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 1kn0_1_C DATA FIRST_RESID 25 DATA SEQUENCE CFGQCQYTAE EYQAIQKALR QRLGPEYISS RMAGGGQKVC YIEGHRVINL DATA SEQUENCE ANEMFGYNGW AHSITQQNVD FVDLNNGKFY VGVCAFVRVQ LKDGSYHEDV DATA SEQUENCE GYGVSEGLKS KALSLEKARK EAVTDGLKRA LRSFGNALGN CILDKDYLRS DATA SEQUENCE LNKLPRQLPL EVDLTKAKRQ DLEPSVEEAR YNSC 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 174.998 174.990 0.014 0.000 1.270 25 C CA 0.000 59.028 59.018 0.016 0.000 1.963 25 C CB 0.000 27.766 27.740 0.044 0.000 2.134 26 F N 2.037 121.948 119.950 -0.064 0.000 2.420 26 F HA 0.555 5.082 4.527 -0.000 0.000 0.352 26 F C 1.407 177.175 175.800 -0.054 0.000 1.108 26 F CA 2.163 60.121 58.000 -0.071 0.000 1.162 26 F CB 1.073 40.030 39.000 -0.071 0.000 1.118 26 F HN 1.717 nan 8.300 nan 0.000 0.510 27 G N 3.715 112.215 108.800 -0.501 0.000 2.241 27 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 27 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 27 G C 0.969 175.774 174.900 -0.158 0.000 0.998 27 G CA 0.407 45.366 45.100 -0.235 0.000 0.621 27 G HN 0.534 nan 8.290 nan 0.000 0.519 28 Q N -0.164 119.548 119.800 -0.146 0.000 2.263 28 Q HA 0.194 4.534 4.340 -0.000 0.000 0.196 28 Q C 1.812 177.729 176.000 -0.137 0.000 0.965 28 Q CA 0.933 56.675 55.803 -0.102 0.000 0.851 28 Q CB -0.472 28.230 28.738 -0.061 0.000 0.948 28 Q HN 0.606 nan 8.270 nan 0.000 0.516 29 C N 3.185 122.378 119.300 -0.178 0.000 2.431 29 C HA -0.056 4.404 4.460 -0.000 0.000 0.397 29 C C 0.676 175.525 174.990 -0.235 0.000 1.436 29 C CA 0.359 59.255 59.018 -0.203 0.000 1.596 29 C CB -0.831 26.756 27.740 -0.256 0.000 2.550 29 C HN 0.333 nan 8.230 nan 0.000 0.596 30 Q N 1.132 120.827 119.800 -0.175 0.000 2.337 30 Q HA 0.398 4.738 4.340 -0.000 0.000 0.266 30 Q C -0.997 174.936 176.000 -0.112 0.000 1.023 30 Q CA -0.530 55.201 55.803 -0.119 0.000 0.829 30 Q CB 1.580 30.292 28.738 -0.043 0.000 1.306 30 Q HN 0.689 nan 8.270 nan 0.000 0.449 31 Y N 0.984 121.288 120.300 0.006 0.000 2.550 31 Y HA -0.004 4.546 4.550 0.000 0.000 0.343 31 Y C 1.269 177.198 175.900 0.049 0.000 1.245 31 Y CA 0.361 58.490 58.100 0.049 0.000 1.462 31 Y CB 0.658 39.189 38.460 0.118 0.000 1.340 31 Y HN 0.516 nan 8.280 nan 0.000 0.604 32 T N -1.267 113.425 114.554 0.230 0.000 2.918 32 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 32 T C 1.160 175.973 174.700 0.188 0.000 1.001 32 T CA -0.450 61.739 62.100 0.148 0.000 1.041 32 T CB 1.558 70.489 68.868 0.105 0.000 1.028 32 T HN 0.768 nan 8.240 nan 0.000 0.511 33 A N 1.131 124.033 122.820 0.135 0.000 1.917 33 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 33 A C 2.112 179.798 177.584 0.170 0.000 1.182 33 A CA 2.045 54.176 52.037 0.158 0.000 0.633 33 A CB -1.087 17.972 19.000 0.097 0.000 0.819 33 A HN 0.956 nan 8.150 nan 0.000 0.448 34 E N -0.432 119.838 120.200 0.117 0.000 2.031 34 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 34 E C 2.028 178.674 176.600 0.078 0.000 0.994 34 E CA 1.462 57.911 56.400 0.082 0.000 0.800 34 E CB -0.255 29.483 29.700 0.063 0.000 0.752 34 E HN 0.814 nan 8.360 nan 0.000 0.447 35 E N -0.429 119.845 120.200 0.123 0.000 2.106 35 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 35 E C 1.966 178.593 176.600 0.046 0.000 0.984 35 E CA 0.782 57.258 56.400 0.126 0.000 0.806 35 E CB -0.147 29.709 29.700 0.260 0.000 0.750 35 E HN 0.355 nan 8.360 nan 0.000 0.458 36 Y N 1.541 121.852 120.300 0.018 0.000 2.097 36 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 36 Y C 2.327 178.178 175.900 -0.082 0.000 1.152 36 Y CA 2.426 60.465 58.100 -0.102 0.000 1.136 36 Y CB -0.640 37.800 38.460 -0.033 0.000 0.975 36 Y HN 0.054 nan 8.280 nan 0.000 0.498 37 Q N 0.048 119.655 119.800 -0.322 0.000 2.096 37 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 37 Q C 2.356 178.174 176.000 -0.305 0.000 0.982 37 Q CA 1.789 57.380 55.803 -0.352 0.000 0.850 37 Q CB -0.412 28.303 28.738 -0.038 0.000 0.901 37 Q HN 0.655 nan 8.270 nan 0.000 0.422 38 A N 0.577 123.281 122.820 -0.194 0.000 1.877 38 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 38 A C 1.968 179.431 177.584 -0.202 0.000 1.186 38 A CA 1.344 53.291 52.037 -0.151 0.000 0.620 38 A CB -0.642 18.308 19.000 -0.083 0.000 0.822 38 A HN 0.460 nan 8.150 nan 0.000 0.443 39 I N -0.744 119.677 120.570 -0.247 0.000 2.315 39 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 39 I C 2.757 178.701 176.117 -0.288 0.000 1.117 39 I CA 1.709 62.850 61.300 -0.265 0.000 1.404 39 I CB -0.268 37.578 38.000 -0.257 0.000 1.071 39 I HN 0.450 nan 8.210 nan 0.000 0.419 40 Q N 1.644 121.187 119.800 -0.428 0.000 2.096 40 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 40 Q C 2.018 177.881 176.000 -0.230 0.000 0.982 40 Q CA 1.890 57.463 55.803 -0.384 0.000 0.850 40 Q CB -0.039 28.297 28.738 -0.669 0.000 0.901 40 Q HN 0.353 nan 8.270 nan 0.000 0.422 41 K N -0.486 119.782 120.400 -0.220 0.000 2.007 41 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 41 K C 2.160 178.681 176.600 -0.132 0.000 1.047 41 K CA 0.999 57.200 56.287 -0.144 0.000 0.937 41 K CB -0.365 32.062 32.500 -0.122 0.000 0.718 41 K HN 0.273 nan 8.250 nan 0.000 0.438 42 A N 1.765 124.495 122.820 -0.150 0.000 1.917 42 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 42 A C 2.129 179.618 177.584 -0.158 0.000 1.182 42 A CA 1.421 53.369 52.037 -0.148 0.000 0.633 42 A CB -0.834 18.066 19.000 -0.168 0.000 0.819 42 A HN 0.201 nan 8.150 nan 0.000 0.448 43 L N -1.183 119.942 121.223 -0.164 0.000 2.261 43 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 43 L C 2.769 179.570 176.870 -0.115 0.000 1.114 43 L CA 1.105 55.861 54.840 -0.138 0.000 0.777 43 L CB -0.388 41.621 42.059 -0.083 0.000 0.910 43 L HN 0.394 nan 8.230 nan 0.000 0.440 44 R N -0.366 120.072 120.500 -0.104 0.000 2.115 44 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 44 R C 0.700 176.940 176.300 -0.100 0.000 1.111 44 R CA 0.257 56.303 56.100 -0.091 0.000 0.976 44 R CB -0.152 30.104 30.300 -0.074 0.000 0.870 44 R HN 0.473 nan 8.270 nan 0.000 0.445 45 Q N 1.002 120.739 119.800 -0.105 0.000 2.354 45 Q HA -0.049 4.291 4.340 -0.000 0.000 0.310 45 Q C -0.178 175.747 176.000 -0.126 0.000 1.104 45 Q CA 0.760 56.505 55.803 -0.098 0.000 0.968 45 Q CB 0.454 29.132 28.738 -0.099 0.000 1.251 45 Q HN 0.103 nan 8.270 nan 0.000 0.411 46 R N 1.238 121.681 120.500 -0.095 0.000 2.540 46 R HA 0.349 4.689 4.340 -0.000 0.000 0.287 46 R C -0.521 175.738 176.300 -0.068 0.000 0.980 46 R CA -0.955 55.065 56.100 -0.133 0.000 0.966 46 R CB 0.753 31.026 30.300 -0.046 0.000 1.106 46 R HN 0.393 nan 8.270 nan 0.000 0.480 47 L N 1.406 122.566 121.223 -0.105 0.000 2.439 47 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 47 L C 1.300 178.305 176.870 0.224 0.000 1.179 47 L CA 0.500 55.326 54.840 -0.023 0.000 0.828 47 L CB 0.552 42.527 42.059 -0.141 0.000 1.106 47 L HN 0.753 nan 8.230 nan 0.000 0.467 48 G N 2.426 111.406 108.800 0.301 0.000 2.588 48 G HA2 0.386 4.346 3.960 -0.000 0.000 0.281 48 G HA3 0.386 4.346 3.960 -0.000 0.000 0.281 48 G C -1.952 173.067 174.900 0.198 0.000 1.236 48 G CA -0.821 44.411 45.100 0.220 0.000 0.969 48 G HN 0.534 nan 8.290 nan 0.000 0.504 49 P HA 0.018 nan 4.420 nan 0.000 0.226 49 P C 1.062 178.359 177.300 -0.005 0.000 1.153 49 P CA 0.776 63.891 63.100 0.024 0.000 0.777 49 P CB 0.257 31.945 31.700 -0.020 0.000 0.794 50 E N -2.176 117.997 120.200 -0.045 0.000 2.409 50 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 50 E C 0.899 177.323 176.600 -0.293 0.000 1.024 50 E CA 1.021 57.304 56.400 -0.195 0.000 0.861 50 E CB -0.670 28.843 29.700 -0.311 0.000 0.788 50 E HN 0.488 nan 8.360 nan 0.000 0.521 51 Y N -0.448 119.826 120.300 -0.043 0.000 2.535 51 Y HA 0.135 4.685 4.550 -0.000 0.000 0.266 51 Y C 0.693 176.536 175.900 -0.096 0.000 1.088 51 Y CA -0.556 57.504 58.100 -0.066 0.000 1.285 51 Y CB 0.593 39.023 38.460 -0.050 0.000 1.166 51 Y HN -0.065 nan 8.280 nan 0.000 0.525 52 I N 0.191 120.801 120.570 0.067 0.000 2.720 52 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 52 I C 0.463 176.473 176.117 -0.177 0.000 1.090 52 I CA 0.061 61.332 61.300 -0.048 0.000 1.384 52 I CB 0.730 38.725 38.000 -0.008 0.000 1.420 52 I HN -0.042 nan 8.210 nan 0.000 0.575 53 S N 2.126 117.606 115.700 -0.368 0.000 2.794 53 S HA 0.814 5.284 4.470 -0.000 0.000 0.299 53 S C -0.713 173.660 174.600 -0.379 0.000 1.179 53 S CA -0.685 57.237 58.200 -0.463 0.000 0.838 53 S CB 2.236 64.942 63.200 -0.823 0.000 1.206 53 S HN 0.813 nan 8.310 nan 0.000 0.523 54 S N -0.046 115.570 115.700 -0.140 0.000 2.547 54 S HA 0.820 5.290 4.470 -0.000 0.000 0.270 54 S C -1.374 173.386 174.600 0.267 0.000 1.150 54 S CA -1.062 57.206 58.200 0.114 0.000 0.850 54 S CB 1.782 65.011 63.200 0.048 0.000 1.118 54 S HN 0.673 nan 8.310 nan 0.000 0.461 55 R N -0.171 120.482 120.500 0.255 0.000 2.867 55 R HA 0.635 4.975 4.340 -0.000 0.000 0.268 55 R C -1.387 174.972 176.300 0.099 0.000 1.014 55 R CA -0.961 55.238 56.100 0.166 0.000 0.946 55 R CB 1.432 31.803 30.300 0.118 0.000 1.208 55 R HN 0.588 nan 8.270 nan 0.000 0.477 56 M N 2.062 121.701 119.600 0.066 0.000 2.055 56 M HA 0.409 4.889 4.480 -0.000 0.000 0.347 56 M C -0.815 175.508 176.300 0.039 0.000 1.123 56 M CA -0.794 54.535 55.300 0.048 0.000 1.035 56 M CB 1.165 33.788 32.600 0.038 0.000 1.484 56 M HN 0.727 nan 8.290 nan 0.000 0.428 57 A N 3.834 126.678 122.820 0.040 0.000 2.567 57 A HA 0.420 4.740 4.320 -0.000 0.000 0.240 57 A C 0.913 178.515 177.584 0.029 0.000 1.053 57 A CA 0.241 52.298 52.037 0.033 0.000 0.755 57 A CB -0.510 18.509 19.000 0.033 0.000 0.978 57 A HN 1.060 nan 8.150 nan 0.000 0.507 58 G N 1.421 110.238 108.800 0.029 0.000 2.298 58 G HA2 0.478 4.438 3.960 -0.000 0.000 0.284 58 G HA3 0.478 4.438 3.960 -0.000 0.000 0.284 58 G C 1.320 176.237 174.900 0.028 0.000 1.013 58 G CA 0.519 45.636 45.100 0.029 0.000 1.365 58 G HN 2.333 nan 8.290 nan 0.000 0.415 59 G N 1.643 110.457 108.800 0.025 0.000 2.383 59 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.229 59 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.229 59 G C 1.157 176.069 174.900 0.021 0.000 1.089 59 G CA 0.503 45.616 45.100 0.022 0.000 0.640 59 G HN 1.552 nan 8.290 nan 0.000 0.510 60 G N -0.169 108.644 108.800 0.022 0.000 2.525 60 G HA2 0.508 4.468 3.960 -0.000 0.000 0.276 60 G HA3 0.508 4.468 3.960 -0.000 0.000 0.276 60 G C 0.464 175.378 174.900 0.023 0.000 1.388 60 G CA 0.818 45.931 45.100 0.022 0.000 1.050 60 G HN 0.646 nan 8.290 nan 0.000 0.520 61 Q N -0.868 118.946 119.800 0.024 0.000 2.500 61 Q HA 0.354 4.694 4.340 -0.000 0.000 0.173 61 Q C 0.463 176.483 176.000 0.033 0.000 1.079 61 Q CA -0.412 55.406 55.803 0.025 0.000 0.960 61 Q CB 0.199 28.950 28.738 0.021 0.000 2.832 61 Q HN 0.524 nan 8.270 nan 0.000 0.476 62 K N 0.735 121.155 120.400 0.033 0.000 2.276 62 K HA 0.324 4.644 4.320 -0.000 0.000 0.285 62 K C -1.400 175.235 176.600 0.058 0.000 1.062 62 K CA -0.197 56.117 56.287 0.044 0.000 0.918 62 K CB 0.420 32.940 32.500 0.032 0.000 1.055 62 K HN 0.264 nan 8.250 nan 0.000 0.477 63 V N 5.453 125.419 119.914 0.087 0.000 2.370 63 V HA 0.196 4.316 4.120 -0.000 0.000 0.283 63 V C -0.106 176.095 176.094 0.179 0.000 1.023 63 V CA -0.923 61.445 62.300 0.113 0.000 0.857 63 V CB 1.055 32.942 31.823 0.107 0.000 0.985 63 V HN 0.899 nan 8.190 nan 0.000 0.443 64 C N 5.923 125.309 119.300 0.143 0.000 2.405 64 C HA 0.811 5.271 4.460 -0.000 0.000 0.365 64 C C -0.120 175.001 174.990 0.220 0.000 1.233 64 C CA -0.563 58.529 59.018 0.123 0.000 2.230 64 C CB -0.238 27.537 27.740 0.059 0.000 2.443 64 C HN 0.940 nan 8.230 nan 0.000 0.556 65 Y N -0.411 119.922 120.300 0.055 0.000 2.725 65 Y HA 0.800 5.350 4.550 -0.000 0.000 0.333 65 Y C -1.391 174.542 175.900 0.056 0.000 1.242 65 Y CA -1.612 56.518 58.100 0.051 0.000 1.059 65 Y CB 0.575 39.061 38.460 0.043 0.000 1.306 65 Y HN 0.468 nan 8.280 nan 0.000 0.454 66 I N 2.139 122.816 120.570 0.178 0.000 2.406 66 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 66 I C -0.572 175.676 176.117 0.218 0.000 0.999 66 I CA -0.875 60.462 61.300 0.062 0.000 1.124 66 I CB 1.848 39.876 38.000 0.046 0.000 1.289 66 I HN 0.628 nan 8.210 nan 0.000 0.441 67 E N 3.472 123.746 120.200 0.125 0.000 2.398 67 E HA 0.059 4.409 4.350 -0.000 0.000 0.263 67 E C 1.074 177.736 176.600 0.103 0.000 1.046 67 E CA 0.176 56.717 56.400 0.235 0.000 0.908 67 E CB 1.021 30.870 29.700 0.248 0.000 0.963 67 E HN 0.846 nan 8.360 nan 0.000 0.431 68 G N 2.833 111.746 108.800 0.187 0.000 2.586 68 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 68 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 68 G C 1.262 176.222 174.900 0.100 0.000 1.216 68 G CA 1.430 46.614 45.100 0.140 0.000 0.786 68 G HN 0.862 nan 8.290 nan 0.000 0.583 69 H N 0.743 119.868 119.070 0.091 0.000 2.466 69 H HA -0.023 4.533 4.556 -0.000 0.000 0.297 69 H C 2.322 177.702 175.328 0.088 0.000 1.113 69 H CA 1.426 57.525 56.048 0.085 0.000 1.273 69 H CB -0.373 29.433 29.762 0.073 0.000 1.371 69 H HN 0.257 nan 8.280 nan 0.000 0.528 70 R N 0.800 120.980 120.500 -0.533 0.000 2.064 70 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 70 R C 2.858 179.113 176.300 -0.075 0.000 1.144 70 R CA 1.219 57.161 56.100 -0.263 0.000 0.932 70 R CB -0.893 29.301 30.300 -0.178 0.000 0.833 70 R HN 0.277 nan 8.270 nan 0.000 0.429 71 V N 2.234 122.100 119.914 -0.079 0.000 2.278 71 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 71 V C 2.553 178.574 176.094 -0.122 0.000 1.062 71 V CA 1.923 64.163 62.300 -0.100 0.000 1.038 71 V CB -0.577 31.205 31.823 -0.068 0.000 0.646 71 V HN 0.263 nan 8.190 nan 0.000 0.447 72 I N 0.297 120.843 120.570 -0.040 0.000 2.118 72 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 72 I C 2.481 178.621 176.117 0.038 0.000 1.070 72 I CA 1.913 63.233 61.300 0.032 0.000 1.327 72 I CB -0.604 37.498 38.000 0.169 0.000 1.034 72 I HN 0.406 nan 8.210 nan 0.000 0.405 73 N N 0.797 119.529 118.700 0.053 0.000 2.166 73 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 73 N C 1.987 177.493 175.510 -0.006 0.000 1.019 73 N CA 1.134 54.224 53.050 0.066 0.000 0.856 73 N CB -0.332 38.206 38.487 0.084 0.000 0.993 73 N HN 0.334 nan 8.380 nan 0.000 0.426 74 L N 0.750 121.932 121.223 -0.067 0.000 2.042 74 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 74 L C 2.346 179.052 176.870 -0.272 0.000 1.076 74 L CA 1.292 56.036 54.840 -0.160 0.000 0.749 74 L CB -0.381 41.541 42.059 -0.228 0.000 0.893 74 L HN 0.139 nan 8.230 nan 0.000 0.432 75 A N -0.302 122.308 122.820 -0.351 0.000 1.897 75 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 75 A C 1.983 179.387 177.584 -0.300 0.000 1.181 75 A CA 1.506 53.205 52.037 -0.563 0.000 0.620 75 A CB -0.499 17.775 19.000 -1.209 0.000 0.821 75 A HN 0.440 nan 8.150 nan 0.000 0.443 76 N N -0.045 118.662 118.700 0.012 0.000 2.289 76 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 76 N C 1.442 177.041 175.510 0.148 0.000 1.016 76 N CA 1.223 54.453 53.050 0.300 0.000 0.872 76 N CB -0.146 38.546 38.487 0.341 0.000 0.973 76 N HN 0.455 nan 8.380 nan 0.000 0.433 77 E N 0.353 120.553 120.200 0.001 0.000 2.060 77 E HA 0.061 4.411 4.350 -0.000 0.000 0.189 77 E C 2.008 178.520 176.600 -0.147 0.000 0.974 77 E CA 0.341 56.719 56.400 -0.037 0.000 0.808 77 E CB -0.159 29.511 29.700 -0.049 0.000 0.768 77 E HN 0.224 nan 8.360 nan 0.000 0.453 78 M N -0.450 118.935 119.600 -0.360 0.000 2.117 78 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 78 M C 1.650 177.562 176.300 -0.647 0.000 1.065 78 M CA 1.450 56.353 55.300 -0.662 0.000 1.114 78 M CB -0.580 31.314 32.600 -1.176 0.000 1.361 78 M HN 0.064 nan 8.290 nan 0.000 0.408 79 F N -0.860 119.084 119.950 -0.011 0.000 2.727 79 F HA 0.450 4.977 4.527 -0.000 0.000 0.302 79 F C 1.182 177.079 175.800 0.161 0.000 1.107 79 F CA 0.122 58.184 58.000 0.102 0.000 1.277 79 F CB 0.120 39.207 39.000 0.145 0.000 1.079 79 F HN 0.245 nan 8.300 nan 0.000 0.594 80 G N 0.658 109.643 108.800 0.309 0.000 2.788 80 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.686 80 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.686 80 G C 0.125 175.209 174.900 0.308 0.000 1.147 80 G CA -0.398 44.850 45.100 0.246 0.000 0.755 80 G HN 0.431 nan 8.290 nan 0.000 0.634 81 Y N 0.569 121.019 120.300 0.250 0.000 2.283 81 Y HA -0.209 4.341 4.550 -0.000 0.000 0.285 81 Y C 1.857 177.816 175.900 0.098 0.000 1.176 81 Y CA 2.024 60.246 58.100 0.203 0.000 1.229 81 Y CB -0.094 38.436 38.460 0.117 0.000 0.975 81 Y HN 0.708 nan 8.280 nan 0.000 0.537 82 N N 0.239 118.569 118.700 -0.616 0.000 2.234 82 N HA 0.189 4.929 4.740 -0.000 0.000 0.227 82 N C 1.128 176.632 175.510 -0.010 0.000 1.151 82 N CA 0.433 53.234 53.050 -0.416 0.000 0.865 82 N CB 0.110 38.183 38.487 -0.690 0.000 1.066 82 N HN 0.471 nan 8.380 nan 0.000 0.515 83 G N -0.482 108.418 108.800 0.166 0.000 2.921 83 G HA2 0.112 4.072 3.960 -0.000 0.000 0.213 83 G HA3 0.112 4.072 3.960 -0.000 0.000 0.213 83 G C 0.108 175.262 174.900 0.423 0.000 1.143 83 G CA -0.260 45.022 45.100 0.303 0.000 0.764 83 G HN 0.416 nan 8.290 nan 0.000 0.542 84 W N -1.120 120.316 121.300 0.228 0.000 3.029 84 W HA 0.812 5.473 4.660 0.000 0.000 0.339 84 W C -1.063 175.569 176.519 0.189 0.000 1.198 84 W CA -1.662 55.770 57.345 0.145 0.000 1.148 84 W CB 1.105 30.525 29.460 -0.067 0.000 1.451 84 W HN 0.209 nan 8.180 nan 0.000 0.564 85 A N 1.700 124.579 122.820 0.099 0.000 2.609 85 A HA 0.828 5.148 4.320 -0.000 0.000 0.291 85 A C -1.852 175.832 177.584 0.166 0.000 1.096 85 A CA -0.690 51.207 52.037 -0.232 0.000 0.684 85 A CB 1.861 20.631 19.000 -0.383 0.000 1.282 85 A HN 1.235 nan 8.150 nan 0.000 0.412 86 H N -1.223 117.792 119.070 -0.093 0.000 3.016 86 H HA 0.871 5.427 4.556 -0.000 0.000 0.362 86 H C -0.722 174.619 175.328 0.021 0.000 1.233 86 H CA -0.193 55.905 56.048 0.084 0.000 1.124 86 H CB 1.901 31.797 29.762 0.223 0.000 1.850 86 H HN 1.199 nan 8.280 nan 0.000 0.549 87 S N 1.557 117.209 115.700 -0.079 0.000 2.579 87 S HA 0.485 4.955 4.470 -0.000 0.000 0.272 87 S C -1.147 173.424 174.600 -0.048 0.000 1.141 87 S CA -1.068 57.037 58.200 -0.159 0.000 0.843 87 S CB 1.227 64.381 63.200 -0.076 0.000 1.122 87 S HN 0.660 nan 8.310 nan 0.000 0.468 88 I N 2.695 123.232 120.570 -0.055 0.000 2.297 88 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 88 I C 1.150 177.292 176.117 0.043 0.000 1.033 88 I CA -0.519 60.796 61.300 0.024 0.000 1.253 88 I CB 1.206 39.210 38.000 0.008 0.000 1.396 88 I HN 0.810 nan 8.210 nan 0.000 0.476 89 T N 4.200 118.810 114.554 0.094 0.000 2.777 89 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 89 T C 0.617 175.355 174.700 0.063 0.000 1.040 89 T CA 1.301 63.442 62.100 0.070 0.000 1.141 89 T CB -0.054 68.870 68.868 0.093 0.000 0.868 89 T HN 0.673 nan 8.240 nan 0.000 0.444 90 Q N -0.382 119.505 119.800 0.145 0.000 2.594 90 Q HA 0.364 4.704 4.340 -0.000 0.000 0.278 90 Q C -2.237 173.901 176.000 0.229 0.000 0.961 90 Q CA -0.718 55.168 55.803 0.139 0.000 0.844 90 Q CB 1.538 30.317 28.738 0.069 0.000 1.475 90 Q HN 0.214 nan 8.270 nan 0.000 0.389 91 Q N 2.630 122.512 119.800 0.135 0.000 2.274 91 Q HA 0.511 4.851 4.340 -0.000 0.000 0.268 91 Q C -1.939 174.102 176.000 0.068 0.000 1.015 91 Q CA -0.568 55.292 55.803 0.094 0.000 0.775 91 Q CB 1.655 30.406 28.738 0.022 0.000 1.256 91 Q HN 0.595 nan 8.270 nan 0.000 0.442 92 N N 2.362 121.107 118.700 0.074 0.000 2.314 92 N HA 0.365 5.105 4.740 -0.000 0.000 0.294 92 N C -1.649 173.847 175.510 -0.023 0.000 1.029 92 N CA -0.464 52.616 53.050 0.050 0.000 0.845 92 N CB 2.092 40.650 38.487 0.118 0.000 1.321 92 N HN 0.351 nan 8.380 nan 0.000 0.481 93 V N 3.773 123.662 119.914 -0.042 0.000 2.387 93 V HA 0.080 4.200 4.120 -0.000 0.000 0.260 93 V C 0.620 176.678 176.094 -0.061 0.000 1.054 93 V CA -0.177 62.062 62.300 -0.101 0.000 0.967 93 V CB 0.828 32.598 31.823 -0.089 0.000 1.036 93 V HN 0.755 nan 8.190 nan 0.000 0.481 94 D N 4.120 124.459 120.400 -0.102 0.000 2.097 94 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 94 D C 0.226 176.626 176.300 0.167 0.000 0.984 94 D CA 1.837 55.868 54.000 0.052 0.000 0.826 94 D CB 0.161 41.048 40.800 0.146 0.000 0.973 94 D HN 0.603 nan 8.370 nan 0.000 0.460 95 F N -3.066 116.922 119.950 0.063 0.000 2.744 95 F HA 0.489 5.016 4.527 -0.000 0.000 0.311 95 F C -1.618 174.222 175.800 0.066 0.000 1.144 95 F CA -1.345 56.696 58.000 0.067 0.000 0.938 95 F CB 1.192 40.243 39.000 0.087 0.000 1.292 95 F HN -0.372 nan 8.300 nan 0.000 0.444 96 V N 2.585 122.702 119.914 0.338 0.000 2.454 96 V HA 0.331 4.451 4.120 -0.000 0.000 0.267 96 V C -1.304 175.007 176.094 0.362 0.000 0.993 96 V CA -0.478 61.974 62.300 0.254 0.000 0.836 96 V CB 0.904 32.762 31.823 0.058 0.000 1.055 96 V HN 0.754 nan 8.190 nan 0.000 0.452 97 D N 3.089 123.784 120.400 0.491 0.000 2.193 97 D HA 0.533 5.173 4.640 -0.000 0.000 0.249 97 D C -0.494 176.052 176.300 0.410 0.000 1.034 97 D CA -0.354 53.850 54.000 0.340 0.000 0.902 97 D CB 2.852 43.746 40.800 0.156 0.000 1.182 97 D HN 0.307 nan 8.370 nan 0.000 0.436 98 L N 2.685 124.047 121.223 0.232 0.000 2.318 98 L HA 0.345 4.685 4.340 -0.000 0.000 0.277 98 L C -1.175 175.674 176.870 -0.036 0.000 1.008 98 L CA -0.457 54.432 54.840 0.082 0.000 0.846 98 L CB 0.509 42.597 42.059 0.050 0.000 1.220 98 L HN 0.136 nan 8.230 nan 0.000 0.423 99 N N 5.654 124.325 118.700 -0.050 0.000 2.518 99 N HA 0.262 5.002 4.740 -0.000 0.000 0.254 99 N C -0.827 174.664 175.510 -0.032 0.000 0.979 99 N CA -0.215 52.775 53.050 -0.100 0.000 0.930 99 N CB 1.119 39.436 38.487 -0.282 0.000 1.152 99 N HN 0.705 nan 8.380 nan 0.000 0.505 100 N N 1.375 120.042 118.700 -0.056 0.000 2.607 100 N HA -0.260 4.480 4.740 -0.000 0.000 0.285 100 N C 0.714 176.183 175.510 -0.070 0.000 1.151 100 N CA 1.197 54.217 53.050 -0.049 0.000 0.749 100 N CB -1.463 37.011 38.487 -0.022 0.000 0.923 100 N HN 0.812 nan 8.380 nan 0.000 0.552 101 G N 0.090 108.807 108.800 -0.138 0.000 2.205 101 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.269 101 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.269 101 G C 0.001 174.740 174.900 -0.268 0.000 0.977 101 G CA 1.317 46.300 45.100 -0.195 0.000 0.652 101 G HN 0.834 nan 8.290 nan 0.000 0.539 102 K N -0.593 119.697 120.400 -0.185 0.000 2.164 102 K HA 0.657 4.977 4.320 -0.000 0.000 0.258 102 K C -0.743 175.817 176.600 -0.067 0.000 0.951 102 K CA -0.766 55.463 56.287 -0.096 0.000 0.844 102 K CB 1.319 33.873 32.500 0.089 0.000 1.099 102 K HN 0.077 nan 8.250 nan 0.000 0.435 103 F N 1.941 121.965 119.950 0.124 0.000 2.420 103 F HA 0.309 4.836 4.527 -0.000 0.000 0.342 103 F C -0.474 175.393 175.800 0.112 0.000 1.113 103 F CA -0.812 57.303 58.000 0.192 0.000 1.059 103 F CB 0.932 39.987 39.000 0.091 0.000 1.128 103 F HN 0.363 nan 8.300 nan 0.000 0.475 104 Y N 2.876 123.389 120.300 0.354 0.000 2.388 104 Y HA 0.529 5.079 4.550 -0.000 0.000 0.328 104 Y C -0.477 175.661 175.900 0.397 0.000 0.963 104 Y CA -1.211 57.087 58.100 0.329 0.000 1.240 104 Y CB 1.161 39.804 38.460 0.305 0.000 1.118 104 Y HN 0.163 nan 8.280 nan 0.000 0.484 105 V N 2.575 122.634 119.914 0.241 0.000 2.495 105 V HA 0.845 4.965 4.120 -0.000 0.000 0.298 105 V C 0.279 176.117 176.094 -0.426 0.000 1.031 105 V CA -0.852 61.383 62.300 -0.109 0.000 0.871 105 V CB 1.910 33.660 31.823 -0.121 0.000 0.988 105 V HN 0.861 nan 8.190 nan 0.000 0.432 106 G N 3.104 111.214 108.800 -1.149 0.000 2.544 106 G HA2 0.675 4.635 3.960 -0.000 0.000 0.313 106 G HA3 0.675 4.635 3.960 -0.000 0.000 0.313 106 G C -1.394 173.050 174.900 -0.760 0.000 1.316 106 G CA -0.442 44.113 45.100 -0.909 0.000 0.944 106 G HN 0.560 nan 8.290 nan 0.000 0.489 107 V N 0.969 120.349 119.914 -0.890 0.000 2.925 107 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 107 V C -0.049 175.449 176.094 -0.994 0.000 1.104 107 V CA -0.819 61.056 62.300 -0.709 0.000 0.954 107 V CB 1.949 33.517 31.823 -0.424 0.000 1.022 107 V HN 1.228 nan 8.190 nan 0.000 0.427 108 C N 1.890 120.895 119.300 -0.491 0.000 2.707 108 C HA 1.042 5.502 4.460 -0.000 0.000 0.313 108 C C -0.098 174.766 174.990 -0.210 0.000 1.209 108 C CA -0.529 58.299 59.018 -0.317 0.000 1.635 108 C CB 0.771 28.496 27.740 -0.026 0.000 2.206 108 C HN 1.428 nan 8.230 nan 0.000 0.485 109 A N 1.524 124.180 122.820 -0.274 0.000 2.475 109 A HA 0.883 5.203 4.320 -0.000 0.000 0.301 109 A C -1.471 175.892 177.584 -0.368 0.000 1.059 109 A CA -0.386 51.549 52.037 -0.170 0.000 0.710 109 A CB 0.929 19.887 19.000 -0.070 0.000 1.288 109 A HN 0.834 nan 8.150 nan 0.000 0.408 110 F N 1.515 121.495 119.950 0.050 0.000 2.375 110 F HA 0.524 5.051 4.527 -0.000 0.000 0.361 110 F C 0.037 175.882 175.800 0.074 0.000 1.117 110 F CA -0.508 57.531 58.000 0.065 0.000 1.037 110 F CB 2.036 41.068 39.000 0.054 0.000 1.192 110 F HN 0.293 nan 8.300 nan 0.000 0.452 111 V N 3.933 123.965 119.914 0.197 0.000 2.581 111 V HA 0.565 4.685 4.120 -0.000 0.000 0.303 111 V C -0.314 175.918 176.094 0.231 0.000 1.041 111 V CA -1.003 61.420 62.300 0.205 0.000 0.907 111 V CB 2.059 34.013 31.823 0.218 0.000 0.994 111 V HN 0.658 nan 8.190 nan 0.000 0.442 112 R N 2.549 123.185 120.500 0.227 0.000 2.409 112 R HA 0.696 5.036 4.340 -0.000 0.000 0.313 112 R C -1.631 174.850 176.300 0.302 0.000 0.953 112 R CA -0.358 55.885 56.100 0.239 0.000 0.849 112 R CB 1.882 32.275 30.300 0.156 0.000 1.171 112 R HN 0.594 nan 8.270 nan 0.000 0.458 113 V N 4.043 124.185 119.914 0.380 0.000 2.532 113 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 113 V C -0.192 176.182 176.094 0.468 0.000 1.041 113 V CA -0.532 62.056 62.300 0.480 0.000 0.926 113 V CB 1.618 33.791 31.823 0.584 0.000 0.992 113 V HN 0.737 nan 8.190 nan 0.000 0.457 114 Q N 3.048 123.113 119.800 0.442 0.000 2.331 114 Q HA 0.618 4.958 4.340 -0.000 0.000 0.272 114 Q C -1.679 174.520 176.000 0.332 0.000 1.062 114 Q CA -0.670 55.368 55.803 0.392 0.000 0.806 114 Q CB 2.256 31.209 28.738 0.358 0.000 1.312 114 Q HN 0.689 nan 8.270 nan 0.000 0.431 115 L N 2.908 124.208 121.223 0.127 0.000 2.431 115 L HA 0.335 4.675 4.340 -0.000 0.000 0.260 115 L C 1.458 178.077 176.870 -0.418 0.000 1.098 115 L CA -0.419 54.364 54.840 -0.095 0.000 0.800 115 L CB 0.812 42.784 42.059 -0.146 0.000 1.210 115 L HN 0.779 nan 8.230 nan 0.000 0.465 116 K N -0.078 119.938 120.400 -0.640 0.000 2.360 116 K HA -0.169 4.151 4.320 -0.000 0.000 0.201 116 K C 0.763 176.911 176.600 -0.753 0.000 1.046 116 K CA 1.595 57.169 56.287 -1.190 0.000 0.940 116 K CB -0.194 31.900 32.500 -0.678 0.000 0.748 116 K HN 0.726 nan 8.250 nan 0.000 0.465 117 D N -0.622 119.514 120.400 -0.439 0.000 2.339 117 D HA 0.047 4.687 4.640 -0.000 0.000 0.217 117 D C 1.234 177.455 176.300 -0.133 0.000 1.050 117 D CA 0.768 54.616 54.000 -0.253 0.000 0.856 117 D CB 0.592 41.338 40.800 -0.091 0.000 0.922 117 D HN 0.423 nan 8.370 nan 0.000 0.518 118 G N 0.322 109.045 108.800 -0.129 0.000 2.307 118 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.210 118 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.210 118 G C 0.322 175.307 174.900 0.141 0.000 1.005 118 G CA 0.219 45.323 45.100 0.007 0.000 0.634 118 G HN 0.553 nan 8.290 nan 0.000 0.496 119 S N 0.863 116.611 115.700 0.081 0.000 2.561 119 S HA 0.457 4.927 4.470 -0.000 0.000 0.294 119 S C -0.045 174.626 174.600 0.117 0.000 1.294 119 S CA 1.019 59.239 58.200 0.033 0.000 1.055 119 S CB -0.063 63.201 63.200 0.107 0.000 0.819 119 S HN 1.755 nan 8.310 nan 0.000 0.503 120 Y N 1.118 121.336 120.300 -0.136 0.000 2.592 120 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 120 Y C -1.152 174.517 175.900 -0.384 0.000 1.136 120 Y CA -1.238 56.800 58.100 -0.103 0.000 1.042 120 Y CB 0.744 39.208 38.460 0.006 0.000 1.325 120 Y HN 0.721 nan 8.280 nan 0.000 0.457 121 H N 0.610 119.782 119.070 0.169 0.000 2.894 121 H HA 0.516 5.072 4.556 -0.000 0.000 0.367 121 H C -1.541 173.887 175.328 0.167 0.000 1.144 121 H CA -0.992 55.065 56.048 0.015 0.000 1.180 121 H CB 2.586 32.175 29.762 -0.289 0.000 1.758 121 H HN 0.809 nan 8.280 nan 0.000 0.541 122 E N 2.494 122.869 120.200 0.292 0.000 2.266 122 E HA 0.336 4.686 4.350 -0.000 0.000 0.268 122 E C -1.488 175.229 176.600 0.195 0.000 0.879 122 E CA -0.699 55.850 56.400 0.248 0.000 0.762 122 E CB 2.078 31.925 29.700 0.246 0.000 1.199 122 E HN 0.550 nan 8.360 nan 0.000 0.422 123 D N 1.530 122.038 120.400 0.180 0.000 2.626 123 D HA 0.337 4.977 4.640 -0.000 0.000 0.278 123 D C -1.254 175.082 176.300 0.060 0.000 1.211 123 D CA -0.410 53.664 54.000 0.123 0.000 0.903 123 D CB 2.324 43.167 40.800 0.071 0.000 1.408 123 D HN 0.266 nan 8.370 nan 0.000 0.454 124 V N 0.112 120.000 119.914 -0.043 0.000 2.532 124 V HA 0.852 4.972 4.120 -0.000 0.000 0.295 124 V C 0.838 176.845 176.094 -0.145 0.000 1.041 124 V CA -0.601 61.529 62.300 -0.283 0.000 0.926 124 V CB 1.293 32.928 31.823 -0.315 0.000 0.992 124 V HN 0.585 nan 8.190 nan 0.000 0.457 125 G N 1.401 110.099 108.800 -0.170 0.000 2.537 125 G HA2 0.661 4.621 3.960 -0.000 0.000 0.308 125 G HA3 0.661 4.621 3.960 -0.000 0.000 0.308 125 G C -2.204 172.695 174.900 -0.001 0.000 1.237 125 G CA -0.611 44.460 45.100 -0.048 0.000 0.968 125 G HN 0.563 nan 8.290 nan 0.000 0.481 126 Y N -0.501 119.739 120.300 -0.100 0.000 2.433 126 Y HA 0.583 5.133 4.550 0.000 0.000 0.337 126 Y C 0.274 176.131 175.900 -0.073 0.000 1.026 126 Y CA -0.543 57.502 58.100 -0.092 0.000 1.037 126 Y CB 2.361 40.779 38.460 -0.070 0.000 1.245 126 Y HN 0.821 nan 8.280 nan 0.000 0.443 127 G N 3.022 111.593 108.800 -0.381 0.000 2.416 127 G HA2 0.643 4.603 3.960 -0.000 0.000 0.329 127 G HA3 0.643 4.603 3.960 -0.000 0.000 0.329 127 G C -1.900 172.871 174.900 -0.214 0.000 1.173 127 G CA -0.708 44.260 45.100 -0.219 0.000 0.929 127 G HN 0.533 nan 8.290 nan 0.000 0.475 128 V N 0.112 119.982 119.914 -0.073 0.000 2.971 128 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 128 V C -0.347 175.729 176.094 -0.030 0.000 1.130 128 V CA -0.910 61.379 62.300 -0.019 0.000 0.964 128 V CB 2.098 33.979 31.823 0.095 0.000 1.029 128 V HN 0.873 nan 8.190 nan 0.000 0.427 129 S N 1.596 117.282 115.700 -0.024 0.000 2.720 129 S HA 0.482 4.952 4.470 -0.000 0.000 0.278 129 S C -0.201 174.375 174.600 -0.041 0.000 1.172 129 S CA -0.488 57.691 58.200 -0.034 0.000 1.019 129 S CB 1.437 64.612 63.200 -0.043 0.000 1.049 129 S HN 0.859 nan 8.310 nan 0.000 0.483 130 E N 2.912 123.044 120.200 -0.113 0.000 2.601 130 E HA 0.212 4.562 4.350 -0.000 0.000 0.219 130 E C 1.228 177.490 176.600 -0.564 0.000 0.964 130 E CA 0.066 56.261 56.400 -0.340 0.000 1.050 130 E CB 1.009 30.597 29.700 -0.187 0.000 1.068 130 E HN 0.706 nan 8.360 nan 0.000 0.496 131 G N 1.345 109.982 108.800 -0.272 0.000 2.805 131 G HA2 0.152 4.112 3.960 -0.000 0.000 0.214 131 G HA3 0.152 4.112 3.960 -0.000 0.000 0.214 131 G C 0.654 175.486 174.900 -0.113 0.000 1.220 131 G CA -0.409 44.564 45.100 -0.211 0.000 0.854 131 G HN -0.001 nan 8.290 nan 0.000 0.623 132 L N 0.584 121.785 121.223 -0.037 0.000 3.088 132 L HA -0.190 4.150 4.340 -0.000 0.000 0.376 132 L C 1.513 178.436 176.870 0.089 0.000 1.239 132 L CA 0.525 55.385 54.840 0.034 0.000 0.807 132 L CB 0.298 42.391 42.059 0.056 0.000 1.047 132 L HN 0.288 nan 8.230 nan 0.000 0.635 133 K N 0.451 120.907 120.400 0.093 0.000 2.334 133 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 133 K C 0.674 177.433 176.600 0.265 0.000 1.045 133 K CA 0.093 56.432 56.287 0.087 0.000 1.004 133 K CB 0.524 33.043 32.500 0.032 0.000 0.837 133 K HN 0.541 nan 8.250 nan 0.000 0.510 134 S N 1.261 117.105 115.700 0.241 0.000 2.489 134 S HA 0.110 4.580 4.470 -0.000 0.000 0.277 134 S C 0.857 175.569 174.600 0.187 0.000 1.230 134 S CA -0.423 57.906 58.200 0.217 0.000 1.053 134 S CB 1.268 64.523 63.200 0.091 0.000 0.955 134 S HN 0.155 nan 8.310 nan 0.000 0.488 135 K N 4.512 124.914 120.400 0.003 0.000 2.031 135 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 135 K C 2.166 178.600 176.600 -0.277 0.000 1.049 135 K CA 1.383 57.320 56.287 -0.583 0.000 0.939 135 K CB -0.566 31.457 32.500 -0.795 0.000 0.717 135 K HN 0.737 nan 8.250 nan 0.000 0.438 136 A N 1.100 123.835 122.820 -0.142 0.000 1.859 136 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 136 A C 2.036 179.574 177.584 -0.075 0.000 1.198 136 A CA 1.769 53.749 52.037 -0.095 0.000 0.629 136 A CB -0.925 18.044 19.000 -0.051 0.000 0.830 136 A HN 0.300 nan 8.150 nan 0.000 0.446 137 L N -0.001 121.198 121.223 -0.040 0.000 2.079 137 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 137 L C 2.817 179.664 176.870 -0.038 0.000 1.081 137 L CA 2.107 56.931 54.840 -0.027 0.000 0.752 137 L CB -0.783 41.275 42.059 -0.000 0.000 0.896 137 L HN 0.341 nan 8.230 nan 0.000 0.433 138 S N -0.909 114.763 115.700 -0.047 0.000 2.368 138 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 138 S C 1.945 176.490 174.600 -0.092 0.000 1.029 138 S CA 1.053 59.222 58.200 -0.052 0.000 0.988 138 S CB -0.221 62.962 63.200 -0.027 0.000 0.838 138 S HN 0.313 nan 8.310 nan 0.000 0.462 139 L N 1.127 122.276 121.223 -0.123 0.000 2.005 139 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 139 L C 2.684 179.495 176.870 -0.100 0.000 1.072 139 L CA 1.459 56.222 54.840 -0.127 0.000 0.744 139 L CB -0.614 41.364 42.059 -0.136 0.000 0.895 139 L HN 0.377 nan 8.230 nan 0.000 0.433 140 E N 0.624 120.777 120.200 -0.078 0.000 2.114 140 E HA -0.324 4.026 4.350 -0.000 0.000 0.199 140 E C 2.251 178.816 176.600 -0.057 0.000 1.008 140 E CA 1.669 58.034 56.400 -0.059 0.000 0.810 140 E CB 0.011 29.685 29.700 -0.043 0.000 0.739 140 E HN 0.246 nan 8.360 nan 0.000 0.456 141 K N -0.048 120.317 120.400 -0.058 0.000 2.002 141 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 141 K C 2.093 178.648 176.600 -0.074 0.000 1.048 141 K CA 1.218 57.472 56.287 -0.054 0.000 0.930 141 K CB -0.235 32.237 32.500 -0.047 0.000 0.714 141 K HN 0.202 nan 8.250 nan 0.000 0.438 142 A N 1.633 124.391 122.820 -0.103 0.000 1.898 142 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 142 A C 2.119 179.607 177.584 -0.160 0.000 1.181 142 A CA 1.202 53.148 52.037 -0.151 0.000 0.620 142 A CB -0.367 18.512 19.000 -0.202 0.000 0.819 142 A HN 0.333 nan 8.150 nan 0.000 0.442 143 R N -0.119 120.303 120.500 -0.130 0.000 2.075 143 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 143 R C 2.141 178.396 176.300 -0.075 0.000 1.126 143 R CA 1.458 57.492 56.100 -0.110 0.000 0.963 143 R CB -0.300 29.949 30.300 -0.085 0.000 0.858 143 R HN 0.490 nan 8.270 nan 0.000 0.435 144 K N 0.951 121.318 120.400 -0.055 0.000 2.025 144 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 144 K C 2.050 178.637 176.600 -0.022 0.000 1.049 144 K CA 1.268 57.540 56.287 -0.025 0.000 0.933 144 K CB -0.051 32.440 32.500 -0.014 0.000 0.714 144 K HN 0.226 nan 8.250 nan 0.000 0.438 145 E N 0.650 120.825 120.200 -0.042 0.000 2.118 145 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 145 E C 2.011 178.583 176.600 -0.046 0.000 0.992 145 E CA 1.044 57.420 56.400 -0.039 0.000 0.804 145 E CB -0.085 29.582 29.700 -0.054 0.000 0.741 145 E HN 0.328 nan 8.360 nan 0.000 0.458 146 A N 0.602 123.368 122.820 -0.090 0.000 1.908 146 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 146 A C 2.456 180.012 177.584 -0.048 0.000 1.181 146 A CA 1.369 53.341 52.037 -0.109 0.000 0.627 146 A CB -0.684 18.198 19.000 -0.197 0.000 0.818 146 A HN 0.139 nan 8.150 nan 0.000 0.445 147 V N -0.423 119.481 119.914 -0.018 0.000 2.295 147 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 147 V C 2.766 178.906 176.094 0.077 0.000 1.049 147 V CA 2.501 64.825 62.300 0.040 0.000 1.024 147 V CB -1.262 30.597 31.823 0.059 0.000 0.648 147 V HN 0.611 nan 8.190 nan 0.000 0.447 148 T N -0.538 114.054 114.554 0.064 0.000 2.746 148 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 148 T C 1.727 176.464 174.700 0.062 0.000 1.039 148 T CA 1.874 64.020 62.100 0.077 0.000 1.142 148 T CB -0.400 68.509 68.868 0.067 0.000 0.866 148 T HN 0.550 nan 8.240 nan 0.000 0.444 149 D N 0.656 121.077 120.400 0.035 0.000 2.144 149 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 149 D C 2.278 178.601 176.300 0.037 0.000 0.984 149 D CA 1.361 55.379 54.000 0.029 0.000 0.834 149 D CB -0.639 40.170 40.800 0.015 0.000 0.955 149 D HN 0.381 nan 8.370 nan 0.000 0.465 150 G N 0.425 109.246 108.800 0.035 0.000 2.433 150 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 150 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 150 G C 1.519 176.477 174.900 0.097 0.000 1.186 150 G CA 0.923 46.049 45.100 0.044 0.000 0.779 150 G HN 0.357 nan 8.290 nan 0.000 0.543 151 L N 0.833 122.135 121.223 0.133 0.000 2.043 151 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 151 L C 2.679 179.613 176.870 0.107 0.000 1.075 151 L CA 2.085 57.021 54.840 0.160 0.000 0.752 151 L CB -0.624 41.521 42.059 0.143 0.000 0.891 151 L HN 0.173 nan 8.230 nan 0.000 0.432 152 K N -0.855 119.589 120.400 0.073 0.000 2.026 152 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 152 K C 2.218 178.845 176.600 0.045 0.000 1.048 152 K CA 1.666 57.982 56.287 0.049 0.000 0.929 152 K CB -0.203 32.327 32.500 0.050 0.000 0.713 152 K HN 0.325 nan 8.250 nan 0.000 0.439 153 R N 0.247 120.774 120.500 0.046 0.000 2.120 153 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 153 R C 2.281 178.600 176.300 0.031 0.000 1.123 153 R CA 1.116 57.233 56.100 0.028 0.000 0.975 153 R CB -0.191 30.122 30.300 0.023 0.000 0.866 153 R HN 0.193 nan 8.270 nan 0.000 0.446 154 A N 0.837 123.704 122.820 0.079 0.000 1.897 154 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 154 A C 2.064 179.720 177.584 0.119 0.000 1.181 154 A CA 0.880 52.984 52.037 0.111 0.000 0.620 154 A CB -0.350 18.770 19.000 0.201 0.000 0.821 154 A HN 0.169 nan 8.150 nan 0.000 0.443 155 L N -0.814 120.511 121.223 0.169 0.000 2.201 155 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 155 L C 2.698 179.667 176.870 0.164 0.000 1.105 155 L CA 0.857 55.855 54.840 0.264 0.000 0.775 155 L CB -0.402 41.728 42.059 0.118 0.000 0.913 155 L HN 0.346 nan 8.230 nan 0.000 0.440 156 R N -0.497 120.021 120.500 0.030 0.000 2.139 156 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 156 R C 2.361 178.598 176.300 -0.105 0.000 1.145 156 R CA 1.518 57.597 56.100 -0.035 0.000 0.976 156 R CB -0.437 29.830 30.300 -0.054 0.000 0.866 156 R HN 0.280 nan 8.270 nan 0.000 0.449 157 S N 0.388 115.943 115.700 -0.242 0.000 2.440 157 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 157 S C 1.280 175.550 174.600 -0.550 0.000 1.010 157 S CA 1.087 58.950 58.200 -0.562 0.000 0.972 157 S CB -0.190 62.351 63.200 -1.098 0.000 0.774 157 S HN 0.262 nan 8.310 nan 0.000 0.501 158 F N 1.333 121.215 119.950 -0.112 0.000 2.780 158 F HA 0.313 4.840 4.527 0.000 0.000 0.299 158 F C 1.533 177.324 175.800 -0.015 0.000 1.146 158 F CA 0.404 58.424 58.000 0.033 0.000 1.428 158 F CB 0.150 39.269 39.000 0.197 0.000 1.115 158 F HN 0.311 nan 8.300 nan 0.000 0.583 159 G N -0.493 108.342 108.800 0.058 0.000 2.351 159 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.353 159 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.353 159 G C -0.098 174.756 174.900 -0.076 0.000 1.358 159 G CA -0.653 44.438 45.100 -0.015 0.000 0.995 159 G HN -0.130 nan 8.290 nan 0.000 0.611 160 N N 0.056 118.685 118.700 -0.118 0.000 2.104 160 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 160 N C 2.616 177.999 175.510 -0.210 0.000 1.024 160 N CA 1.956 54.896 53.050 -0.183 0.000 0.853 160 N CB -0.448 37.918 38.487 -0.200 0.000 1.008 160 N HN 1.006 nan 8.380 nan 0.000 0.424 161 A N 0.571 123.276 122.820 -0.192 0.000 2.186 161 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 161 A C 1.833 179.258 177.584 -0.265 0.000 1.159 161 A CA 0.870 52.762 52.037 -0.241 0.000 0.680 161 A CB -0.395 18.469 19.000 -0.226 0.000 0.787 161 A HN 0.265 nan 8.150 nan 0.000 0.467 162 L N -1.970 119.141 121.223 -0.186 0.000 2.910 162 L HA 0.359 4.699 4.340 -0.000 0.000 0.252 162 L C 1.326 178.119 176.870 -0.128 0.000 1.195 162 L CA 0.453 55.199 54.840 -0.156 0.000 1.003 162 L CB 0.402 42.431 42.059 -0.050 0.000 1.328 162 L HN 0.501 nan 8.230 nan 0.000 0.540 163 G N 0.198 108.899 108.800 -0.164 0.000 2.192 163 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.193 163 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.193 163 G C 0.716 175.536 174.900 -0.132 0.000 0.999 163 G CA 0.266 45.285 45.100 -0.134 0.000 0.659 163 G HN 0.360 nan 8.290 nan 0.000 0.503 164 N N 0.607 119.223 118.700 -0.141 0.000 2.520 164 N HA -0.045 4.695 4.740 -0.000 0.000 0.185 164 N C 2.342 177.747 175.510 -0.175 0.000 1.068 164 N CA 2.264 55.234 53.050 -0.133 0.000 0.911 164 N CB -0.573 37.841 38.487 -0.121 0.000 0.961 164 N HN 0.904 nan 8.380 nan 0.000 0.446 165 C N -1.739 117.386 119.300 -0.292 0.000 2.485 165 C HA 0.246 4.706 4.460 -0.000 0.000 0.278 165 C C 2.378 177.154 174.990 -0.358 0.000 1.356 165 C CA -0.577 58.151 59.018 -0.483 0.000 1.747 165 C CB -1.423 25.743 27.740 -0.957 0.000 2.001 165 C HN 0.342 nan 8.230 nan 0.000 0.501 166 I N 1.616 122.066 120.570 -0.199 0.000 2.479 166 I HA -0.197 3.973 4.170 -0.000 0.000 0.258 166 I C 2.164 178.335 176.117 0.090 0.000 1.165 166 I CA 1.541 62.869 61.300 0.047 0.000 1.422 166 I CB -0.210 37.815 38.000 0.043 0.000 1.087 166 I HN 0.394 nan 8.210 nan 0.000 0.441 167 L N -1.019 120.219 121.223 0.025 0.000 2.202 167 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 167 L C 0.863 177.768 176.870 0.059 0.000 1.083 167 L CA 0.119 54.981 54.840 0.036 0.000 0.790 167 L CB -0.619 41.441 42.059 0.001 0.000 0.942 167 L HN 0.068 nan 8.230 nan 0.000 0.452 168 D N 1.364 121.798 120.400 0.056 0.000 2.502 168 D HA -0.075 4.565 4.640 -0.000 0.000 0.249 168 D C 0.900 177.280 176.300 0.134 0.000 1.188 168 D CA 0.507 54.557 54.000 0.084 0.000 0.890 168 D CB 0.981 41.827 40.800 0.076 0.000 1.140 168 D HN 0.118 nan 8.370 nan 0.000 0.505 169 K N 2.759 123.206 120.400 0.079 0.000 2.026 169 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 169 K C 1.357 177.991 176.600 0.057 0.000 1.048 169 K CA 1.025 57.349 56.287 0.061 0.000 0.929 169 K CB 0.144 32.665 32.500 0.036 0.000 0.713 169 K HN 0.464 nan 8.250 nan 0.000 0.439 170 D N 0.332 120.769 120.400 0.062 0.000 2.133 170 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 170 D C 1.851 178.192 176.300 0.067 0.000 0.997 170 D CA 1.236 55.266 54.000 0.051 0.000 0.840 170 D CB -0.292 40.539 40.800 0.051 0.000 0.947 170 D HN 0.221 nan 8.370 nan 0.000 0.452 171 Y N 1.782 122.076 120.300 -0.009 0.000 2.145 171 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 171 Y C 2.284 178.180 175.900 -0.008 0.000 1.145 171 Y CA 1.221 59.315 58.100 -0.011 0.000 1.148 171 Y CB -0.589 37.862 38.460 -0.015 0.000 0.981 171 Y HN -0.108 nan 8.280 nan 0.000 0.507 172 L N -0.032 121.115 121.223 -0.127 0.000 2.012 172 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 172 L C 2.696 179.455 176.870 -0.185 0.000 1.073 172 L CA 1.786 56.499 54.840 -0.211 0.000 0.748 172 L CB -0.587 41.453 42.059 -0.033 0.000 0.891 172 L HN 0.193 nan 8.230 nan 0.000 0.431 173 R N -0.437 120.003 120.500 -0.100 0.000 2.091 173 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 173 R C 2.366 178.603 176.300 -0.104 0.000 1.136 173 R CA 1.680 57.734 56.100 -0.078 0.000 0.959 173 R CB -0.469 29.807 30.300 -0.040 0.000 0.856 173 R HN 0.273 nan 8.270 nan 0.000 0.437 174 S N 1.027 116.651 115.700 -0.127 0.000 2.469 174 S HA -0.053 4.417 4.470 -0.000 0.000 0.238 174 S C 1.821 176.319 174.600 -0.170 0.000 0.998 174 S CA 0.790 58.916 58.200 -0.124 0.000 0.957 174 S CB -0.068 63.072 63.200 -0.099 0.000 0.764 174 S HN 0.244 nan 8.310 nan 0.000 0.514 175 L N 1.203 122.271 121.223 -0.258 0.000 2.209 175 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 175 L C 2.028 178.814 176.870 -0.139 0.000 1.094 175 L CA 0.597 55.292 54.840 -0.243 0.000 0.790 175 L CB -0.361 41.488 42.059 -0.349 0.000 0.932 175 L HN 0.271 nan 8.230 nan 0.000 0.447 176 N N 0.609 119.241 118.700 -0.115 0.000 2.216 176 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 176 N C 1.199 176.673 175.510 -0.059 0.000 1.017 176 N CA 0.987 53.993 53.050 -0.073 0.000 0.861 176 N CB -0.105 38.347 38.487 -0.058 0.000 0.986 176 N HN 0.298 nan 8.380 nan 0.000 0.428 177 K N 0.751 121.115 120.400 -0.061 0.000 2.665 177 K HA 0.110 4.430 4.320 -0.000 0.000 0.196 177 K C 0.116 176.690 176.600 -0.044 0.000 1.021 177 K CA 0.252 56.511 56.287 -0.046 0.000 1.066 177 K CB 0.009 32.484 32.500 -0.042 0.000 0.849 177 K HN 0.143 nan 8.250 nan 0.000 0.500 178 L N 0.677 121.870 121.223 -0.050 0.000 2.341 178 L HA 0.353 4.693 4.340 -0.000 0.000 0.267 178 L C -2.323 174.526 176.870 -0.036 0.000 1.009 178 L CA -2.662 52.153 54.840 -0.043 0.000 0.819 178 L CB 1.684 43.712 42.059 -0.051 0.000 1.323 178 L HN -0.208 nan 8.230 nan 0.000 0.425 179 P HA 0.010 nan 4.420 nan 0.000 0.258 179 P C -0.581 176.702 177.300 -0.028 0.000 1.214 179 P CA -0.284 62.801 63.100 -0.025 0.000 0.872 179 P CB 0.025 31.712 31.700 -0.021 0.000 0.890 180 R N 4.287 124.770 120.500 -0.028 0.000 2.808 180 R HA -0.036 4.304 4.340 -0.000 0.000 0.248 180 R C 0.688 176.972 176.300 -0.027 0.000 1.539 180 R CA 0.293 56.375 56.100 -0.030 0.000 1.071 180 R CB -0.708 29.576 30.300 -0.027 0.000 1.172 180 R HN 0.579 nan 8.270 nan 0.000 0.579 181 Q N 0.677 120.459 119.800 -0.030 0.000 2.540 181 Q HA 0.036 4.376 4.340 -0.000 0.000 0.256 181 Q C -0.389 175.593 176.000 -0.029 0.000 1.084 181 Q CA -0.274 55.512 55.803 -0.029 0.000 0.956 181 Q CB 0.562 29.280 28.738 -0.033 0.000 1.303 181 Q HN 0.221 nan 8.270 nan 0.000 0.509 182 L N 1.725 122.932 121.223 -0.026 0.000 2.343 182 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 182 L C -2.236 174.618 176.870 -0.027 0.000 1.056 182 L CA -2.032 52.794 54.840 -0.023 0.000 0.804 182 L CB 0.713 42.761 42.059 -0.018 0.000 1.203 182 L HN 0.646 nan 8.230 nan 0.000 0.440 183 P HA -0.063 nan 4.420 nan 0.000 0.264 183 P C -1.069 176.215 177.300 -0.027 0.000 1.156 183 P CA 0.137 63.222 63.100 -0.026 0.000 0.756 183 P CB 0.058 31.748 31.700 -0.016 0.000 0.764 184 L N 2.290 123.493 121.223 -0.034 0.000 2.380 184 L HA 0.225 4.565 4.340 -0.000 0.000 0.273 184 L C 1.002 177.858 176.870 -0.023 0.000 1.138 184 L CA 0.113 54.933 54.840 -0.034 0.000 0.832 184 L CB -0.302 41.728 42.059 -0.048 0.000 1.124 184 L HN 0.518 nan 8.230 nan 0.000 0.454 185 E N 1.926 122.114 120.200 -0.020 0.000 2.289 185 E HA 0.271 4.621 4.350 -0.000 0.000 0.278 185 E C -1.118 175.474 176.600 -0.014 0.000 1.032 185 E CA -0.535 55.856 56.400 -0.015 0.000 0.854 185 E CB 1.203 30.895 29.700 -0.013 0.000 1.046 185 E HN 0.371 nan 8.360 nan 0.000 0.409 186 V N 4.986 124.893 119.914 -0.011 0.000 2.368 186 V HA 0.029 4.149 4.120 -0.000 0.000 0.266 186 V C -0.047 176.043 176.094 -0.007 0.000 1.045 186 V CA -0.552 61.743 62.300 -0.008 0.000 0.899 186 V CB 0.993 32.812 31.823 -0.007 0.000 1.006 186 V HN 0.700 nan 8.190 nan 0.000 0.470 187 D N 5.110 125.506 120.400 -0.006 0.000 2.359 187 D HA 0.162 4.802 4.640 -0.000 0.000 0.250 187 D C 0.550 176.849 176.300 -0.003 0.000 1.264 187 D CA 0.008 54.006 54.000 -0.005 0.000 0.911 187 D CB 0.543 41.340 40.800 -0.004 0.000 1.056 187 D HN 0.507 nan 8.370 nan 0.000 0.499 188 L N 3.732 124.953 121.223 -0.003 0.000 2.888 188 L HA 0.135 4.475 4.340 -0.000 0.000 0.237 188 L C 1.868 178.737 176.870 -0.002 0.000 1.288 188 L CA -0.102 54.736 54.840 -0.002 0.000 1.110 188 L CB -0.605 41.452 42.059 -0.003 0.000 1.441 188 L HN 0.490 nan 8.230 nan 0.000 0.474 189 T N -3.611 110.942 114.554 -0.002 0.000 2.894 189 T HA -0.081 4.269 4.350 -0.000 0.000 0.258 189 T C 1.491 176.191 174.700 -0.001 0.000 1.043 189 T CA 0.525 62.624 62.100 -0.002 0.000 1.141 189 T CB -0.024 68.843 68.868 -0.002 0.000 0.873 189 T HN 0.225 nan 8.240 nan 0.000 0.449 190 K N 1.860 122.260 120.400 -0.000 0.000 2.500 190 K HA 0.568 4.888 4.320 -0.000 0.000 0.206 190 K C 0.412 177.013 176.600 0.001 0.000 1.034 190 K CA -0.381 55.907 56.287 0.001 0.000 1.179 190 K CB 0.240 32.741 32.500 0.002 0.000 0.884 190 K HN 0.473 nan 8.250 nan 0.000 0.493 191 A N 1.899 124.719 122.820 0.000 0.000 2.445 191 A HA 0.047 4.367 4.320 -0.000 0.000 0.242 191 A C 0.057 177.641 177.584 -0.001 0.000 1.075 191 A CA -0.197 51.840 52.037 0.000 0.000 0.777 191 A CB 0.211 19.211 19.000 -0.000 0.000 1.013 191 A HN 0.292 nan 8.150 nan 0.000 0.493 192 K N 1.131 121.530 120.400 -0.001 0.000 2.451 192 K HA 0.092 4.412 4.320 -0.000 0.000 0.280 192 K C 0.498 177.096 176.600 -0.003 0.000 1.020 192 K CA 0.218 56.503 56.287 -0.003 0.000 1.008 192 K CB 0.250 32.748 32.500 -0.004 0.000 0.917 192 K HN 0.747 nan 8.250 nan 0.000 0.478 193 R N 2.145 122.642 120.500 -0.004 0.000 2.419 193 R HA 0.021 4.361 4.340 -0.000 0.000 0.235 193 R C -0.341 175.956 176.300 -0.005 0.000 0.899 193 R CA 0.003 56.100 56.100 -0.004 0.000 1.048 193 R CB 0.764 31.062 30.300 -0.004 0.000 1.182 193 R HN 0.677 nan 8.270 nan 0.000 0.544 194 Q N -1.223 118.573 119.800 -0.006 0.000 2.511 194 Q HA 0.286 4.626 4.340 -0.000 0.000 0.289 194 Q C -0.536 175.459 176.000 -0.008 0.000 1.021 194 Q CA -0.793 55.006 55.803 -0.007 0.000 0.785 194 Q CB 0.628 29.362 28.738 -0.007 0.000 1.472 194 Q HN -0.312 nan 8.270 nan 0.000 0.411 195 D N 0.085 120.479 120.400 -0.009 0.000 2.087 195 D HA -0.087 4.553 4.640 -0.000 0.000 0.192 195 D C 0.651 176.944 176.300 -0.012 0.000 0.993 195 D CA 0.875 54.868 54.000 -0.010 0.000 0.828 195 D CB -0.118 40.676 40.800 -0.010 0.000 0.968 195 D HN 0.428 nan 8.370 nan 0.000 0.448 196 L N 1.397 122.613 121.223 -0.011 0.000 2.581 196 L HA -0.096 4.244 4.340 -0.000 0.000 0.299 196 L C 0.093 176.956 176.870 -0.012 0.000 1.261 196 L CA 0.700 55.533 54.840 -0.012 0.000 0.866 196 L CB 0.274 42.326 42.059 -0.012 0.000 1.113 196 L HN -0.025 nan 8.230 nan 0.000 0.514 197 E N 5.373 125.566 120.200 -0.012 0.000 2.923 197 E HA 0.217 4.567 4.350 -0.000 0.000 0.266 197 E C -2.052 174.544 176.600 -0.006 0.000 1.157 197 E CA -1.357 55.036 56.400 -0.011 0.000 0.795 197 E CB 1.149 30.839 29.700 -0.017 0.000 1.454 197 E HN 0.467 nan 8.360 nan 0.000 0.386 198 P HA -0.211 nan 4.420 nan 0.000 0.216 198 P C 1.706 179.010 177.300 0.007 0.000 1.157 198 P CA 1.305 64.404 63.100 -0.002 0.000 0.880 198 P CB 0.411 32.109 31.700 -0.003 0.000 0.791 199 S N -1.110 114.594 115.700 0.007 0.000 2.365 199 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 199 S C 1.883 176.494 174.600 0.019 0.000 1.039 199 S CA 1.709 59.917 58.200 0.014 0.000 1.033 199 S CB -1.098 62.109 63.200 0.011 0.000 0.887 199 S HN -0.150 nan 8.310 nan 0.000 0.447 200 V N 1.625 121.546 119.914 0.011 0.000 2.244 200 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 200 V C 2.612 178.723 176.094 0.028 0.000 1.042 200 V CA 2.252 64.559 62.300 0.012 0.000 1.006 200 V CB -1.040 30.778 31.823 -0.009 0.000 0.641 200 V HN 0.536 nan 8.190 nan 0.000 0.446 201 E N 0.510 120.723 120.200 0.023 0.000 2.147 201 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 201 E C 2.092 178.732 176.600 0.067 0.000 1.005 201 E CA 2.157 58.577 56.400 0.034 0.000 0.810 201 E CB -0.257 29.449 29.700 0.009 0.000 0.736 201 E HN 0.703 nan 8.360 nan 0.000 0.460 202 E N -0.628 119.607 120.200 0.059 0.000 2.006 202 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 202 E C 2.054 178.723 176.600 0.114 0.000 0.993 202 E CA 1.064 57.517 56.400 0.088 0.000 0.808 202 E CB -0.398 29.337 29.700 0.058 0.000 0.764 202 E HN 0.301 nan 8.360 nan 0.000 0.449 203 A N 1.735 124.600 122.820 0.075 0.000 1.927 203 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 203 A C 2.233 179.857 177.584 0.067 0.000 1.185 203 A CA 2.088 54.164 52.037 0.065 0.000 0.639 203 A CB -0.804 18.228 19.000 0.053 0.000 0.820 203 A HN 0.332 nan 8.150 nan 0.000 0.451 204 R N -2.130 118.417 120.500 0.078 0.000 2.070 204 R HA -0.207 4.133 4.340 -0.000 0.000 0.233 204 R C 2.126 178.481 176.300 0.090 0.000 1.137 204 R CA 2.004 58.149 56.100 0.075 0.000 0.945 204 R CB -0.615 29.730 30.300 0.076 0.000 0.845 204 R HN 0.565 nan 8.270 nan 0.000 0.430 205 Y N 2.110 122.416 120.300 0.010 0.000 2.151 205 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 205 Y C 1.536 177.442 175.900 0.009 0.000 1.166 205 Y CA 2.027 60.132 58.100 0.008 0.000 1.163 205 Y CB -0.306 38.157 38.460 0.006 0.000 0.974 205 Y HN 0.219 nan 8.280 nan 0.000 0.511 206 N N -0.747 117.922 118.700 -0.051 0.000 2.550 206 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 206 N C 1.638 177.082 175.510 -0.110 0.000 1.110 206 N CA 1.030 54.006 53.050 -0.123 0.000 0.912 206 N CB -0.105 38.378 38.487 -0.005 0.000 0.968 206 N HN 0.275 nan 8.380 nan 0.000 0.448 207 S N -0.323 115.331 115.700 -0.077 0.000 2.593 207 S HA 0.115 4.585 4.470 -0.000 0.000 0.217 207 S C 0.803 175.359 174.600 -0.072 0.000 0.966 207 S CA -0.394 57.777 58.200 -0.048 0.000 0.914 207 S CB 0.006 63.203 63.200 -0.005 0.000 0.776 207 S HN 0.221 nan 8.310 nan 0.000 0.523 208 C N 0.000 119.217 119.300 -0.139 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.938 59.018 -0.133 0.000 1.963 208 C CB 0.000 27.653 27.740 -0.146 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568