1.399 nan 8.290 nan 0.000 0.531 9 A N 0.067 122.902 122.820 0.025 0.000 2.483 9 A HA 0.715 5.034 4.320 -0.000 0.000 0.238 9 A C 0.904 178.571 177.584 0.139 0.000 1.070 9 A CA 1.525 53.607 52.037 0.074 0.000 0.770 9 A CB 0.326 19.360 19.000 0.057 0.000 1.008 9 A HN 1.954 nan 8.150 nan 0.000 0.497 10 T N -1.923 112.747 114.554 0.194 0.000 2.865 10 T HA 0.495 4.845 4.350 -0.000 0.000 0.294 10 T C 0.940 175.761 174.700 0.202 0.000 1.119 10 T CA 0.126 62.319 62.100 0.155 0.000 1.007 10 T CB 0.955 69.893 68.868 0.116 0.000 1.225 10 T HN 0.411 nan 8.240 nan 0.000 0.515 11 T N 1.232 115.870 114.554 0.140 0.000 2.720 11 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 11 T C 2.015 176.823 174.700 0.179 0.000 1.037 11 T CA 2.286 64.474 62.100 0.146 0.000 1.144 11 T CB -0.798 68.118 68.868 0.080 0.000 0.864 11 T HN 0.804 nan 8.240 nan 0.000 0.444 12 T N 2.021 116.660 114.554 0.141 0.000 2.708 12 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 12 T C 2.468 177.270 174.700 0.169 0.000 1.037 12 T CA 1.658 63.834 62.100 0.127 0.000 1.146 12 T CB -0.496 68.428 68.868 0.093 0.000 0.865 12 T HN 0.626 nan 8.240 nan 0.000 0.435 13 S N 0.745 116.581 115.700 0.226 0.000 2.399 13 S HA -0.155 4.314 4.470 -0.000 0.000 0.231 13 S C 1.938 176.795 174.600 0.429 0.000 1.022 13 S CA 0.869 59.255 58.200 0.310 0.000 0.983 13 S CB -0.791 62.599 63.200 0.317 0.000 0.803 13 S HN 0.582 nan 8.310 nan 0.000 0.480 14 Y N 2.719 123.165 120.300 0.245 0.000 2.242 14 Y HA 0.175 4.725 4.550 -0.000 0.000 0.291 14 Y C 2.449 178.342 175.900 -0.012 0.000 1.137 14 Y CA 0.845 58.919 58.100 -0.044 0.000 1.181 14 Y CB -1.019 37.406 38.460 -0.058 0.000 0.989 14 Y HN 0.288 nan 8.280 nan 0.000 0.527 15 G N -0.452 108.371 108.800 0.039 0.000 2.418 15 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 15 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 15 G C 1.710 176.564 174.900 -0.076 0.000 1.158 15 G CA 1.396 46.458 45.100 -0.063 0.000 0.771 15 G HN 0.352 nan 8.290 nan 0.000 0.545 16 V N 0.579 120.509 119.914 0.026 0.000 2.295 16 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 16 V C 2.329 178.447 176.094 0.041 0.000 1.049 16 V CA 1.800 64.129 62.300 0.050 0.000 1.024 16 V CB -0.690 31.201 31.823 0.114 0.000 0.648 16 V HN 0.388 nan 8.190 nan 0.000 0.447 17 F N 0.881 120.773 119.950 -0.097 0.000 2.091 17 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 17 F C 2.185 177.840 175.800 -0.241 0.000 1.103 17 F CA 1.717 59.629 58.000 -0.147 0.000 1.228 17 F CB -0.386 38.449 39.000 -0.275 0.000 0.984 17 F HN 0.038 nan 8.300 nan 0.000 0.477 18 I N 0.865 121.024 120.570 -0.685 0.000 2.286 18 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 18 I C 2.444 178.315 176.117 -0.411 0.000 1.115 18 I CA 1.532 62.397 61.300 -0.726 0.000 1.392 18 I CB -1.469 36.151 38.000 -0.635 0.000 1.065 18 I HN 0.286 nan 8.210 nan 0.000 0.418 19 K N 1.104 121.355 120.400 -0.249 0.000 2.057 19 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 19 K C 1.853 178.383 176.600 -0.116 0.000 1.049 19 K CA 1.460 57.668 56.287 -0.131 0.000 0.931 19 K CB 0.053 32.514 32.500 -0.065 0.000 0.714 19 K HN 0.249 nan 8.250 nan 0.000 0.440 20 N N 1.403 120.029 118.700 -0.124 0.000 2.069 20 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 20 N C 1.762 177.195 175.510 -0.128 0.000 1.031 20 N CA 1.094 54.099 53.050 -0.074 0.000 0.852 20 N CB -0.561 37.931 38.487 0.009 0.000 1.018 20 N HN 0.155 nan 8.380 nan 0.000 0.423 21 L N 1.788 122.834 121.223 -0.294 0.000 2.012 21 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 21 L C 2.135 178.915 176.870 -0.150 0.000 1.073 21 L CA 1.649 56.316 54.840 -0.288 0.000 0.748 21 L CB -0.550 41.171 42.059 -0.564 0.000 0.891 21 L HN 0.052 nan 8.230 nan 0.000 0.431 22 R N -0.344 120.075 120.500 -0.135 0.000 2.091 22 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 22 R C 2.015 178.375 176.300 0.101 0.000 1.136 22 R CA 1.826 57.925 56.100 -0.003 0.000 0.959 22 R CB -0.387 29.910 30.300 -0.004 0.000 0.856 22 R HN 0.550 nan 8.270 nan 0.000 0.437 23 E N -0.071 120.143 120.200 0.023 0.000 2.482 23 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 23 E C 1.339 177.872 176.600 -0.112 0.000 1.047 23 E CA 0.503 56.887 56.400 -0.027 0.000 0.869 23 E CB 0.275 29.964 29.700 -0.018 0.000 0.836 23 E HN 0.341 nan 8.360 nan 0.000 0.520 24 A N 0.653 123.429 122.820 -0.072 0.000 2.218 24 A HA 0.117 4.437 4.320 -0.000 0.000 0.209 24 A C 0.744 178.279 177.584 -0.083 0.000 1.168 24 A CA 0.042 52.039 52.037 -0.067 0.000 0.804 24 A CB 0.035 19.019 19.000 -0.027 0.000 0.834 24 A HN 0.067 nan 8.150 nan 0.000 0.482 25 L N 0.860 122.034 121.223 -0.081 0.000 2.289 25 L HA 0.377 4.717 4.340 -0.000 0.000 0.285 25 L C -2.610 174.150 176.870 -0.184 0.000 1.049 25 L CA -2.253 52.561 54.840 -0.043 0.000 0.804 25 L CB 1.279 43.398 42.059 0.101 0.000 1.195 25 L HN -0.050 nan 8.230 nan 0.000 0.428 26 P HA 0.129 nan 4.420 nan 0.000 0.271 26 P C -1.408 175.909 177.300 0.029 0.000 1.216 26 P CA 0.075 63.077 63.100 -0.164 0.000 0.776 26 P CB 0.359 32.006 31.700 -0.087 0.000 0.881 27 Y N -0.146 120.135 120.300 -0.032 0.000 2.429 27 Y HA 0.275 4.824 4.550 -0.000 0.000 0.342 27 Y C 1.650 177.529 175.900 -0.035 0.000 1.004 27 Y CA -1.287 56.795 58.100 -0.030 0.000 1.075 27 Y CB 1.147 39.593 38.460 -0.024 0.000 1.214 27 Y HN 0.469 nan 8.280 nan 0.000 0.455 28 E N 2.443 122.719 120.200 0.128 0.000 2.112 28 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 28 E C -0.100 176.529 176.600 0.048 0.000 0.979 28 E CA 0.949 57.378 56.400 0.048 0.000 0.814 28 E CB 0.528 30.232 29.700 0.008 0.000 0.762 28 E HN 0.842 nan 8.360 nan 0.000 0.460 29 R N -1.849 118.686 120.500 0.058 0.000 3.197 29 R HA 0.318 4.658 4.340 -0.000 0.000 0.271 29 R C -1.503 174.790 176.300 -0.011 0.000 0.931 29 R CA -0.951 55.167 56.100 0.030 0.000 0.805 29 R CB 0.399 30.693 30.300 -0.010 0.000 1.572 29 R HN -0.226 nan 8.270 nan 0.000 0.462 30 K N 0.539 120.917 120.400 -0.037 0.000 2.316 30 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 30 K C -1.347 175.202 176.600 -0.084 0.000 0.934 30 K CA -1.024 55.217 56.287 -0.076 0.000 0.802 30 K CB 2.762 35.228 32.500 -0.057 0.000 1.171 30 K HN 0.272 nan 8.250 nan 0.000 0.426 31 V N 3.799 123.664 119.914 -0.082 0.000 2.444 31 V HA 0.189 4.309 4.120 -0.000 0.000 0.294 31 V C -0.856 175.227 176.094 -0.018 0.000 1.022 31 V CA -0.666 61.560 62.300 -0.123 0.000 0.850 31 V CB 0.658 32.426 31.823 -0.092 0.000 0.992 31 V HN 0.800 nan 8.190 nan 0.000 0.426 32 Y N 3.954 124.244 120.300 -0.015 0.000 3.589 32 Y HA -0.264 4.285 4.550 -0.000 0.000 0.218 32 Y C 1.335 177.228 175.900 -0.012 0.000 1.234 32 Y CA 0.886 58.984 58.100 -0.004 0.000 1.576 32 Y CB -1.959 36.508 38.460 0.012 0.000 1.487 32 Y HN 1.026 nan 8.280 nan 0.000 0.616 33 N N -0.973 117.761 118.700 0.057 0.000 2.753 33 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 33 N C -0.752 174.758 175.510 -0.000 0.000 1.097 33 N CA 1.442 54.507 53.050 0.026 0.000 0.786 33 N CB -0.981 37.532 38.487 0.044 0.000 1.137 33 N HN 0.652 nan 8.380 nan 0.000 0.566 34 I N 0.282 120.847 120.570 -0.008 0.000 2.378 34 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 34 I C -2.108 173.911 176.117 -0.163 0.000 0.992 34 I CA -2.155 59.109 61.300 -0.061 0.000 1.154 34 I CB 1.767 39.764 38.000 -0.005 0.000 1.315 34 I HN -0.142 nan 8.210 nan 0.000 0.448 35 P HA -0.021 nan 4.420 nan 0.000 0.262 35 P C -0.799 176.292 177.300 -0.349 0.000 1.182 35 P CA -0.103 62.622 63.100 -0.625 0.000 0.761 35 P CB 0.428 31.268 31.700 -1.433 0.000 0.795 36 L N 5.642 126.732 121.223 -0.222 0.000 2.265 36 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 36 L C -0.588 176.260 176.870 -0.036 0.000 1.033 36 L CA -0.284 54.492 54.840 -0.108 0.000 0.814 36 L CB -0.010 42.002 42.059 -0.079 0.000 1.203 36 L HN 0.214 nan 8.230 nan 0.000 0.423 37 L N 4.806 126.022 121.223 -0.011 0.000 2.473 37 L HA 0.265 4.604 4.340 -0.000 0.000 0.268 37 L C 0.844 177.721 176.870 0.012 0.000 1.215 37 L CA -0.525 54.347 54.840 0.052 0.000 0.823 37 L CB 0.039 42.138 42.059 0.066 0.000 1.099 37 L HN 0.577 nan 8.230 nan 0.000 0.483 38 R N 1.006 121.515 120.500 0.016 0.000 2.643 38 R HA 0.045 4.385 4.340 -0.000 0.000 0.270 38 R C 1.097 177.367 176.300 -0.050 0.000 1.061 38 R CA -0.076 56.011 56.100 -0.020 0.000 1.107 38 R CB 0.507 30.788 30.300 -0.032 0.000 0.999 38 R HN 0.677 nan 8.270 nan 0.000 0.460 39 S N 0.526 116.192 115.700 -0.055 0.000 2.355 39 S HA -0.079 4.390 4.470 -0.000 0.000 0.222 39 S C 0.743 175.298 174.600 -0.074 0.000 1.031 39 S CA 1.330 59.490 58.200 -0.066 0.000 0.993 39 S CB 0.066 63.231 63.200 -0.058 0.000 0.859 39 S HN 0.810 nan 8.310 nan 0.000 0.453 40 S N -0.400 115.255 115.700 -0.075 0.000 2.550 40 S HA 0.744 5.214 4.470 -0.000 0.000 0.270 40 S C -1.254 173.286 174.600 -0.101 0.000 1.145 40 S CA -1.006 57.140 58.200 -0.090 0.000 0.852 40 S CB 1.374 64.529 63.200 -0.074 0.000 1.119 40 S HN 0.212 nan 8.310 nan 0.000 0.465 41 I N 1.963 122.450 120.570 -0.139 0.000 2.656 41 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 41 I C -0.284 175.713 176.117 -0.199 0.000 1.144 41 I CA -0.667 60.537 61.300 -0.159 0.000 1.038 41 I CB 2.720 40.605 38.000 -0.190 0.000 1.244 41 I HN 0.908 nan 8.210 nan 0.000 0.420 42 S N 3.314 118.916 115.700 -0.165 0.000 2.651 42 S HA 0.947 5.417 4.470 -0.000 0.000 0.291 42 S C 0.268 174.737 174.600 -0.218 0.000 1.141 42 S CA 0.031 58.129 58.200 -0.171 0.000 1.027 42 S CB 1.861 65.012 63.200 -0.081 0.000 1.043 42 S HN 1.391 nan 8.310 nan 0.000 0.530 43 G N 1.500 110.130 108.800 -0.282 0.000 2.645 43 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.239 43 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.239 43 G C 0.837 175.374 174.900 -0.604 0.000 1.331 43 G CA 0.573 45.499 45.100 -0.289 0.000 0.890 43 G HN 2.007 nan 8.290 nan 0.000 0.572 44 S N -0.470 115.139 115.700 -0.152 0.000 2.442 44 S HA 0.086 4.556 4.470 -0.000 0.000 0.236 44 S C 2.520 177.073 174.600 -0.079 0.000 1.007 44 S CA 1.775 59.988 58.200 0.022 0.000 0.965 44 S CB -0.574 62.758 63.200 0.219 0.000 0.773 44 S HN 2.183 nan 8.310 nan 0.000 0.504 45 G N 1.741 110.456 108.800 -0.141 0.000 2.498 45 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 45 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 45 G C 1.458 176.208 174.900 -0.251 0.000 1.119 45 G CA 0.549 45.563 45.100 -0.144 0.000 0.766 45 G HN 0.603 nan 8.290 nan 0.000 0.552 46 R N -1.001 119.215 120.500 -0.474 0.000 2.189 46 R HA 0.057 4.397 4.340 -0.000 0.000 0.218 46 R C -0.266 175.546 176.300 -0.813 0.000 1.074 46 R CA 0.386 56.053 56.100 -0.722 0.000 0.991 46 R CB -0.078 29.581 30.300 -1.068 0.000 0.883 46 R HN 0.383 nan 8.270 nan 0.000 0.457 47 Y N -1.624 118.610 120.300 -0.110 0.000 2.509 47 Y HA 0.478 5.028 4.550 -0.000 0.000 0.341 47 Y C 0.036 175.915 175.900 -0.034 0.000 1.038 47 Y CA -0.912 57.154 58.100 -0.056 0.000 1.089 47 Y CB 2.131 40.559 38.460 -0.054 0.000 1.241 47 Y HN -0.285 nan 8.280 nan 0.000 0.468 48 T N 2.475 117.118 114.554 0.148 0.000 2.900 48 T HA 0.685 5.035 4.350 -0.000 0.000 0.303 48 T C -1.589 173.161 174.700 0.084 0.000 1.142 48 T CA -0.683 61.470 62.100 0.088 0.000 1.007 48 T CB 0.717 69.613 68.868 0.047 0.000 1.156 48 T HN 0.526 nan 8.240 nan 0.000 0.490 49 L N 3.621 124.879 121.223 0.059 0.000 2.329 49 L HA 0.650 4.990 4.340 -0.000 0.000 0.279 49 L C -1.183 175.611 176.870 -0.127 0.000 1.014 49 L CA -1.163 53.668 54.840 -0.015 0.000 0.814 49 L CB 1.552 43.611 42.059 -0.000 0.000 1.257 49 L HN 0.358 nan 8.230 nan 0.000 0.424 50 L N 2.956 124.091 121.223 -0.146 0.000 2.341 50 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 50 L C -0.217 176.510 176.870 -0.238 0.000 1.005 50 L CA -0.423 54.393 54.840 -0.040 0.000 0.818 50 L CB 1.302 43.479 42.059 0.196 0.000 1.259 50 L HN 0.392 nan 8.230 nan 0.000 0.418 51 H N 4.910 124.085 119.070 0.175 0.000 2.511 51 H HA 0.568 5.124 4.556 -0.000 0.000 0.328 51 H C -0.847 174.497 175.328 0.027 0.000 1.044 51 H CA -0.463 55.645 56.048 0.099 0.000 1.212 51 H CB 1.855 31.667 29.762 0.084 0.000 1.428 51 H HN 0.390 nan 8.280 nan 0.000 0.483 52 L N 2.954 124.220 121.223 0.071 0.000 2.356 52 L HA 0.369 4.708 4.340 -0.000 0.000 0.277 52 L C 0.007 176.831 176.870 -0.077 0.000 0.996 52 L CA -0.542 54.279 54.840 -0.031 0.000 0.822 52 L CB 2.040 44.084 42.059 -0.025 0.000 1.256 52 L HN 0.479 nan 8.230 nan 0.000 0.413 53 T N 1.465 115.927 114.554 -0.153 0.000 2.792 53 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 53 T C -0.135 174.414 174.700 -0.251 0.000 0.990 53 T CA -0.810 61.179 62.100 -0.186 0.000 0.960 53 T CB 1.428 70.199 68.868 -0.161 0.000 0.939 53 T HN 0.653 nan 8.240 nan 0.000 0.439 54 N N 1.469 120.015 118.700 -0.255 0.000 2.366 54 N HA 0.108 4.848 4.740 -0.000 0.000 0.277 54 N C 0.673 176.057 175.510 -0.210 0.000 1.275 54 N CA -0.519 52.347 53.050 -0.306 0.000 0.964 54 N CB 0.088 38.410 38.487 -0.275 0.000 1.167 54 N HN 0.375 nan 8.380 nan 0.000 0.568 55 Y N -1.207 119.024 120.300 -0.114 0.000 2.256 55 Y HA 0.026 4.575 4.550 -0.000 0.000 0.288 55 Y C 2.213 178.059 175.900 -0.089 0.000 1.155 55 Y CA 1.379 59.421 58.100 -0.098 0.000 1.203 55 Y CB -1.101 37.317 38.460 -0.069 0.000 0.980 55 Y HN 0.711 nan 8.280 nan 0.000 0.530 56 A N -0.626 122.226 122.820 0.054 0.000 2.259 56 A HA 0.097 4.417 4.320 -0.000 0.000 0.208 56 A C 0.589 178.136 177.584 -0.062 0.000 1.201 56 A CA 0.887 52.926 52.037 0.004 0.000 0.824 56 A CB -0.643 18.365 19.000 0.013 0.000 0.838 56 A HN 0.395 nan 8.150 nan 0.000 0.485 57 D N -0.806 119.539 120.400 -0.092 0.000 2.981 57 D HA -0.136 4.504 4.640 -0.000 0.000 0.223 57 D C -0.333 175.841 176.300 -0.210 0.000 1.151 57 D CA 1.291 55.217 54.000 -0.123 0.000 0.827 57 D CB -1.552 39.202 40.800 -0.077 0.000 1.101 57 D HN 0.718 nan 8.370 nan 0.000 0.426 58 E N 0.070 120.068 120.200 -0.336 0.000 2.174 58 E HA 0.522 4.872 4.350 -0.000 0.000 0.282 58 E C -0.272 176.020 176.600 -0.514 0.000 0.992 58 E CA -0.339 55.653 56.400 -0.681 0.000 0.803 58 E CB 1.387 30.419 29.700 -1.113 0.000 1.090 58 E HN 0.059 nan 8.360 nan 0.000 0.396 59 T N 3.368 117.703 114.554 -0.364 0.000 2.855 59 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 59 T C -0.078 174.659 174.700 0.060 0.000 1.007 59 T CA -0.704 61.328 62.100 -0.112 0.000 1.009 59 T CB 0.552 69.401 68.868 -0.031 0.000 0.983 59 T HN 0.423 nan 8.240 nan 0.000 0.455 60 I N -1.042 119.568 120.570 0.068 0.000 2.569 60 I HA 0.794 4.963 4.170 -0.000 0.000 0.296 60 I C -0.559 175.634 176.117 0.126 0.000 1.028 60 I CA -0.802 60.571 61.300 0.122 0.000 1.082 60 I CB 2.310 40.342 38.000 0.054 0.000 1.264 60 I HN 0.359 nan 8.210 nan 0.000 0.429 61 S N 4.179 119.956 115.700 0.129 0.000 2.437 61 S HA 0.639 5.109 4.470 -0.000 0.000 0.305 61 S C -0.328 174.388 174.600 0.194 0.000 1.109 61 S CA -0.596 57.699 58.200 0.160 0.000 1.099 61 S CB 1.761 65.141 63.200 0.300 0.000 1.004 61 S HN 0.459 nan 8.310 nan 0.000 0.475 62 V N 2.583 122.608 119.914 0.186 0.000 2.448 62 V HA 0.708 4.828 4.120 -0.000 0.000 0.295 62 V C 0.153 176.405 176.094 0.264 0.000 1.025 62 V CA -0.886 61.570 62.300 0.259 0.000 0.859 62 V CB 1.415 33.337 31.823 0.164 0.000 0.988 62 V HN 0.961 nan 8.190 nan 0.000 0.431 63 A N 4.881 127.881 122.820 0.300 0.000 2.289 63 A HA 0.798 5.118 4.320 -0.000 0.000 0.298 63 A C -0.561 177.142 177.584 0.199 0.000 1.208 63 A CA -0.386 51.737 52.037 0.144 0.000 0.845 63 A CB 0.881 19.831 19.000 -0.082 0.000 1.125 63 A HN 0.695 nan 8.150 nan 0.000 0.517 64 V N 2.860 122.895 119.914 0.202 0.000 2.604 64 V HA 0.268 4.388 4.120 -0.000 0.000 0.305 64 V C -0.445 175.798 176.094 0.249 0.000 1.043 64 V CA -0.828 61.604 62.300 0.220 0.000 0.888 64 V CB 1.966 33.878 31.823 0.149 0.000 0.995 64 V HN 0.964 nan 8.190 nan 0.000 0.429 65 D N 2.865 123.417 120.400 0.253 0.000 2.343 65 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 65 D C 1.073 177.378 176.300 0.009 0.000 1.187 65 D CA -0.115 53.959 54.000 0.125 0.000 0.875 65 D CB 2.039 42.916 40.800 0.129 0.000 1.136 65 D HN 0.443 nan 8.370 nan 0.000 0.469 66 V N 2.104 121.979 119.914 -0.065 0.000 3.141 66 V HA -0.110 4.010 4.120 -0.000 0.000 0.265 66 V C 1.877 177.948 176.094 -0.038 0.000 1.126 66 V CA 1.813 64.088 62.300 -0.042 0.000 1.141 66 V CB -1.218 30.570 31.823 -0.059 0.000 0.743 66 V HN 0.680 nan 8.190 nan 0.000 0.492 67 T N -0.684 113.821 114.554 -0.083 0.000 3.043 67 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 67 T C 1.263 175.929 174.700 -0.058 0.000 1.094 67 T CA 1.248 63.303 62.100 -0.075 0.000 1.127 67 T CB -0.459 68.339 68.868 -0.117 0.000 0.905 67 T HN 0.712 nan 8.240 nan 0.000 0.490 68 N N -0.314 118.321 118.700 -0.109 0.000 2.082 68 N HA 0.157 4.896 4.740 -0.000 0.000 0.228 68 N C 0.430 175.897 175.510 -0.072 0.000 1.341 68 N CA 0.275 53.240 53.050 -0.143 0.000 0.873 68 N CB 0.279 38.332 38.487 -0.723 0.000 1.137 68 N HN 0.281 nan 8.380 nan 0.000 0.505 69 V N -0.603 119.304 119.914 -0.012 0.000 3.774 69 V HA -0.278 3.842 4.120 -0.000 0.000 0.216 69 V C -0.695 175.516 176.094 0.195 0.000 0.441 69 V CA 0.988 63.309 62.300 0.035 0.000 0.985 69 V CB -2.996 28.769 31.823 -0.096 0.000 1.085 69 V HN 0.284 nan 8.190 nan 0.000 1.240 70 Y N 0.011 120.351 120.300 0.067 0.000 2.335 70 Y HA 0.558 5.108 4.550 -0.000 0.000 0.331 70 Y C 0.906 176.898 175.900 0.154 0.000 1.094 70 Y CA -1.971 56.178 58.100 0.081 0.000 1.253 70 Y CB 0.596 39.110 38.460 0.091 0.000 1.203 70 Y HN 0.244 nan 8.280 nan 0.000 0.508 71 I N 4.953 125.726 120.570 0.339 0.000 2.471 71 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 71 I C 1.110 177.530 176.117 0.505 0.000 1.079 71 I CA 0.051 61.574 61.300 0.371 0.000 1.398 71 I CB 0.875 39.096 38.000 0.369 0.000 1.403 71 I HN 0.623 nan 8.210 nan 0.000 0.530 72 M N 4.445 124.295 119.600 0.416 0.000 2.447 72 M HA 0.271 4.750 4.480 -0.000 0.000 0.266 72 M C 0.887 177.380 176.300 0.321 0.000 1.120 72 M CA 0.410 55.979 55.300 0.447 0.000 1.166 72 M CB -0.083 32.723 32.600 0.343 0.000 1.349 72 M HN 0.778 nan 8.290 nan 0.000 0.463 73 G N -0.242 108.627 108.800 0.115 0.000 2.321 73 G HA2 0.424 4.384 3.960 -0.000 0.000 0.296 73 G HA3 0.424 4.384 3.960 -0.000 0.000 0.296 73 G C -2.264 172.663 174.900 0.044 0.000 1.287 73 G CA -0.665 44.315 45.100 -0.199 0.000 0.846 73 G HN 0.318 nan 8.290 nan 0.000 0.508 74 Y N -1.779 118.384 120.300 -0.228 0.000 2.638 74 Y HA 0.851 5.401 4.550 -0.000 0.000 0.335 74 Y C -1.746 173.826 175.900 -0.547 0.000 1.155 74 Y CA -1.652 56.328 58.100 -0.201 0.000 1.046 74 Y CB 1.799 40.178 38.460 -0.136 0.000 1.303 74 Y HN 0.896 nan 8.280 nan 0.000 0.460 75 L N 2.726 123.521 121.223 -0.713 0.000 2.341 75 L HA 0.961 5.301 4.340 -0.000 0.000 0.278 75 L C -1.121 175.646 176.870 -0.172 0.000 1.005 75 L CA -0.764 53.620 54.840 -0.760 0.000 0.818 75 L CB 1.745 43.028 42.059 -1.292 0.000 1.259 75 L HN 0.977 nan 8.230 nan 0.000 0.418 76 A N 4.088 126.847 122.820 -0.101 0.000 2.363 76 A HA 0.711 5.031 4.320 -0.000 0.000 0.296 76 A C 0.588 178.085 177.584 -0.146 0.000 1.237 76 A CA 0.168 52.190 52.037 -0.025 0.000 0.773 76 A CB 0.274 19.262 19.000 -0.021 0.000 1.153 76 A HN 1.605 nan 8.150 nan 0.000 0.473 77 G N 2.224 110.984 108.800 -0.067 0.000 2.602 77 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.310 77 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.310 77 G C 0.367 175.210 174.900 -0.095 0.000 1.183 77 G CA 0.804 45.861 45.100 -0.071 0.000 0.979 77 G HN 0.640 nan 8.290 nan 0.000 0.545 78 D N 0.611 120.944 120.400 -0.111 0.000 2.363 78 D HA 0.340 4.980 4.640 -0.000 0.000 0.214 78 D C 0.482 176.682 176.300 -0.167 0.000 1.093 78 D CA 0.547 54.482 54.000 -0.109 0.000 0.837 78 D CB 0.857 41.607 40.800 -0.082 0.000 0.948 78 D HN 0.325 nan 8.370 nan 0.000 0.507 79 V N 1.566 121.343 119.914 -0.229 0.000 2.409 79 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 79 V C 0.328 176.103 176.094 -0.531 0.000 1.020 79 V CA -0.886 61.189 62.300 -0.375 0.000 0.848 79 V CB 1.693 33.277 31.823 -0.398 0.000 0.990 79 V HN 0.048 nan 8.190 nan 0.000 0.430 80 S N 4.271 119.623 115.700 -0.580 0.000 2.617 80 S HA 0.812 5.282 4.470 -0.000 0.000 0.283 80 S C -1.207 172.830 174.600 -0.938 0.000 1.189 80 S CA -0.599 57.212 58.200 -0.649 0.000 1.036 80 S CB 1.213 64.261 63.200 -0.254 0.000 1.014 80 S HN 0.482 nan 8.310 nan 0.000 0.522 81 Y N 0.277 120.011 120.300 -0.943 0.000 2.373 81 Y HA 0.636 5.186 4.550 -0.000 0.000 0.336 81 Y C -0.973 174.414 175.900 -0.854 0.000 0.979 81 Y CA -0.981 56.623 58.100 -0.827 0.000 1.080 81 Y CB 1.453 39.252 38.460 -1.101 0.000 1.190 81 Y HN 0.678 nan 8.280 nan 0.000 0.446 82 F N 2.221 122.079 119.950 -0.154 0.000 2.563 82 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 82 F C -0.470 175.291 175.800 -0.066 0.000 1.076 82 F CA -1.200 56.743 58.000 -0.095 0.000 0.921 82 F CB 1.108 40.091 39.000 -0.028 0.000 1.209 82 F HN 0.250 nan 8.300 nan 0.000 0.462 83 F N 1.123 121.236 119.950 0.273 0.000 2.496 83 F HA 0.061 4.588 4.527 -0.000 0.000 0.344 83 F C 1.071 176.959 175.800 0.146 0.000 1.155 83 F CA -0.347 57.768 58.000 0.193 0.000 1.302 83 F CB 0.282 39.404 39.000 0.203 0.000 1.159 83 F HN 0.354 nan 8.300 nan 0.000 0.595 84 N N 3.034 121.929 118.700 0.325 0.000 2.895 84 N HA 0.112 4.852 4.740 -0.000 0.000 0.277 84 N C -1.167 174.441 175.510 0.163 0.000 1.185 84 N CA -0.039 53.118 53.050 0.179 0.000 1.106 84 N CB -0.575 37.976 38.487 0.108 0.000 1.422 84 N HN 0.682 nan 8.380 nan 0.000 0.521 85 E N -0.690 119.611 120.200 0.168 0.000 2.401 85 E HA 0.443 4.793 4.350 -0.000 0.000 0.280 85 E C -0.091 176.579 176.600 0.117 0.000 1.039 85 E CA -1.006 55.470 56.400 0.127 0.000 0.814 85 E CB 0.259 30.031 29.700 0.120 0.000 1.275 85 E HN 0.005 nan 8.360 nan 0.000 0.448 86 A N 1.849 124.723 122.820 0.091 0.000 1.903 86 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 86 A C 2.215 179.861 177.584 0.102 0.000 1.191 86 A CA 3.148 55.233 52.037 0.080 0.000 0.638 86 A CB -1.341 17.701 19.000 0.069 0.000 0.823 86 A HN 0.818 nan 8.150 nan 0.000 0.451 87 S N 0.103 115.886 115.700 0.138 0.000 2.370 87 S HA -0.011 4.459 4.470 -0.000 0.000 0.226 87 S C 2.079 176.797 174.600 0.195 0.000 1.033 87 S CA 1.537 59.846 58.200 0.181 0.000 1.011 87 S CB -0.788 62.545 63.200 0.222 0.000 0.852 87 S HN 1.044 nan 8.310 nan 0.000 0.457 88 A N 1.553 124.499 122.820 0.210 0.000 1.968 88 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 88 A C 2.387 179.973 177.584 0.004 0.000 1.169 88 A CA 1.775 53.951 52.037 0.232 0.000 0.638 88 A CB -1.473 17.761 19.000 0.391 0.000 0.812 88 A HN 0.548 nan 8.150 nan 0.000 0.446 89 T N -0.378 114.170 114.554 -0.009 0.000 2.788 89 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 89 T C 1.906 176.533 174.700 -0.122 0.000 1.044 89 T CA 1.742 63.771 62.100 -0.118 0.000 1.139 89 T CB -0.156 68.686 68.868 -0.045 0.000 0.867 89 T HN 0.615 nan 8.240 nan 0.000 0.454 90 E N 1.454 121.656 120.200 0.003 0.000 2.072 90 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 90 E C 2.225 178.895 176.600 0.118 0.000 0.985 90 E CA 1.180 57.641 56.400 0.101 0.000 0.801 90 E CB -0.544 29.265 29.700 0.182 0.000 0.750 90 E HN 0.408 nan 8.360 nan 0.000 0.452 91 A N 0.807 123.604 122.820 -0.038 0.000 1.940 91 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 91 A C 2.380 179.751 177.584 -0.354 0.000 1.176 91 A CA 1.888 53.667 52.037 -0.430 0.000 0.631 91 A CB -0.952 17.799 19.000 -0.415 0.000 0.814 91 A HN 0.367 nan 8.150 nan 0.000 0.446 92 A N -0.417 122.074 122.820 -0.549 0.000 2.178 92 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 92 A C 1.919 179.274 177.584 -0.381 0.000 1.157 92 A CA 1.537 53.090 52.037 -0.808 0.000 0.689 92 A CB -0.367 17.850 19.000 -1.304 0.000 0.787 92 A HN 0.588 nan 8.150 nan 0.000 0.465 93 K N -1.842 118.392 120.400 -0.277 0.000 2.418 93 K HA 0.115 4.434 4.320 -0.000 0.000 0.195 93 K C 0.514 176.734 176.600 -0.634 0.000 1.035 93 K CA 0.779 56.818 56.287 -0.414 0.000 1.003 93 K CB -0.006 32.218 32.500 -0.462 0.000 0.793 93 K HN 0.576 nan 8.250 nan 0.000 0.494 94 F N -0.108 119.753 119.950 -0.148 0.000 2.667 94 F HA 0.060 4.587 4.527 -0.000 0.000 0.288 94 F C 0.806 176.529 175.800 -0.129 0.000 1.086 94 F CA -0.662 57.286 58.000 -0.087 0.000 1.297 94 F CB 0.535 39.551 39.000 0.027 0.000 1.059 94 F HN -0.277 nan 8.300 nan 0.000 0.624 95 V N -3.556 116.304 119.914 -0.089 0.000 2.815 95 V HA 0.510 4.630 4.120 -0.000 0.000 0.314 95 V C -0.080 175.933 176.094 -0.135 0.000 1.064 95 V CA -1.502 60.627 62.300 -0.284 0.000 0.952 95 V CB 1.377 32.764 31.823 -0.727 0.000 1.020 95 V HN 0.283 nan 8.190 nan 0.000 0.439 96 F N 0.398 120.422 119.950 0.123 0.000 3.091 96 F HA -0.191 4.336 4.527 -0.000 0.000 0.288 96 F C 1.294 177.135 175.800 0.068 0.000 0.907 96 F CA 0.970 59.025 58.000 0.093 0.000 1.028 96 F CB -2.377 36.677 39.000 0.090 0.000 1.022 96 F HN 0.793 nan 8.300 nan 0.000 0.665 97 K N -0.223 120.276 120.400 0.165 0.000 2.283 97 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 97 K C 0.962 177.595 176.600 0.056 0.000 1.048 97 K CA 1.424 57.754 56.287 0.070 0.000 0.948 97 K CB -0.038 32.464 32.500 0.004 0.000 0.742 97 K HN 0.327 nan 8.250 nan 0.000 0.458 98 D N 0.691 121.136 120.400 0.076 0.000 2.328 98 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 98 D C 0.151 176.466 176.300 0.025 0.000 1.072 98 D CA 0.078 54.102 54.000 0.041 0.000 0.850 98 D CB 0.119 40.944 40.800 0.042 0.000 0.922 98 D HN 0.102 nan 8.370 nan 0.000 0.516 99 A N 0.827 123.668 122.820 0.036 0.000 2.498 99 A HA 0.005 4.324 4.320 -0.000 0.000 0.239 99 A C 1.288 178.847 177.584 -0.042 0.000 1.068 99 A CA 0.078 52.103 52.037 -0.020 0.000 0.766 99 A CB 0.543 19.524 19.000 -0.032 0.000 1.003 99 A HN -0.012 nan 8.150 nan 0.000 0.497 100 K N 0.220 120.580 120.400 -0.067 0.000 2.365 100 K HA 0.030 4.349 4.320 -0.000 0.000 0.197 100 K C 0.504 177.052 176.600 -0.087 0.000 1.042 100 K CA 0.907 57.155 56.287 -0.065 0.000 0.987 100 K CB 0.154 32.618 32.500 -0.059 0.000 0.779 100 K HN 0.624 nan 8.250 nan 0.000 0.484 101 K N 1.243 121.566 120.400 -0.128 0.000 2.535 101 K HA 0.181 4.501 4.320 -0.000 0.000 0.251 101 K C -1.849 174.619 176.600 -0.221 0.000 0.942 101 K CA -0.585 55.604 56.287 -0.163 0.000 0.798 101 K CB 1.817 34.203 32.500 -0.191 0.000 1.267 101 K HN -0.231 nan 8.250 nan 0.000 0.434 102 K N 4.004 124.297 120.400 -0.180 0.000 2.307 102 K HA 0.358 4.678 4.320 -0.000 0.000 0.263 102 K C -1.311 175.160 176.600 -0.215 0.000 0.973 102 K CA -0.679 55.510 56.287 -0.162 0.000 0.846 102 K CB 1.635 34.117 32.500 -0.029 0.000 1.100 102 K HN 0.316 nan 8.250 nan 0.000 0.438 103 V N 3.024 122.722 119.914 -0.360 0.000 2.547 103 V HA 0.314 4.434 4.120 -0.000 0.000 0.299 103 V C -0.228 175.771 176.094 -0.159 0.000 1.040 103 V CA -0.697 61.402 62.300 -0.336 0.000 0.913 103 V CB 1.923 33.371 31.823 -0.625 0.000 0.992 103 V HN 0.804 nan 8.190 nan 0.000 0.449 104 T N 6.007 120.510 114.554 -0.085 0.000 2.743 104 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 104 T C -0.008 174.658 174.700 -0.057 0.000 0.972 104 T CA -0.261 61.830 62.100 -0.016 0.000 0.967 104 T CB 0.482 69.349 68.868 -0.002 0.000 0.926 104 T HN 0.347 nan 8.240 nan 0.000 0.459 105 L N 5.639 126.820 121.223 -0.070 0.000 2.483 105 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 105 L C -1.005 175.678 176.870 -0.311 0.000 1.220 105 L CA -1.503 53.208 54.840 -0.215 0.000 0.833 105 L CB 0.366 42.278 42.059 -0.245 0.000 1.102 105 L HN 0.431 nan 8.230 nan 0.000 0.490 106 P HA 0.024 nan 4.420 nan 0.000 0.258 106 P C -1.367 175.815 177.300 -0.198 0.000 1.403 106 P CA 0.451 63.386 63.100 -0.276 0.000 0.826 106 P CB -0.239 31.403 31.700 -0.096 0.000 1.414 107 Y N -3.456 116.973 120.300 0.215 0.000 2.641 107 Y HA 0.502 5.052 4.550 -0.000 0.000 0.333 107 Y C 0.180 176.228 175.900 0.246 0.000 1.174 107 Y CA -1.974 56.240 58.100 0.189 0.000 1.057 107 Y CB -0.129 38.433 38.460 0.170 0.000 1.322 107 Y HN -0.170 nan 8.280 nan 0.000 0.457 108 S N -0.336 115.541 115.700 0.294 0.000 2.661 108 S HA 0.542 5.011 4.470 -0.000 0.000 0.265 108 S C 0.998 175.409 174.600 -0.315 0.000 1.225 108 S CA -0.125 58.128 58.200 0.089 0.000 0.986 108 S CB 0.895 64.099 63.200 0.006 0.000 1.008 108 S HN 1.457 nan 8.310 nan 0.000 0.565 109 G N 0.124 108.368 108.800 -0.928 0.000 3.141 109 G HA2 0.058 4.018 3.960 -0.000 0.000 0.218 109 G HA3 0.058 4.018 3.960 -0.000 0.000 0.218 109 G C 0.464 174.936 174.900 -0.713 0.000 1.170 109 G CA -0.478 43.715 45.100 -1.512 0.000 0.769 109 G HN 0.775 nan 8.290 nan 0.000 0.546 110 N N 0.167 118.608 118.700 -0.432 0.000 2.492 110 N HA -0.018 4.722 4.740 -0.000 0.000 0.262 110 N C 0.772 176.182 175.510 -0.167 0.000 1.202 110 N CA -0.353 52.517 53.050 -0.300 0.000 0.926 110 N CB 0.601 38.996 38.487 -0.154 0.000 1.078 110 N HN 0.048 nan 8.380 nan 0.000 0.454 111 Y N 2.649 122.862 120.300 -0.145 0.000 2.165 111 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 111 Y C 1.922 177.773 175.900 -0.081 0.000 1.155 111 Y CA 1.226 59.264 58.100 -0.103 0.000 1.164 111 Y CB -0.331 38.088 38.460 -0.068 0.000 0.978 111 Y HN 0.613 nan 8.280 nan 0.000 0.513 112 E N -0.323 119.938 120.200 0.101 0.000 2.058 112 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 112 E C 2.279 178.890 176.600 0.020 0.000 0.997 112 E CA 1.052 57.480 56.400 0.046 0.000 0.801 112 E CB -0.239 29.482 29.700 0.035 0.000 0.746 112 E HN 0.185 nan 8.360 nan 0.000 0.450 113 R N 0.153 120.658 120.500 0.009 0.000 2.081 113 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 113 R C 2.544 178.820 176.300 -0.039 0.000 1.131 113 R CA 0.787 56.894 56.100 0.013 0.000 0.960 113 R CB -0.922 29.401 30.300 0.038 0.000 0.856 113 R HN 0.273 nan 8.270 nan 0.000 0.436 114 L N 0.838 122.015 121.223 -0.076 0.000 2.056 114 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 114 L C 2.627 179.421 176.870 -0.126 0.000 1.078 114 L CA 1.365 56.102 54.840 -0.172 0.000 0.749 114 L CB -0.389 41.624 42.059 -0.076 0.000 0.901 114 L HN 0.222 nan 8.230 nan 0.000 0.433 115 Q N -0.827 118.941 119.800 -0.053 0.000 2.084 115 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 115 Q C 2.180 178.150 176.000 -0.049 0.000 0.978 115 Q CA 2.062 57.832 55.803 -0.055 0.000 0.844 115 Q CB -0.238 28.475 28.738 -0.042 0.000 0.898 115 Q HN 0.474 nan 8.270 nan 0.000 0.426 116 T N 0.867 115.402 114.554 -0.032 0.000 2.708 116 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 116 T C 1.899 176.589 174.700 -0.018 0.000 1.037 116 T CA 1.302 63.394 62.100 -0.013 0.000 1.146 116 T CB -0.302 68.572 68.868 0.009 0.000 0.865 116 T HN 0.401 nan 8.240 nan 0.000 0.435 117 A N 1.175 123.968 122.820 -0.046 0.000 1.972 117 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 117 A C 2.514 180.058 177.584 -0.066 0.000 1.169 117 A CA 1.689 53.698 52.037 -0.046 0.000 0.635 117 A CB -0.820 18.082 19.000 -0.162 0.000 0.810 117 A HN 0.509 nan 8.150 nan 0.000 0.446 118 A N -1.844 120.915 122.820 -0.101 0.000 2.072 118 A HA 0.384 4.704 4.320 -0.000 0.000 0.216 118 A C 1.945 179.501 177.584 -0.047 0.000 1.156 118 A CA 1.327 53.317 52.037 -0.078 0.000 0.701 118 A CB -0.884 18.061 19.000 -0.091 0.000 0.816 118 A HN 1.885 nan 8.150 nan 0.000 0.458 119 G N -0.990 107.788 108.800 -0.038 0.000 2.160 119 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 119 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 119 G C 0.017 174.897 174.900 -0.033 0.000 1.008 119 G CA 0.762 45.846 45.100 -0.026 0.000 0.724 119 G HN 0.634 nan 8.290 nan 0.000 0.514 120 K N -0.471 119.902 120.400 -0.045 0.000 2.546 120 K HA 0.553 4.872 4.320 -0.000 0.000 0.264 120 K C 0.366 176.928 176.600 -0.063 0.000 0.937 120 K CA -0.864 55.392 56.287 -0.051 0.000 0.833 120 K CB 2.194 34.660 32.500 -0.057 0.000 1.378 120 K HN 0.391 nan 8.250 nan 0.000 0.432 121 I N -1.455 119.076 120.570 -0.065 0.000 2.834 121 I HA 0.326 4.496 4.170 -0.000 0.000 0.305 121 I C 1.085 177.136 176.117 -0.110 0.000 1.008 121 I CA -0.682 60.569 61.300 -0.082 0.000 1.273 121 I CB 1.014 38.974 38.000 -0.067 0.000 1.432 121 I HN 0.541 nan 8.210 nan 0.000 0.557 122 R N 1.421 121.828 120.500 -0.154 0.000 2.117 122 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 122 R C 1.681 177.891 176.300 -0.150 0.000 1.143 122 R CA 2.146 58.133 56.100 -0.188 0.000 0.968 122 R CB -0.390 29.740 30.300 -0.284 0.000 0.863 122 R HN 0.730 nan 8.270 nan 0.000 0.444 123 E N 0.029 120.159 120.200 -0.116 0.000 2.331 123 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 123 E C 0.790 177.337 176.600 -0.087 0.000 1.008 123 E CA 0.822 57.169 56.400 -0.088 0.000 0.843 123 E CB 0.033 29.698 29.700 -0.058 0.000 0.761 123 E HN 0.272 nan 8.360 nan 0.000 0.507 124 N N -0.138 118.508 118.700 -0.090 0.000 2.214 124 N HA 0.161 4.901 4.740 -0.000 0.000 0.214 124 N C -0.553 174.900 175.510 -0.094 0.000 1.132 124 N CA 0.132 53.134 53.050 -0.079 0.000 0.856 124 N CB 0.926 39.377 38.487 -0.060 0.000 1.020 124 N HN 0.129 nan 8.380 nan 0.000 0.509 125 I N 1.971 122.467 120.570 -0.124 0.000 2.355 125 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 125 I C -2.368 173.636 176.117 -0.189 0.000 0.999 125 I CA -2.105 59.116 61.300 -0.132 0.000 1.163 125 I CB 1.969 39.894 38.000 -0.124 0.000 1.316 125 I HN -0.359 nan 8.210 nan 0.000 0.454 126 P HA 0.183 nan 4.420 nan 0.000 0.266 126 P C -0.689 176.427 177.300 -0.307 0.000 1.195 126 P CA 0.216 63.166 63.100 -0.250 0.000 0.768 126 P CB 0.649 32.263 31.700 -0.143 0.000 0.838 127 L N 1.488 122.385 121.223 -0.544 0.000 2.235 127 L HA 0.897 5.237 4.340 -0.000 0.000 0.260 127 L C 0.705 177.441 176.870 -0.223 0.000 1.025 127 L CA -0.711 53.861 54.840 -0.448 0.000 0.836 127 L CB 1.670 43.368 42.059 -0.602 0.000 1.395 127 L HN 0.643 nan 8.230 nan 0.000 0.443 128 G N -0.755 108.062 108.800 0.028 0.000 2.392 128 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.677 128 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.677 128 G C -0.101 174.799 174.900 -0.000 0.000 1.334 128 G CA -0.575 44.614 45.100 0.148 0.000 0.961 128 G HN 0.488 nan 8.290 nan 0.000 0.616 129 L N 0.208 121.419 121.223 -0.019 0.000 2.046 129 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 129 L C -0.064 176.817 176.870 0.018 0.000 1.077 129 L CA 2.124 56.959 54.840 -0.007 0.000 0.747 129 L CB -1.181 40.912 42.059 0.056 0.000 0.896 129 L HN 0.411 nan 8.230 nan 0.000 0.432 130 P HA -0.119 nan 4.420 nan 0.000 0.220 130 P C 1.425 178.726 177.300 0.002 0.000 1.148 130 P CA 1.498 64.662 63.100 0.107 0.000 0.803 130 P CB 0.034 31.826 31.700 0.153 0.000 0.782 131 A N -0.724 122.088 122.820 -0.014 0.000 1.969 131 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 131 A C 2.042 179.587 177.584 -0.065 0.000 1.169 131 A CA 1.140 53.149 52.037 -0.046 0.000 0.635 131 A CB -1.505 17.452 19.000 -0.072 0.000 0.810 131 A HN 0.143 nan 8.150 nan 0.000 0.445 132 L N 0.457 121.641 121.223 -0.066 0.000 2.109 132 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 132 L C 1.899 178.689 176.870 -0.133 0.000 1.086 132 L CA 2.638 57.441 54.840 -0.062 0.000 0.760 132 L CB -0.719 41.340 42.059 0.000 0.000 0.910 132 L HN 0.538 nan 8.230 nan 0.000 0.437 133 D N -1.381 118.875 120.400 -0.239 0.000 2.104 133 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 133 D C 2.003 178.185 176.300 -0.197 0.000 0.994 133 D CA 1.681 55.451 54.000 -0.383 0.000 0.830 133 D CB 0.036 40.357 40.800 -0.798 0.000 0.959 133 D HN 0.358 nan 8.370 nan 0.000 0.452 134 S N -0.392 115.239 115.700 -0.115 0.000 2.368 134 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 134 S C 2.119 176.685 174.600 -0.057 0.000 1.030 134 S CA 1.021 59.187 58.200 -0.056 0.000 0.999 134 S CB -0.535 62.645 63.200 -0.033 0.000 0.844 134 S HN 0.505 nan 8.310 nan 0.000 0.459 135 A N 1.368 124.143 122.820 -0.074 0.000 1.902 135 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 135 A C 2.061 179.584 177.584 -0.103 0.000 1.181 135 A CA 1.241 53.230 52.037 -0.079 0.000 0.623 135 A CB -0.706 18.250 19.000 -0.073 0.000 0.818 135 A HN 0.490 nan 8.150 nan 0.000 0.443 136 I N -0.556 119.947 120.570 -0.113 0.000 2.179 136 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 136 I C 2.619 178.698 176.117 -0.063 0.000 1.088 136 I CA 1.730 62.954 61.300 -0.125 0.000 1.357 136 I CB -0.708 37.202 38.000 -0.151 0.000 1.051 136 I HN 0.248 nan 8.210 nan 0.000 0.409 137 T N 0.051 114.587 114.554 -0.029 0.000 2.684 137 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 137 T C 1.922 176.724 174.700 0.170 0.000 1.036 137 T CA 2.189 64.349 62.100 0.100 0.000 1.148 137 T CB -0.496 68.433 68.868 0.102 0.000 0.863 137 T HN 0.366 nan 8.240 nan 0.000 0.436 138 T N 2.359 116.950 114.554 0.061 0.000 2.684 138 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 138 T C 1.972 176.686 174.700 0.022 0.000 1.036 138 T CA 1.077 63.197 62.100 0.033 0.000 1.148 138 T CB -0.462 68.386 68.868 -0.033 0.000 0.863 138 T HN 0.271 nan 8.240 nan 0.000 0.436 139 L N -0.756 120.433 121.223 -0.055 0.000 2.131 139 L HA 0.014 4.353 4.340 -0.000 0.000 0.206 139 L C 2.356 179.227 176.870 0.002 0.000 1.087 139 L CA 1.100 55.856 54.840 -0.140 0.000 0.767 139 L CB -0.607 41.100 42.059 -0.586 0.000 0.917 139 L HN 0.226 nan 8.230 nan 0.000 0.441 140 Y N 0.307 120.531 120.300 -0.127 0.000 2.097 140 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 140 Y C 2.266 178.073 175.900 -0.154 0.000 1.152 140 Y CA 1.814 59.811 58.100 -0.171 0.000 1.136 140 Y CB -0.357 37.886 38.460 -0.360 0.000 0.975 140 Y HN 0.051 nan 8.280 nan 0.000 0.498 141 Y N -2.385 117.975 120.300 0.100 0.000 2.517 141 Y HA 0.031 4.581 4.550 -0.000 0.000 0.281 141 Y C 0.032 176.009 175.900 0.129 0.000 1.125 141 Y CA 0.662 58.788 58.100 0.045 0.000 1.283 141 Y CB -0.462 38.057 38.460 0.099 0.000 1.042 141 Y HN 0.166 nan 8.280 nan 0.000 0.547 142 Y N 0.980 121.332 120.300 0.086 0.000 2.953 142 Y HA -0.266 4.284 4.550 -0.000 0.000 0.113 142 Y C -0.534 175.409 175.900 0.071 0.000 1.985 142 Y CA -0.112 57.999 58.100 0.018 0.000 0.995 142 Y CB -1.642 36.807 38.460 -0.017 0.000 1.624 142 Y HN -0.027 nan 8.280 nan 0.000 0.335 143 T N 5.186 119.616 114.554 -0.207 0.000 2.782 143 T HA 0.529 4.879 4.350 -0.000 0.000 0.298 143 T C 1.472 175.913 174.700 -0.432 0.000 0.944 143 T CA 0.195 62.171 62.100 -0.206 0.000 1.001 143 T CB 0.874 69.686 68.868 -0.093 0.000 0.932 143 T HN 0.730 nan 8.240 nan 0.000 0.524 144 A N 3.585 126.082 122.820 -0.539 0.000 1.927 144 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 144 A C 2.479 179.934 177.584 -0.215 0.000 1.185 144 A CA 2.318 54.029 52.037 -0.544 0.000 0.639 144 A CB -0.871 18.010 19.000 -0.198 0.000 0.820 144 A HN 0.808 nan 8.150 nan 0.000 0.451 145 S N -1.488 114.139 115.700 -0.122 0.000 2.474 145 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 145 S C 1.540 176.106 174.600 -0.056 0.000 0.997 145 S CA 1.411 59.579 58.200 -0.053 0.000 0.949 145 S CB -0.214 62.965 63.200 -0.036 0.000 0.766 145 S HN 0.384 nan 8.310 nan 0.000 0.517 146 S N 0.505 116.150 115.700 -0.091 0.000 2.523 146 S HA 0.544 5.014 4.470 -0.000 0.000 0.217 146 S C 1.947 176.505 174.600 -0.070 0.000 0.996 146 S CA 0.168 58.324 58.200 -0.073 0.000 0.921 146 S CB 0.167 63.325 63.200 -0.068 0.000 0.829 146 S HN 0.674 nan 8.310 nan 0.000 0.495 147 A N 2.130 124.897 122.820 -0.089 0.000 1.883 147 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 147 A C 2.315 179.937 177.584 0.063 0.000 1.186 147 A CA 1.836 53.868 52.037 -0.008 0.000 0.624 147 A CB -1.066 17.953 19.000 0.031 0.000 0.822 147 A HN 0.524 nan 8.150 nan 0.000 0.444 148 A N 0.271 123.097 122.820 0.010 0.000 1.902 148 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 148 A C 2.537 180.070 177.584 -0.086 0.000 1.181 148 A CA 2.528 54.463 52.037 -0.170 0.000 0.623 148 A CB -1.049 17.715 19.000 -0.394 0.000 0.818 148 A HN 1.031 nan 8.150 nan 0.000 0.443 149 S N 0.203 115.861 115.700 -0.069 0.000 2.383 149 S HA 0.044 4.513 4.470 -0.000 0.000 0.227 149 S C 2.102 176.677 174.600 -0.041 0.000 1.026 149 S CA 1.298 59.463 58.200 -0.059 0.000 0.981 149 S CB -0.719 62.444 63.200 -0.061 0.000 0.818 149 S HN 0.909 nan 8.310 nan 0.000 0.472 150 A N 1.948 124.746 122.820 -0.037 0.000 1.933 150 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 150 A C 2.302 179.875 177.584 -0.018 0.000 1.175 150 A CA 1.328 53.340 52.037 -0.042 0.000 0.628 150 A CB -0.836 18.126 19.000 -0.063 0.000 0.814 150 A HN 0.535 nan 8.150 nan 0.000 0.444 151 L N -0.814 120.427 121.223 0.030 0.000 2.141 151 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 151 L C 2.480 179.430 176.870 0.133 0.000 1.094 151 L CA 0.760 55.668 54.840 0.113 0.000 0.763 151 L CB -0.398 41.817 42.059 0.260 0.000 0.908 151 L HN 0.368 nan 8.230 nan 0.000 0.437 152 L N -1.221 120.053 121.223 0.084 0.000 2.093 152 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 152 L C 2.467 179.366 176.870 0.048 0.000 1.085 152 L CA 0.760 55.651 54.840 0.086 0.000 0.755 152 L CB -0.396 41.662 42.059 -0.002 0.000 0.904 152 L HN 0.048 nan 8.230 nan 0.000 0.435 153 V N -0.174 119.743 119.914 0.005 0.000 2.307 153 V HA -0.290 3.829 4.120 -0.000 0.000 0.245 153 V C 2.359 178.471 176.094 0.030 0.000 1.045 153 V CA 1.669 63.960 62.300 -0.014 0.000 1.024 153 V CB -0.417 31.379 31.823 -0.045 0.000 0.651 153 V HN 0.327 nan 8.190 nan 0.000 0.449 154 L N 0.115 121.362 121.223 0.040 0.000 1.989 154 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 154 L C 2.200 179.140 176.870 0.117 0.000 1.071 154 L CA 1.993 56.872 54.840 0.064 0.000 0.749 154 L CB -0.552 41.525 42.059 0.028 0.000 0.890 154 L HN 0.224 nan 8.230 nan 0.000 0.431 155 I N -0.717 119.940 120.570 0.145 0.000 2.127 155 I HA -0.361 3.808 4.170 -0.000 0.000 0.241 155 I C 2.585 178.799 176.117 0.162 0.000 1.075 155 I CA 1.738 63.140 61.300 0.170 0.000 1.334 155 I CB -0.450 37.677 38.000 0.212 0.000 1.040 155 I HN 0.419 nan 8.210 nan 0.000 0.405 156 Q N 0.113 120.007 119.800 0.158 0.000 2.124 156 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 156 Q C 2.220 178.299 176.000 0.132 0.000 0.977 156 Q CA 1.671 57.552 55.803 0.131 0.000 0.850 156 Q CB -0.142 28.634 28.738 0.064 0.000 0.901 156 Q HN 0.422 nan 8.270 nan 0.000 0.429 157 S N -0.051 115.732 115.700 0.139 0.000 2.555 157 S HA -0.059 4.410 4.470 -0.000 0.000 0.230 157 S C 1.621 176.384 174.600 0.270 0.000 0.978 157 S CA 1.249 59.576 58.200 0.211 0.000 0.934 157 S CB -0.045 63.258 63.200 0.170 0.000 0.766 157 S HN 0.572 nan 8.310 nan 0.000 0.533 158 T N -0.687 113.974 114.554 0.180 0.000 3.447 158 T HA 0.459 4.809 4.350 -0.000 0.000 0.218 158 T C 2.019 176.725 174.700 0.011 0.000 0.972 158 T CA 0.393 62.571 62.100 0.130 0.000 1.264 158 T CB -0.778 68.200 68.868 0.183 0.000 1.284 158 T HN 0.115 nan 8.240 nan 0.000 0.361 159 A N 2.020 124.854 122.820 0.025 0.000 1.883 159 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 159 A C 2.361 179.885 177.584 -0.099 0.000 1.186 159 A CA 1.799 53.803 52.037 -0.055 0.000 0.624 159 A CB -0.825 18.160 19.000 -0.026 0.000 0.822 159 A HN 0.588 nan 8.150 nan 0.000 0.444 160 E N 0.109 120.313 120.200 0.007 0.000 2.072 160 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 160 E C 2.348 179.002 176.600 0.090 0.000 0.985 160 E CA 1.287 57.725 56.400 0.063 0.000 0.801 160 E CB -0.595 29.198 29.700 0.154 0.000 0.750 160 E HN 0.540 nan 8.360 nan 0.000 0.452 161 S N 1.024 116.770 115.700 0.076 0.000 2.382 161 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 161 S C 2.072 176.644 174.600 -0.047 0.000 1.027 161 S CA 1.049 59.286 58.200 0.061 0.000 0.991 161 S CB -0.151 63.098 63.200 0.082 0.000 0.823 161 S HN 0.404 nan 8.310 nan 0.000 0.469 162 A N 1.601 124.345 122.820 -0.127 0.000 1.972 162 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 162 A C 2.122 179.597 177.584 -0.183 0.000 1.169 162 A CA 1.209 53.139 52.037 -0.179 0.000 0.635 162 A CB -0.346 18.534 19.000 -0.200 0.000 0.810 162 A HN 0.434 nan 8.150 nan 0.000 0.446 163 R N -2.644 117.700 120.500 -0.260 0.000 2.161 163 R HA 0.078 4.418 4.340 -0.000 0.000 0.213 163 R C -0.654 175.348 176.300 -0.496 0.000 1.055 163 R CA 0.602 56.413 56.100 -0.481 0.000 0.996 163 R CB 0.035 29.771 30.300 -0.939 0.000 0.901 163 R HN 0.547 nan 8.270 nan 0.000 0.456 164 Y N -0.220 120.075 120.300 -0.007 0.000 2.354 164 Y HA 0.201 4.751 4.550 -0.000 0.000 0.330 164 Y C 0.693 176.641 175.900 0.080 0.000 1.011 164 Y CA -1.110 57.037 58.100 0.078 0.000 1.099 164 Y CB 1.676 40.217 38.460 0.136 0.000 1.179 164 Y HN -0.279 nan 8.280 nan 0.000 0.442 165 K N 2.369 122.907 120.400 0.231 0.000 2.103 165 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 165 K C 1.715 178.424 176.600 0.182 0.000 1.048 165 K CA 1.784 58.164 56.287 0.155 0.000 0.930 165 K CB -0.109 32.468 32.500 0.129 0.000 0.716 165 K HN 0.699 nan 8.250 nan 0.000 0.444 166 F N 1.654 121.681 119.950 0.127 0.000 2.126 166 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 166 F C 1.728 177.576 175.800 0.080 0.000 1.096 166 F CA 1.549 59.596 58.000 0.078 0.000 1.255 166 F CB -0.102 38.925 39.000 0.046 0.000 0.997 166 F HN -0.022 nan 8.300 nan 0.000 0.479 167 I N 0.029 120.659 120.570 0.101 0.000 2.286 167 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 167 I C 2.488 178.633 176.117 0.047 0.000 1.104 167 I CA 1.583 62.908 61.300 0.042 0.000 1.397 167 I CB -0.755 37.358 38.000 0.188 0.000 1.072 167 I HN 0.258 nan 8.210 nan 0.000 0.417 168 E N 1.311 121.569 120.200 0.096 0.000 2.070 168 E HA -0.314 4.036 4.350 -0.000 0.000 0.197 168 E C 2.153 178.831 176.600 0.130 0.000 1.004 168 E CA 1.742 58.230 56.400 0.145 0.000 0.805 168 E CB -0.058 29.665 29.700 0.038 0.000 0.744 168 E HN 0.540 nan 8.360 nan 0.000 0.451 169 Q N -0.377 119.414 119.800 -0.014 0.000 2.061 169 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 169 Q C 2.464 178.351 176.000 -0.188 0.000 0.984 169 Q CA 1.490 57.242 55.803 -0.085 0.000 0.846 169 Q CB -0.068 28.592 28.738 -0.129 0.000 0.902 169 Q HN 0.314 nan 8.270 nan 0.000 0.421 170 Q N 0.361 119.958 119.800 -0.339 0.000 2.030 170 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 170 Q C 2.180 177.969 176.000 -0.351 0.000 0.986 170 Q CA 1.331 56.858 55.803 -0.460 0.000 0.843 170 Q CB -0.250 28.200 28.738 -0.480 0.000 0.904 170 Q HN 0.472 nan 8.270 nan 0.000 0.420 171 I N -0.050 120.490 120.570 -0.051 0.000 2.202 171 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 171 I C 2.305 178.310 176.117 -0.186 0.000 1.091 171 I CA 1.200 62.522 61.300 0.036 0.000 1.368 171 I CB -0.652 37.375 38.000 0.045 0.000 1.058 171 I HN 0.225 nan 8.210 nan 0.000 0.410 172 G N 0.620 109.321 108.800 -0.166 0.000 2.470 172 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.220 172 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.220 172 G C 1.706 176.568 174.900 -0.062 0.000 1.121 172 G CA 0.469 45.499 45.100 -0.116 0.000 0.766 172 G HN 0.326 nan 8.290 nan 0.000 0.553 173 K N -0.463 119.874 120.400 -0.105 0.000 2.288 173 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 173 K C 0.625 177.164 176.600 -0.103 0.000 1.048 173 K CA 0.207 56.428 56.287 -0.110 0.000 0.956 173 K CB 0.133 32.526 32.500 -0.179 0.000 0.746 173 K HN 0.009 nan 8.250 nan 0.000 0.461 174 R N 0.896 121.332 120.500 -0.107 0.000 2.593 174 R HA 0.083 4.423 4.340 -0.000 0.000 0.282 174 R C 0.636 176.942 176.300 0.011 0.000 1.300 174 R CA -0.065 56.017 56.100 -0.028 0.000 1.221 174 R CB 0.425 30.767 30.300 0.071 0.000 1.157 174 R HN -0.080 nan 8.270 nan 0.000 0.555 175 V N 0.617 120.541 119.914 0.016 0.000 2.446 175 V HA -0.105 4.015 4.120 -0.000 0.000 0.244 175 V C 0.897 177.031 176.094 0.066 0.000 1.039 175 V CA 1.718 64.047 62.300 0.048 0.000 1.045 175 V CB -0.112 31.737 31.823 0.044 0.000 0.681 175 V HN 0.685 nan 8.190 nan 0.000 0.459 176 D N -0.321 120.104 120.400 0.041 0.000 2.571 176 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 176 D C 0.203 176.526 176.300 0.038 0.000 1.267 176 D CA -0.254 53.767 54.000 0.034 0.000 0.823 176 D CB 0.029 40.829 40.800 0.000 0.000 1.056 176 D HN 0.636 nan 8.370 nan 0.000 0.494 177 K N -1.478 118.954 120.400 0.054 0.000 2.578 177 K HA 0.601 4.921 4.320 -0.000 0.000 0.287 177 K C -0.976 175.682 176.600 0.096 0.000 1.010 177 K CA -0.811 55.513 56.287 0.060 0.000 0.889 177 K CB 1.298 33.826 32.500 0.047 0.000 1.514 177 K HN -0.037 nan 8.250 nan 0.000 0.424 178 T N -1.665 112.951 114.554 0.103 0.000 2.926 178 T HA 0.806 5.155 4.350 -0.000 0.000 0.289 178 T C -0.595 174.234 174.700 0.216 0.000 1.054 178 T CA -0.764 61.417 62.100 0.135 0.000 1.015 178 T CB 0.830 69.713 68.868 0.024 0.000 1.167 178 T HN 0.645 nan 8.240 nan 0.000 0.526 179 F N -0.967 118.964 119.950 -0.031 0.000 2.631 179 F HA 0.727 5.254 4.527 -0.000 0.000 0.308 179 F C -1.963 173.820 175.800 -0.029 0.000 1.097 179 F CA -1.913 56.070 58.000 -0.028 0.000 0.952 179 F CB 0.941 39.921 39.000 -0.033 0.000 1.307 179 F HN 0.581 nan 8.300 nan 0.000 0.450 180 L N 4.388 125.564 121.223 -0.078 0.000 2.290 180 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 180 L C -2.049 174.766 176.870 -0.092 0.000 1.078 180 L CA -1.828 52.915 54.840 -0.161 0.000 0.815 180 L CB 0.928 42.956 42.059 -0.051 0.000 1.162 180 L HN 0.457 nan 8.230 nan 0.000 0.435 181 P HA 0.057 nan 4.420 nan 0.000 0.269 181 P C -0.381 176.964 177.300 0.076 0.000 1.209 181 P CA -0.348 62.754 63.100 0.002 0.000 0.776 181 P CB 1.048 32.693 31.700 -0.091 0.000 0.876 182 S N 2.075 117.870 115.700 0.158 0.000 2.645 182 S HA 0.200 4.670 4.470 -0.000 0.000 0.266 182 S C 1.549 176.189 174.600 0.067 0.000 1.258 182 S CA -0.756 57.511 58.200 0.112 0.000 0.990 182 S CB 0.191 63.480 63.200 0.149 0.000 0.967 182 S HN 0.375 nan 8.310 nan 0.000 0.556 183 L N 0.658 121.903 121.223 0.036 0.000 2.131 183 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 183 L C 3.000 179.870 176.870 0.000 0.000 1.092 183 L CA 1.409 56.254 54.840 0.008 0.000 0.759 183 L CB -1.096 40.962 42.059 -0.002 0.000 0.903 183 L HN 0.955 nan 8.230 nan 0.000 0.435 184 A N -0.271 122.553 122.820 0.005 0.000 1.908 184 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 184 A C 2.351 179.918 177.584 -0.028 0.000 1.181 184 A CA 2.410 54.412 52.037 -0.058 0.000 0.627 184 A CB -0.868 18.059 19.000 -0.122 0.000 0.818 184 A HN 0.367 nan 8.150 nan 0.000 0.445 185 T N 0.509 115.137 114.554 0.124 0.000 2.674 185 T HA -0.111 4.238 4.350 -0.000 0.000 0.265 185 T C 1.777 176.492 174.700 0.026 0.000 1.039 185 T CA 1.512 63.711 62.100 0.164 0.000 1.150 185 T CB -0.306 68.699 68.868 0.229 0.000 0.864 185 T HN 0.298 nan 8.240 nan 0.000 0.427 186 I N 1.436 122.008 120.570 0.003 0.000 2.361 186 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 186 I C 2.667 178.770 176.117 -0.024 0.000 1.133 186 I CA 1.008 62.287 61.300 -0.036 0.000 1.413 186 I CB -1.568 36.399 38.000 -0.054 0.000 1.073 186 I HN 0.231 nan 8.210 nan 0.000 0.424 187 S N 0.704 116.386 115.700 -0.031 0.000 2.368 187 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 187 S C 2.149 176.724 174.600 -0.042 0.000 1.029 187 S CA 0.969 59.152 58.200 -0.028 0.000 0.988 187 S CB -0.143 63.030 63.200 -0.045 0.000 0.838 187 S HN 0.377 nan 8.310 nan 0.000 0.462 188 L N 1.054 122.186 121.223 -0.151 0.000 2.017 188 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 188 L C 2.687 179.487 176.870 -0.117 0.000 1.073 188 L CA 1.746 56.368 54.840 -0.363 0.000 0.745 188 L CB -0.665 40.879 42.059 -0.858 0.000 0.894 188 L HN 0.409 nan 8.230 nan 0.000 0.432 189 E N 0.045 120.245 120.200 0.000 0.000 2.058 189 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 189 E C 1.863 178.642 176.600 0.299 0.000 0.997 189 E CA 1.313 57.847 56.400 0.224 0.000 0.801 189 E CB -0.199 29.604 29.700 0.173 0.000 0.746 189 E HN 0.463 nan 8.360 nan 0.000 0.450 190 N N 0.780 119.596 118.700 0.193 0.000 2.381 190 N HA -0.067 4.672 4.740 -0.000 0.000 0.182 190 N C 0.826 176.459 175.510 0.206 0.000 1.025 190 N CA 0.682 53.847 53.050 0.193 0.000 0.888 190 N CB -0.037 38.517 38.487 0.111 0.000 0.965 190 N HN 0.164 nan 8.380 nan 0.000 0.438 191 N N -0.738 118.095 118.700 0.222 0.000 2.238 191 N HA -0.003 4.737 4.740 -0.000 0.000 0.222 191 N C 0.908 176.611 175.510 0.321 0.000 1.133 191 N CA -0.262 52.916 53.050 0.214 0.000 0.854 191 N CB 0.214 38.790 38.487 0.148 0.000 1.041 191 N HN 0.291 nan 8.380 nan 0.000 0.510 192 W N 2.126 123.569 121.300 0.237 0.000 2.335 192 W HA -0.119 4.541 4.660 -0.000 0.000 0.311 192 W C 2.464 179.043 176.519 0.101 0.000 1.213 192 W CA 1.301 58.786 57.345 0.232 0.000 1.274 192 W CB -0.520 29.081 29.460 0.234 0.000 1.148 192 W HN -0.059 nan 8.180 nan 0.000 0.498 193 S N -0.012 115.699 115.700 0.018 0.000 2.356 193 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 193 S C 2.071 176.561 174.600 -0.183 0.000 1.032 193 S CA 2.122 60.197 58.200 -0.210 0.000 1.005 193 S CB -0.935 62.243 63.200 -0.037 0.000 0.867 193 S HN 0.307 nan 8.310 nan 0.000 0.449 194 A N 1.450 124.231 122.820 -0.065 0.000 1.877 194 A HA 0.023 4.342 4.320 -0.000 0.000 0.216 194 A C 2.268 179.764 177.584 -0.146 0.000 1.186 194 A CA 1.547 53.537 52.037 -0.079 0.000 0.620 194 A CB -0.894 18.101 19.000 -0.008 0.000 0.822 194 A HN 0.575 nan 8.150 nan 0.000 0.443 195 L N -0.538 120.637 121.223 -0.081 0.000 2.046 195 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 195 L C 2.906 179.644 176.870 -0.221 0.000 1.077 195 L CA 1.491 56.273 54.840 -0.096 0.000 0.747 195 L CB -0.467 41.654 42.059 0.104 0.000 0.896 195 L HN 0.344 nan 8.230 nan 0.000 0.432 196 S N -0.321 115.200 115.700 -0.299 0.000 2.370 196 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 196 S C 1.942 176.363 174.600 -0.298 0.000 1.033 196 S CA 1.686 59.666 58.200 -0.367 0.000 1.011 196 S CB -0.205 62.608 63.200 -0.645 0.000 0.852 196 S HN 0.338 nan 8.310 nan 0.000 0.457 197 K N 0.759 120.983 120.400 -0.293 0.000 2.026 197 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 197 K C 2.111 178.539 176.600 -0.287 0.000 1.048 197 K CA 1.177 57.316 56.287 -0.247 0.000 0.929 197 K CB -0.091 32.287 32.500 -0.204 0.000 0.713 197 K HN 0.175 nan 8.250 nan 0.000 0.439 198 Q N 0.526 120.055 119.800 -0.452 0.000 2.167 198 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 198 Q C 2.175 177.772 176.000 -0.672 0.000 0.970 198 Q CA 1.081 56.426 55.803 -0.762 0.000 0.855 198 Q CB -0.076 27.728 28.738 -1.558 0.000 0.911 198 Q HN 0.463 nan 8.270 nan 0.000 0.438 199 I N 0.620 120.932 120.570 -0.430 0.000 2.252 199 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 199 I C 2.341 178.499 176.117 0.069 0.000 1.102 199 I CA 1.127 62.395 61.300 -0.053 0.000 1.385 199 I CB -0.161 37.851 38.000 0.020 0.000 1.064 199 I HN 0.219 nan 8.210 nan 0.000 0.414 200 Q N 0.527 120.298 119.800 -0.047 0.000 2.084 200 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 200 Q C 2.353 178.342 176.000 -0.018 0.000 0.978 200 Q CA 1.458 57.240 55.803 -0.035 0.000 0.844 200 Q CB -0.041 28.645 28.738 -0.088 0.000 0.898 200 Q HN 0.521 nan 8.270 nan 0.000 0.426 201 I N 0.483 121.021 120.570 -0.054 0.000 2.179 201 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 201 I C 2.384 178.537 176.117 0.060 0.000 1.088 201 I CA 0.960 62.246 61.300 -0.023 0.000 1.357 201 I CB -0.418 37.545 38.000 -0.063 0.000 1.051 201 I HN 0.196 nan 8.210 nan 0.000 0.409 202 A N 0.820 123.720 122.820 0.132 0.000 1.940 202 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 202 A C 2.471 180.227 177.584 0.286 0.000 1.176 202 A CA 2.344 54.538 52.037 0.263 0.000 0.631 202 A CB -0.952 18.279 19.000 0.386 0.000 0.814 202 A HN 0.562 nan 8.150 nan 0.000 0.446 203 S N -0.438 115.415 115.700 0.255 0.000 2.419 203 S HA -0.122 4.347 4.470 -0.000 0.000 0.235 203 S C 1.301 175.899 174.600 -0.003 0.000 1.019 203 S CA 1.794 60.006 58.200 0.020 0.000 0.982 203 S CB -0.975 62.109 63.200 -0.193 0.000 0.789 203 S HN 0.884 nan 8.310 nan 0.000 0.490 204 T N -1.943 112.626 114.554 0.025 0.000 3.331 204 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 204 T C 0.040 174.758 174.700 0.031 0.000 1.010 204 T CA -0.524 61.581 62.100 0.009 0.000 0.928 204 T CB -0.324 68.538 68.868 -0.011 0.000 1.154 204 T HN 0.339 nan 8.240 nan 0.000 0.516 205 N N 1.564 120.301 118.700 0.063 0.000 2.545 205 N HA 0.156 4.896 4.740 -0.000 0.000 0.283 205 N C -0.015 175.542 175.510 0.078 0.000 1.596 205 N CA -0.213 52.876 53.050 0.064 0.000 0.862 205 N CB -0.245 38.285 38.487 0.072 0.000 1.422 205 N HN 0.203 nan 8.380 nan 0.000 0.489 206 N N 0.594 119.340 118.700 0.078 0.000 2.735 206 N HA -0.186 4.553 4.740 -0.000 0.000 0.248 206 N C 0.786 176.358 175.510 0.103 0.000 1.083 206 N CA 1.783 54.880 53.050 0.078 0.000 0.703 206 N CB -1.290 37.226 38.487 0.049 0.000 1.005 206 N HN 0.685 nan 8.380 nan 0.000 0.550 207 G N -2.277 106.627 108.800 0.172 0.000 2.179 207 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 207 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 207 G C -0.311 174.649 174.900 0.099 0.000 0.977 207 G CA 0.619 45.819 45.100 0.166 0.000 0.641 207 G HN 0.525 nan 8.290 nan 0.000 0.533 208 Q N -0.170 119.700 119.800 0.117 0.000 2.241 208 Q HA 0.600 4.940 4.340 -0.000 0.000 0.254 208 Q C 0.144 176.304 176.000 0.266 0.000 0.917 208 Q CA -0.709 55.160 55.803 0.110 0.000 0.919 208 Q CB 1.022 29.799 28.738 0.064 0.000 1.237 208 Q HN 0.140 nan 8.270 nan 0.000 0.434 209 F N 1.159 121.103 119.950 -0.009 0.000 2.450 209 F HA 0.063 4.590 4.527 -0.000 0.000 0.339 209 F C 1.733 177.530 175.800 -0.004 0.000 1.146 209 F CA -0.412 57.584 58.000 -0.007 0.000 1.267 209 F CB 0.444 39.435 39.000 -0.015 0.000 1.178 209 F HN 0.611 nan 8.300 nan 0.000 0.585 210 E N 0.093 120.384 120.200 0.152 0.000 2.250 210 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 210 E C -0.187 176.461 176.600 0.081 0.000 0.986 210 E CA 0.608 57.058 56.400 0.083 0.000 0.849 210 E CB 0.355 30.074 29.700 0.031 0.000 0.797 210 E HN 0.362 nan 8.360 nan 0.000 0.482 211 S N 0.763 116.521 115.700 0.098 0.000 2.541 211 S HA 0.337 4.807 4.470 -0.000 0.000 0.280 211 S C -2.649 172.051 174.600 0.167 0.000 1.112 211 S CA -1.272 56.981 58.200 0.088 0.000 0.925 211 S CB 2.116 65.338 63.200 0.036 0.000 1.067 211 S HN -0.018 nan 8.310 nan 0.000 0.479 212 P HA 0.306 nan 4.420 nan 0.000 0.274 212 P C -1.137 176.264 177.300 0.168 0.000 1.231 212 P CA -0.337 62.871 63.100 0.181 0.000 0.790 212 P CB 0.602 32.353 31.700 0.085 0.000 0.951 213 V N 2.888 122.933 119.914 0.219 0.000 2.448 213 V HA 0.200 4.320 4.120 -0.000 0.000 0.295 213 V C 0.282 176.440 176.094 0.107 0.000 1.025 213 V CA -0.765 61.627 62.300 0.153 0.000 0.859 213 V CB 2.041 33.982 31.823 0.196 0.000 0.988 213 V HN 0.259 nan 8.190 nan 0.000 0.431 214 V N 6.821 126.775 119.914 0.067 0.000 2.383 214 V HA 0.490 4.610 4.120 -0.000 0.000 0.275 214 V C -0.018 176.093 176.094 0.029 0.000 1.036 214 V CA -0.271 62.052 62.300 0.038 0.000 0.889 214 V CB 1.311 33.150 31.823 0.026 0.000 0.985 214 V HN 0.611 nan 8.190 nan 0.000 0.459 215 L N 4.914 126.144 121.223 0.010 0.000 2.303 215 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 215 L C -0.774 176.075 176.870 -0.034 0.000 1.011 215 L CA -0.947 53.885 54.840 -0.014 0.000 0.818 215 L CB 2.159 44.201 42.059 -0.028 0.000 1.326 215 L HN 0.348 nan 8.230 nan 0.000 0.435 216 I N 1.202 121.740 120.570 -0.052 0.000 2.359 216 I HA 0.201 4.371 4.170 -0.000 0.000 0.294 216 I C -0.212 175.852 176.117 -0.088 0.000 0.987 216 I CA -0.510 60.758 61.300 -0.054 0.000 1.225 216 I CB 1.173 39.149 38.000 -0.040 0.000 1.366 216 I HN 0.584 nan 8.210 nan 0.000 0.466 217 D N 4.218 124.570 120.400 -0.080 0.000 2.478 217 D HA 0.192 4.832 4.640 -0.000 0.000 0.274 217 D C 1.365 177.614 176.300 -0.085 0.000 1.234 217 D CA -0.426 53.510 54.000 -0.106 0.000 1.069 217 D CB 0.270 41.021 40.800 -0.083 0.000 1.113 217 D HN 0.557 nan 8.370 nan 0.000 0.571 218 G N -1.067 107.684 108.800 -0.081 0.000 2.470 218 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 218 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 218 G C 0.980 175.876 174.900 -0.007 0.000 1.121 218 G CA 0.261 45.344 45.100 -0.028 0.000 0.766 218 G HN 0.497 nan 8.290 nan 0.000 0.553 219 N N 0.973 119.663 118.700 -0.017 0.000 2.268 219 N HA 0.016 4.756 4.740 -0.000 0.000 0.204 219 N C 0.332 175.836 175.510 -0.010 0.000 1.124 219 N CA 0.013 53.058 53.050 -0.009 0.000 0.838 219 N CB 0.226 38.707 38.487 -0.011 0.000 0.994 219 N HN 0.135 nan 8.380 nan 0.000 0.489 220 N N 0.550 119.242 118.700 -0.014 0.000 2.800 220 N HA -0.147 4.592 4.740 -0.000 0.000 0.250 220 N C -0.765 174.735 175.510 -0.016 0.000 1.078 220 N CA 0.807 53.850 53.050 -0.013 0.000 0.804 220 N CB -0.900 37.585 38.487 -0.004 0.000 1.135 220 N HN 0.362 nan 8.380 nan 0.000 0.565 221 Q N 0.503 120.290 119.800 -0.021 0.000 2.235 221 Q HA 0.343 4.683 4.340 -0.000 0.000 0.250 221 Q C 0.656 176.641 176.000 -0.025 0.000 0.909 221 Q CA -0.222 55.568 55.803 -0.021 0.000 0.910 221 Q CB 1.348 30.074 28.738 -0.021 0.000 1.223 221 Q HN 0.186 nan 8.270 nan 0.000 0.432 222 R N 0.296 120.784 120.500 -0.019 0.000 2.490 222 R HA 0.471 4.811 4.340 -0.000 0.000 0.280 222 R C -0.406 175.881 176.300 -0.022 0.000 1.077 222 R CA -0.362 55.727 56.100 -0.019 0.000 1.065 222 R CB 0.962 31.256 30.300 -0.010 0.000 1.003 222 R HN 0.312 nan 8.270 nan 0.000 0.470 223 V N 2.118 122.017 119.914 -0.024 0.000 2.623 223 V HA 0.260 4.380 4.120 -0.000 0.000 0.304 223 V C -0.848 175.234 176.094 -0.019 0.000 1.054 223 V CA -0.476 61.807 62.300 -0.028 0.000 0.882 223 V CB 2.321 34.119 31.823 -0.041 0.000 1.002 223 V HN 0.783 nan 8.190 nan 0.000 0.424 224 S N 7.905 123.593 115.700 -0.020 0.000 2.465 224 S HA 0.557 5.027 4.470 -0.000 0.000 0.279 224 S C -0.232 174.344 174.600 -0.040 0.000 1.201 224 S CA -0.422 57.771 58.200 -0.011 0.000 1.053 224 S CB 0.504 63.698 63.200 -0.010 0.000 0.953 224 S HN 0.568 nan 8.310 nan 0.000 0.488 225 I N 4.007 124.567 120.570 -0.015 0.000 2.342 225 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 225 I C 1.411 177.378 176.117 -0.250 0.000 1.010 225 I CA -0.153 61.085 61.300 -0.103 0.000 1.308 225 I CB 0.543 38.575 38.000 0.052 0.000 1.400 225 I HN 0.778 nan 8.210 nan 0.000 0.488 226 T N 1.339 115.559 114.554 -0.557 0.000 3.087 226 T HA 0.229 4.579 4.350 -0.000 0.000 0.283 226 T C 0.118 174.237 174.700 -0.969 0.000 0.956 226 T CA -0.329 61.410 62.100 -0.603 0.000 0.894 226 T CB -0.092 68.639 68.868 -0.227 0.000 1.160 226 T HN 0.628 nan 8.240 nan 0.000 0.532 227 N N -0.231 117.749 118.700 -1.200 0.000 2.927 227 N HA 0.605 5.345 4.740 -0.000 0.000 0.248 227 N C 0.537 175.687 175.510 -0.601 0.000 1.443 227 N CA -0.447 52.144 53.050 -0.766 0.000 0.870 227 N CB 0.838 39.126 38.487 -0.332 0.000 1.444 227 N HN -0.013 nan 8.380 nan 0.000 0.519 228 A N -0.390 122.241 122.820 -0.315 0.000 2.239 228 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 228 A C 1.078 178.458 177.584 -0.339 0.000 1.171 228 A CA 0.880 52.681 52.037 -0.393 0.000 0.768 228 A CB -0.864 17.576 19.000 -0.933 0.000 0.790 228 A HN 0.580 nan 8.150 nan 0.000 0.478 229 S N -0.300 115.253 115.700 -0.245 0.000 2.575 229 S HA 0.398 4.868 4.470 -0.000 0.000 0.215 229 S C 1.051 175.569 174.600 -0.137 0.000 0.966 229 S CA 0.242 58.345 58.200 -0.162 0.000 0.911 229 S CB -0.178 62.949 63.200 -0.122 0.000 0.780 229 S HN 0.728 nan 8.310 nan 0.000 0.514 230 A N 1.608 124.327 122.820 -0.168 0.000 2.483 230 A HA 0.257 4.577 4.320 -0.000 0.000 0.238 230 A C 1.369 178.912 177.584 -0.068 0.000 1.070 230 A CA -0.236 51.726 52.037 -0.125 0.000 0.770 230 A CB 0.087 18.994 19.000 -0.154 0.000 1.008 230 A HN 0.413 nan 8.150 nan 0.000 0.497 231 R N 1.564 122.036 120.500 -0.048 0.000 2.105 231 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 231 R C 1.721 178.027 176.300 0.009 0.000 1.135 231 R CA 1.876 57.965 56.100 -0.020 0.000 0.967 231 R CB -0.309 29.977 30.300 -0.023 0.000 0.861 231 R HN 0.649 nan 8.270 nan 0.000 0.442 232 V N 0.142 120.065 119.914 0.015 0.000 2.594 232 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 232 V C 1.838 177.996 176.094 0.108 0.000 1.069 232 V CA 1.709 64.054 62.300 0.074 0.000 1.082 232 V CB 0.192 32.068 31.823 0.087 0.000 0.680 232 V HN 0.243 nan 8.190 nan 0.000 0.469 233 V N 0.401 120.351 119.914 0.060 0.000 2.500 233 V HA -0.106 4.014 4.120 -0.000 0.000 0.243 233 V C 2.658 178.767 176.094 0.024 0.000 1.039 233 V CA 2.067 64.395 62.300 0.046 0.000 1.053 233 V CB -0.548 31.264 31.823 -0.018 0.000 0.695 233 V HN 0.785 nan 8.190 nan 0.000 0.463 234 T N -3.041 111.515 114.554 0.004 0.000 3.043 234 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 234 T C 1.122 175.844 174.700 0.036 0.000 1.094 234 T CA 1.107 63.215 62.100 0.012 0.000 1.127 234 T CB 0.071 68.935 68.868 -0.007 0.000 0.905 234 T HN 0.355 nan 8.240 nan 0.000 0.490 235 S N 0.878 116.608 115.700 0.050 0.000 2.941 235 S HA 0.406 4.876 4.470 -0.000 0.000 0.248 235 S C 0.176 174.837 174.600 0.101 0.000 0.962 235 S CA -0.753 57.486 58.200 0.064 0.000 1.092 235 S CB 0.286 63.517 63.200 0.051 0.000 1.113 235 S HN 0.444 nan 8.310 nan 0.000 0.512 236 N N 1.349 120.125 118.700 0.127 0.000 2.798 236 N HA 0.220 4.960 4.740 -0.000 0.000 0.341 236 N C -0.238 175.405 175.510 0.221 0.000 0.704 236 N CA -0.249 52.923 53.050 0.204 0.000 1.540 236 N CB -0.338 38.290 38.487 0.234 0.000 1.182 236 N HN 0.337 nan 8.380 nan 0.000 1.597 237 I N 1.806 122.512 120.570 0.226 0.000 2.821 237 I HA 0.094 4.264 4.170 -0.000 0.000 0.294 237 I C 0.760 176.884 176.117 0.011 0.000 1.210 237 I CA 0.557 61.905 61.300 0.080 0.000 1.430 237 I CB 0.820 38.880 38.000 0.099 0.000 1.356 237 I HN 0.481 nan 8.210 nan 0.000 0.563 238 A N 8.040 130.820 122.820 -0.066 0.000 2.382 238 A HA 0.484 4.804 4.320 -0.000 0.000 0.228 238 A C 0.112 177.647 177.584 -0.081 0.000 1.217 238 A CA -0.008 51.994 52.037 -0.058 0.000 0.923 238 A CB 0.250 19.217 19.000 -0.054 0.000 0.979 238 A HN 0.587 nan 8.150 nan 0.000 0.515 239 L N 0.125 121.330 121.223 -0.029 0.000 2.505 239 L HA 0.493 4.832 4.340 -0.000 0.000 0.259 239 L C -1.484 175.510 176.870 0.206 0.000 0.952 239 L CA -0.480 54.383 54.840 0.038 0.000 0.840 239 L CB 2.309 44.417 42.059 0.083 0.000 1.358 239 L HN 0.060 nan 8.230 nan 0.000 0.409 240 L N 3.238 124.495 121.223 0.056 0.000 2.333 240 L HA 0.469 4.809 4.340 -0.000 0.000 0.280 240 L C -0.509 176.239 176.870 -0.203 0.000 1.004 240 L CA -0.813 53.963 54.840 -0.106 0.000 0.820 240 L CB 2.037 44.014 42.059 -0.137 0.000 1.247 240 L HN 0.365 nan 8.230 nan 0.000 0.416 241 L N 4.011 124.840 121.223 -0.657 0.000 2.410 241 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 241 L C 0.530 177.186 176.870 -0.357 0.000 1.152 241 L CA 0.541 55.008 54.840 -0.621 0.000 0.855 241 L CB 0.274 41.652 42.059 -1.135 0.000 1.129 241 L HN 0.559 nan 8.230 nan 0.000 0.463 242 N N 3.900 122.473 118.700 -0.211 0.000 2.458 242 N HA -0.041 4.699 4.740 -0.000 0.000 0.258 242 N C 1.101 176.511 175.510 -0.167 0.000 1.219 242 N CA 0.317 53.272 53.050 -0.158 0.000 0.902 242 N CB 0.788 39.211 38.487 -0.107 0.000 1.076 242 N HN 0.780 nan 8.380 nan 0.000 0.455 243 R N 3.161 123.573 120.500 -0.147 0.000 2.159 243 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 243 R C 0.622 176.861 176.300 -0.103 0.000 1.131 243 R CA 1.192 57.214 56.100 -0.131 0.000 0.982 243 R CB -0.246 29.988 30.300 -0.110 0.000 0.868 243 R HN 0.480 nan 8.270 nan 0.000 0.453 244 N N 0.854 119.500 118.700 -0.090 0.000 2.520 244 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 244 N C 0.204 175.671 175.510 -0.072 0.000 1.068 244 N CA 0.801 53.808 53.050 -0.072 0.000 0.911 244 N CB -0.093 38.356 38.487 -0.063 0.000 0.961 244 N HN 0.403 nan 8.380 nan 0.000 0.446 245 N N 0.156 118.800 118.700 -0.093 0.000 2.204 245 N HA 0.216 4.955 4.740 -0.000 0.000 0.219 245 N C -0.375 175.082 175.510 -0.088 0.000 1.151 245 N CA 0.031 53.027 53.050 -0.089 0.000 0.867 245 N CB 1.365 39.784 38.487 -0.113 0.000 1.043 245 N HN 0.203 nan 8.380 nan 0.000 0.516 246 I N 0.683 121.198 120.570 -0.092 0.000 2.406 246 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 246 I C 0.475 176.558 176.117 -0.057 0.000 0.999 246 I CA -0.869 60.380 61.300 -0.086 0.000 1.124 246 I CB 1.789 39.712 38.000 -0.128 0.000 1.289 246 I HN -0.115 nan 8.210 nan 0.000 0.441 247 A N 0.000 122.800 122.820 -0.034 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 247 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 247 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486