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 1iru_1_Z DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFKFRH GVIVAADSRA TAGAYIASQT VKKVIEINPY LLGTMAGGAA DATA SEQUENCE DCSFWERLLA RQCRIYELRN KERISVAAAS KLLANMVYQY KGMGLSMGTM DATA SEQUENCE ICGWDKRGPG LYYVDSEGNR ISGATFSVGS GSVYAYGVMD RGYSYDLEVE DATA SEQUENCE QAYDLARRAI YQATYRDAYS GGAVNLYHVR EDGWIRVSSD NVADLHEKYS DATA SEQUENCE G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.051 0.000 1.109 1 T CA 0.000 62.134 62.100 0.057 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 T N 2.561 117.135 114.554 0.033 0.000 3.011 2 T HA 0.754 5.104 4.350 -0.000 0.000 0.303 2 T C -0.372 174.328 174.700 0.000 0.000 0.997 2 T CA -0.842 61.272 62.100 0.023 0.000 1.007 2 T CB 1.630 70.522 68.868 0.041 0.000 1.017 2 T HN 0.901 nan 8.240 nan 0.000 0.443 3 T N 0.839 115.382 114.554 -0.019 0.000 2.901 3 T HA 0.918 5.268 4.350 -0.000 0.000 0.293 3 T C -1.200 173.469 174.700 -0.053 0.000 1.084 3 T CA -1.021 61.061 62.100 -0.029 0.000 1.008 3 T CB 1.634 70.487 68.868 -0.025 0.000 1.170 3 T HN 0.750 nan 8.240 nan 0.000 0.509 4 L N -2.014 119.183 121.223 -0.044 0.000 2.794 4 L HA 1.024 5.364 4.340 -0.000 0.000 0.261 4 L C -1.424 175.430 176.870 -0.028 0.000 0.989 4 L CA -1.243 53.569 54.840 -0.046 0.000 0.900 4 L CB 1.240 43.263 42.059 -0.059 0.000 1.473 4 L HN 1.370 nan 8.230 nan 0.000 0.414 5 A N 1.405 124.228 122.820 0.004 0.000 2.540 5 A HA 0.902 5.222 4.320 -0.000 0.000 0.297 5 A C -1.521 176.063 177.584 0.001 0.000 1.056 5 A CA -0.250 51.753 52.037 -0.056 0.000 0.700 5 A CB 1.208 20.211 19.000 0.005 0.000 1.280 5 A HN 1.850 nan 8.150 nan 0.000 0.398 6 F N 0.213 120.101 119.950 -0.105 0.000 2.631 6 F HA 0.813 5.340 4.527 -0.000 0.000 0.308 6 F C -0.623 175.153 175.800 -0.040 0.000 1.097 6 F CA -1.030 56.862 58.000 -0.180 0.000 0.952 6 F CB 1.626 40.412 39.000 -0.357 0.000 1.307 6 F HN 0.632 nan 8.300 nan 0.000 0.450 7 K N 2.841 123.405 120.400 0.274 0.000 2.259 7 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 7 K C -1.435 175.523 176.600 0.596 0.000 0.936 7 K CA -0.546 55.943 56.287 0.336 0.000 0.810 7 K CB 2.517 35.126 32.500 0.181 0.000 1.143 7 K HN 0.949 nan 8.250 nan 0.000 0.427 8 F N -0.840 119.119 119.950 0.015 0.000 3.233 8 F HA 0.468 4.994 4.527 -0.000 0.000 0.324 8 F C 1.556 176.680 175.800 -1.127 0.000 1.443 8 F CA -1.546 56.110 58.000 -0.574 0.000 1.043 8 F CB 0.681 39.525 39.000 -0.259 0.000 1.662 8 F HN 0.362 nan 8.300 nan 0.000 0.447 9 R N -0.378 119.297 120.500 -1.376 0.000 2.073 9 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 9 R C 1.280 177.030 176.300 -0.915 0.000 1.120 9 R CA 1.245 56.710 56.100 -1.058 0.000 0.967 9 R CB -0.399 29.345 30.300 -0.927 0.000 0.862 9 R HN 0.578 nan 8.270 nan 0.000 0.436 10 H N -0.591 117.790 119.070 -1.149 0.000 2.610 10 H HA 0.274 4.830 4.556 -0.000 0.000 0.302 10 H C 0.901 176.172 175.328 -0.096 0.000 1.063 10 H CA 0.700 56.403 56.048 -0.576 0.000 1.159 10 H CB 0.512 29.963 29.762 -0.517 0.000 1.427 10 H HN 0.535 nan 8.280 nan 0.000 0.553 11 G N 0.070 108.783 108.800 -0.145 0.000 2.659 11 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.214 11 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.214 11 G C -1.193 173.853 174.900 0.244 0.000 1.191 11 G CA -0.232 44.926 45.100 0.098 0.000 1.141 11 G HN 0.212 nan 8.290 nan 0.000 0.581 12 V N 1.334 121.444 119.914 0.328 0.000 2.733 12 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 12 V C -0.259 175.794 176.094 -0.067 0.000 1.084 12 V CA -0.834 61.538 62.300 0.120 0.000 0.905 12 V CB 1.797 33.677 31.823 0.095 0.000 1.010 12 V HN 0.749 nan 8.190 nan 0.000 0.424 13 I N 4.074 124.337 120.570 -0.512 0.000 2.437 13 I HA 0.650 4.820 4.170 -0.000 0.000 0.298 13 I C -0.358 175.489 176.117 -0.450 0.000 0.984 13 I CA -0.635 60.291 61.300 -0.624 0.000 1.214 13 I CB 1.889 39.178 38.000 -1.184 0.000 1.365 13 I HN 0.333 nan 8.210 nan 0.000 0.469 14 V N 4.539 124.317 119.914 -0.226 0.000 2.612 14 V HA 0.794 4.913 4.120 -0.000 0.000 0.301 14 V C -0.125 175.927 176.094 -0.071 0.000 1.059 14 V CA -0.531 61.685 62.300 -0.140 0.000 0.886 14 V CB 1.681 33.434 31.823 -0.116 0.000 1.007 14 V HN 0.943 nan 8.190 nan 0.000 0.426 15 A N 3.492 126.276 122.820 -0.060 0.000 2.485 15 A HA 1.116 5.435 4.320 -0.000 0.000 0.292 15 A C -0.521 177.054 177.584 -0.015 0.000 1.147 15 A CA -0.197 51.835 52.037 -0.008 0.000 0.750 15 A CB 2.239 21.245 19.000 0.010 0.000 1.331 15 A HN 2.111 nan 8.150 nan 0.000 0.419 16 A N 0.439 123.264 122.820 0.007 0.000 2.583 16 A HA 0.600 4.919 4.320 -0.000 0.000 0.292 16 A C -0.931 176.663 177.584 0.016 0.000 1.045 16 A CA -0.066 51.971 52.037 -0.002 0.000 0.672 16 A CB 0.538 19.519 19.000 -0.032 0.000 1.283 16 A HN 1.158 nan 8.150 nan 0.000 0.419 17 D N -0.014 120.394 120.400 0.014 0.000 2.425 17 D HA 0.428 5.067 4.640 -0.000 0.000 0.274 17 D C 0.729 177.036 176.300 0.012 0.000 1.242 17 D CA 0.452 54.463 54.000 0.018 0.000 1.060 17 D CB 0.902 41.710 40.800 0.013 0.000 1.112 17 D HN 1.010 nan 8.370 nan 0.000 0.561 18 S N -2.404 113.302 115.700 0.009 0.000 3.009 18 S HA 0.134 4.604 4.470 -0.000 0.000 0.254 18 S C 0.352 174.950 174.600 -0.003 0.000 1.004 18 S CA -0.766 57.437 58.200 0.005 0.000 1.119 18 S CB 0.132 63.339 63.200 0.011 0.000 1.075 18 S HN 0.533 nan 8.310 nan 0.000 0.618 19 R N 1.463 121.961 120.500 -0.003 0.000 2.357 19 R HA 0.732 5.071 4.340 -0.000 0.000 0.296 19 R C -0.809 175.492 176.300 0.002 0.000 1.052 19 R CA 0.036 56.129 56.100 -0.012 0.000 0.988 19 R CB 0.949 31.239 30.300 -0.017 0.000 1.025 19 R HN 0.365 nan 8.270 nan 0.000 0.469 20 A N 3.010 125.822 122.820 -0.014 0.000 2.343 20 A HA 0.462 4.782 4.320 -0.000 0.000 0.308 20 A C -0.572 177.007 177.584 -0.009 0.000 1.092 20 A CA -0.681 51.356 52.037 0.001 0.000 0.751 20 A CB 1.500 20.497 19.000 -0.005 0.000 1.203 20 A HN 0.842 nan 8.150 nan 0.000 0.452 21 T N -1.172 113.409 114.554 0.045 0.000 2.940 21 T HA 0.819 5.168 4.350 -0.000 0.000 0.288 21 T C -0.199 174.554 174.700 0.089 0.000 1.045 21 T CA -0.230 61.909 62.100 0.066 0.000 1.018 21 T CB 1.964 70.951 68.868 0.197 0.000 1.151 21 T HN 1.807 nan 8.240 nan 0.000 0.529 22 A N 0.634 123.535 122.820 0.135 0.000 2.815 22 A HA 0.791 5.111 4.320 -0.000 0.000 0.318 22 A C 0.930 178.614 177.584 0.165 0.000 1.186 22 A CA 0.079 52.204 52.037 0.147 0.000 0.754 22 A CB -0.353 18.772 19.000 0.208 0.000 1.151 22 A HN 2.190 nan 8.150 nan 0.000 0.452 23 G N 1.263 110.141 108.800 0.131 0.000 2.523 23 G HA2 0.078 4.038 3.960 -0.000 0.000 0.271 23 G HA3 0.078 4.038 3.960 -0.000 0.000 0.271 23 G C 1.274 176.322 174.900 0.247 0.000 1.146 23 G CA 0.715 45.899 45.100 0.141 0.000 0.961 23 G HN 1.959 nan 8.290 nan 0.000 0.549 24 A N -1.139 121.808 122.820 0.211 0.000 2.147 24 A HA 0.542 4.862 4.320 -0.000 0.000 0.211 24 A C 0.994 178.668 177.584 0.150 0.000 1.160 24 A CA 1.337 53.483 52.037 0.181 0.000 0.781 24 A CB -0.087 18.980 19.000 0.112 0.000 0.842 24 A HN 1.606 nan 8.150 nan 0.000 0.475 25 Y N 1.824 122.153 120.300 0.049 0.000 2.544 25 Y HA 0.268 4.818 4.550 -0.000 0.000 0.330 25 Y C 0.104 176.022 175.900 0.030 0.000 1.136 25 Y CA -1.313 56.803 58.100 0.026 0.000 1.417 25 Y CB 0.231 38.705 38.460 0.023 0.000 1.229 25 Y HN 0.142 nan 8.280 nan 0.000 0.532 26 I N 7.874 128.101 120.570 -0.572 0.000 2.406 26 I HA 0.046 4.216 4.170 -0.000 0.000 0.293 26 I C 1.118 176.699 176.117 -0.893 0.000 1.101 26 I CA 0.376 61.372 61.300 -0.507 0.000 1.334 26 I CB 0.016 37.813 38.000 -0.338 0.000 1.421 26 I HN 0.899 nan 8.210 nan 0.000 0.513 27 A N 4.811 127.331 122.820 -0.501 0.000 2.081 27 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 27 A C 1.038 178.524 177.584 -0.164 0.000 1.158 27 A CA 0.497 52.344 52.037 -0.317 0.000 0.724 27 A CB 0.261 19.245 19.000 -0.026 0.000 0.826 27 A HN 0.644 nan 8.150 nan 0.000 0.463 28 S N -2.324 113.290 115.700 -0.143 0.000 2.597 28 S HA 0.448 4.918 4.470 -0.000 0.000 0.274 28 S C -1.231 173.329 174.600 -0.067 0.000 1.132 28 S CA -0.486 57.667 58.200 -0.078 0.000 0.835 28 S CB 1.015 64.194 63.200 -0.034 0.000 1.092 28 S HN 0.273 nan 8.310 nan 0.000 0.457 29 Q N 1.234 121.007 119.800 -0.045 0.000 2.055 29 Q HA 0.180 4.520 4.340 -0.000 0.000 0.226 29 Q C -0.008 175.985 176.000 -0.012 0.000 0.805 29 Q CA 0.193 55.977 55.803 -0.032 0.000 1.072 29 Q CB 1.180 29.895 28.738 -0.039 0.000 1.219 29 Q HN 0.746 nan 8.270 nan 0.000 0.451 30 T N -3.311 111.238 114.554 -0.008 0.000 3.331 30 T HA 0.315 4.664 4.350 -0.000 0.000 0.282 30 T C 0.106 174.809 174.700 0.005 0.000 1.010 30 T CA -0.231 61.871 62.100 0.003 0.000 0.928 30 T CB 0.133 69.004 68.868 0.006 0.000 1.154 30 T HN -0.136 nan 8.240 nan 0.000 0.516 31 V N 2.386 122.300 119.914 -0.000 0.000 2.488 31 V HA 0.296 4.416 4.120 -0.000 0.000 0.277 31 V C 0.437 176.529 176.094 -0.003 0.000 1.046 31 V CA -0.521 61.777 62.300 -0.002 0.000 0.986 31 V CB 0.814 32.633 31.823 -0.006 0.000 0.989 31 V HN 0.467 nan 8.190 nan 0.000 0.475 32 K N 4.923 125.318 120.400 -0.008 0.000 2.150 32 K HA 0.239 4.559 4.320 -0.000 0.000 0.261 32 K C 0.682 177.248 176.600 -0.058 0.000 1.127 32 K CA -0.173 56.102 56.287 -0.020 0.000 0.989 32 K CB 0.427 32.920 32.500 -0.012 0.000 1.475 32 K HN 0.521 nan 8.250 nan 0.000 0.391 33 K N 0.664 121.027 120.400 -0.062 0.000 2.525 33 K HA 0.022 4.342 4.320 -0.000 0.000 0.192 33 K C 0.229 176.735 176.600 -0.156 0.000 1.029 33 K CA 0.323 56.560 56.287 -0.083 0.000 1.029 33 K CB 0.362 32.831 32.500 -0.052 0.000 0.814 33 K HN 0.159 nan 8.250 nan 0.000 0.503 34 V N 3.011 122.777 119.914 -0.248 0.000 2.318 34 V HA 0.204 4.324 4.120 -0.000 0.000 0.271 34 V C -0.045 175.772 176.094 -0.461 0.000 1.030 34 V CA -0.520 61.501 62.300 -0.466 0.000 0.844 34 V CB 0.702 31.986 31.823 -0.898 0.000 1.015 34 V HN 0.132 nan 8.190 nan 0.000 0.460 35 I N 4.416 124.779 120.570 -0.344 0.000 2.379 35 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 35 I C 0.769 176.679 176.117 -0.345 0.000 1.063 35 I CA -0.077 61.062 61.300 -0.267 0.000 1.351 35 I CB 0.762 38.663 38.000 -0.165 0.000 1.410 35 I HN 0.614 nan 8.210 nan 0.000 0.505 36 E N 6.595 126.609 120.200 -0.312 0.000 1.842 36 E HA 0.099 4.449 4.350 -0.000 0.000 0.278 36 E C 0.970 177.512 176.600 -0.097 0.000 1.171 36 E CA -0.123 56.099 56.400 -0.296 0.000 1.127 36 E CB 0.281 29.912 29.700 -0.115 0.000 1.100 36 E HN 0.607 nan 8.360 nan 0.000 0.456 37 I N 1.155 121.643 120.570 -0.138 0.000 2.052 37 I HA -0.302 3.868 4.170 -0.000 0.000 0.235 37 I C 0.914 176.990 176.117 -0.068 0.000 1.046 37 I CA 1.312 62.551 61.300 -0.103 0.000 1.308 37 I CB -0.050 37.868 38.000 -0.135 0.000 1.031 37 I HN 0.385 nan 8.210 nan 0.000 0.395 38 N N -0.803 117.849 118.700 -0.081 0.000 2.509 38 N HA 0.255 4.995 4.740 -0.000 0.000 0.280 38 N C -2.155 173.501 175.510 0.243 0.000 1.306 38 N CA -1.335 51.640 53.050 -0.125 0.000 0.782 38 N CB 1.084 39.076 38.487 -0.825 0.000 1.493 38 N HN -0.135 nan 8.380 nan 0.000 0.498 39 P HA -0.011 nan 4.420 nan 0.000 0.242 39 P C -0.027 177.347 177.300 0.122 0.000 1.197 39 P CA 1.060 64.198 63.100 0.064 0.000 0.765 39 P CB -0.208 31.453 31.700 -0.065 0.000 0.936 40 Y N -2.866 117.590 120.300 0.259 0.000 2.563 40 Y HA 0.562 5.112 4.550 -0.000 0.000 0.250 40 Y C 0.181 176.281 175.900 0.333 0.000 1.126 40 Y CA -0.823 57.434 58.100 0.262 0.000 1.231 40 Y CB 0.088 38.636 38.460 0.147 0.000 1.288 40 Y HN -0.302 nan 8.280 nan 0.000 0.537 41 L N 2.377 123.668 121.223 0.114 0.000 2.431 41 L HA 0.581 4.920 4.340 -0.000 0.000 0.266 41 L C -1.179 175.675 176.870 -0.027 0.000 0.978 41 L CA -0.883 53.982 54.840 0.042 0.000 0.822 41 L CB 3.029 45.007 42.059 -0.135 0.000 1.310 41 L HN 0.088 nan 8.230 nan 0.000 0.409 42 L N 1.769 122.957 121.223 -0.059 0.000 2.354 42 L HA 0.842 5.182 4.340 -0.000 0.000 0.269 42 L C 0.058 176.834 176.870 -0.156 0.000 1.005 42 L CA -0.570 54.139 54.840 -0.219 0.000 0.819 42 L CB 2.202 44.081 42.059 -0.299 0.000 1.311 42 L HN 0.671 nan 8.230 nan 0.000 0.423 43 G N 0.028 108.706 108.800 -0.203 0.000 2.574 43 G HA2 0.693 4.653 3.960 -0.000 0.000 0.299 43 G HA3 0.693 4.653 3.960 -0.000 0.000 0.299 43 G C -0.789 174.014 174.900 -0.161 0.000 1.298 43 G CA -0.352 44.666 45.100 -0.136 0.000 0.952 43 G HN 0.514 nan 8.290 nan 0.000 0.477 44 T N -1.661 112.831 114.554 -0.103 0.000 2.948 44 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 44 T C -0.063 174.598 174.700 -0.064 0.000 1.019 44 T CA -0.804 61.237 62.100 -0.097 0.000 1.013 44 T CB 1.944 70.778 68.868 -0.058 0.000 1.117 44 T HN 0.605 nan 8.240 nan 0.000 0.533 45 M N 1.771 121.339 119.600 -0.054 0.000 2.085 45 M HA 0.656 5.136 4.480 -0.000 0.000 0.309 45 M C -1.568 174.726 176.300 -0.011 0.000 0.947 45 M CA -0.609 54.674 55.300 -0.029 0.000 0.918 45 M CB 0.789 33.368 32.600 -0.035 0.000 1.504 45 M HN 1.038 nan 8.290 nan 0.000 0.420 46 A N 3.644 126.466 122.820 0.003 0.000 2.549 46 A HA 0.934 5.254 4.320 -0.000 0.000 0.297 46 A C 0.106 177.697 177.584 0.012 0.000 1.061 46 A CA 0.184 52.228 52.037 0.013 0.000 0.690 46 A CB 1.228 20.246 19.000 0.030 0.000 1.287 46 A HN 1.507 nan 8.150 nan 0.000 0.402 47 G N 0.652 109.455 108.800 0.006 0.000 2.669 47 G HA2 0.309 4.269 3.960 -0.000 0.000 0.250 47 G HA3 0.309 4.269 3.960 -0.000 0.000 0.250 47 G C 0.747 175.646 174.900 -0.002 0.000 1.247 47 G CA 0.167 45.266 45.100 -0.002 0.000 0.958 47 G HN 2.273 nan 8.290 nan 0.000 0.559 48 G N 0.218 109.021 108.800 0.004 0.000 2.320 48 G HA2 0.690 4.650 3.960 -0.000 0.000 0.300 48 G HA3 0.690 4.650 3.960 -0.000 0.000 0.300 48 G C 1.038 175.951 174.900 0.021 0.000 1.126 48 G CA 1.307 46.413 45.100 0.010 0.000 0.896 48 G HN 1.789 nan 8.290 nan 0.000 0.436 49 A N 3.536 126.365 122.820 0.015 0.000 1.842 49 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 49 A C 2.827 180.430 177.584 0.030 0.000 1.206 49 A CA 2.693 54.740 52.037 0.017 0.000 0.630 49 A CB -1.002 18.004 19.000 0.011 0.000 0.839 49 A HN 1.391 nan 8.150 nan 0.000 0.447 50 A N -0.402 122.433 122.820 0.025 0.000 1.917 50 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 50 A C 1.773 179.402 177.584 0.076 0.000 1.182 50 A CA 2.200 54.255 52.037 0.031 0.000 0.633 50 A CB -0.806 18.189 19.000 -0.010 0.000 0.819 50 A HN 0.535 nan 8.150 nan 0.000 0.448 51 D N -0.538 119.916 120.400 0.091 0.000 2.123 51 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 51 D C 2.072 178.550 176.300 0.297 0.000 0.992 51 D CA 1.528 55.652 54.000 0.208 0.000 0.833 51 D CB -0.588 40.293 40.800 0.136 0.000 0.954 51 D HN 0.482 nan 8.370 nan 0.000 0.455 52 C N 0.304 119.696 119.300 0.154 0.000 2.489 52 C HA -0.025 4.434 4.460 -0.000 0.000 0.279 52 C C 3.011 178.064 174.990 0.105 0.000 1.266 52 C CA 0.500 59.592 59.018 0.123 0.000 1.707 52 C CB -0.831 26.937 27.740 0.046 0.000 2.059 52 C HN 0.286 nan 8.230 nan 0.000 0.481 53 S N 0.806 116.546 115.700 0.067 0.000 2.359 53 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 53 S C 1.544 176.150 174.600 0.010 0.000 1.038 53 S CA 1.890 60.105 58.200 0.025 0.000 1.051 53 S CB -0.677 62.536 63.200 0.021 0.000 0.944 53 S HN 0.587 nan 8.310 nan 0.000 0.433 54 F N 0.937 120.805 119.950 -0.135 0.000 2.043 54 F HA -0.194 4.332 4.527 -0.000 0.000 0.297 54 F C 1.972 177.551 175.800 -0.370 0.000 1.121 54 F CA 1.681 59.500 58.000 -0.301 0.000 1.199 54 F CB -0.568 38.157 39.000 -0.457 0.000 0.968 54 F HN 0.235 nan 8.300 nan 0.000 0.478 55 W N 0.787 122.151 121.300 0.107 0.000 2.358 55 W HA -0.131 4.529 4.660 -0.000 0.000 0.303 55 W C 2.492 178.952 176.519 -0.098 0.000 1.208 55 W CA 1.565 58.906 57.345 -0.007 0.000 1.274 55 W CB -0.686 28.794 29.460 0.035 0.000 1.138 55 W HN 0.070 nan 8.180 nan 0.000 0.515 56 E N -0.078 120.178 120.200 0.093 0.000 2.150 56 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 56 E C 2.160 178.711 176.600 -0.081 0.000 0.985 56 E CA 0.837 57.240 56.400 0.005 0.000 0.814 56 E CB -0.268 29.424 29.700 -0.013 0.000 0.752 56 E HN 0.254 nan 8.360 nan 0.000 0.466 57 R N 0.701 121.108 120.500 -0.155 0.000 2.092 57 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 57 R C 2.274 178.430 176.300 -0.239 0.000 1.119 57 R CA 0.796 56.774 56.100 -0.203 0.000 0.970 57 R CB -0.122 30.015 30.300 -0.272 0.000 0.864 57 R HN 0.113 nan 8.270 nan 0.000 0.440 58 L N 0.901 121.922 121.223 -0.336 0.000 2.083 58 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 58 L C 2.142 178.949 176.870 -0.106 0.000 1.083 58 L CA 1.260 55.924 54.840 -0.293 0.000 0.752 58 L CB -0.492 41.346 42.059 -0.368 0.000 0.899 58 L HN 0.262 nan 8.230 nan 0.000 0.433 59 L N -0.547 120.645 121.223 -0.051 0.000 2.046 59 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 59 L C 2.489 179.337 176.870 -0.037 0.000 1.077 59 L CA 2.005 56.837 54.840 -0.014 0.000 0.747 59 L CB -1.057 40.999 42.059 -0.005 0.000 0.896 59 L HN 0.238 nan 8.230 nan 0.000 0.432 60 A N -0.131 122.651 122.820 -0.065 0.000 1.883 60 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 60 A C 2.552 180.118 177.584 -0.029 0.000 1.186 60 A CA 1.941 53.941 52.037 -0.061 0.000 0.624 60 A CB -0.727 18.230 19.000 -0.073 0.000 0.822 60 A HN 0.548 nan 8.150 nan 0.000 0.444 61 R N -0.961 119.511 120.500 -0.046 0.000 2.083 61 R HA -0.247 4.092 4.340 -0.000 0.000 0.237 61 R C 2.337 178.647 176.300 0.017 0.000 1.137 61 R CA 2.104 58.188 56.100 -0.026 0.000 0.951 61 R CB -0.330 29.931 30.300 -0.066 0.000 0.851 61 R HN 0.489 nan 8.270 nan 0.000 0.434 62 Q N 0.184 119.996 119.800 0.020 0.000 2.124 62 Q HA -0.102 4.237 4.340 -0.000 0.000 0.202 62 Q C 2.063 178.125 176.000 0.104 0.000 0.977 62 Q CA 2.004 57.843 55.803 0.060 0.000 0.850 62 Q CB -0.385 28.385 28.738 0.053 0.000 0.901 62 Q HN 0.457 nan 8.270 nan 0.000 0.429 63 C N -0.345 119.002 119.300 0.079 0.000 2.446 63 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 63 C C 2.598 177.718 174.990 0.217 0.000 1.275 63 C CA 0.927 60.022 59.018 0.128 0.000 1.727 63 C CB -0.801 26.984 27.740 0.075 0.000 2.010 63 C HN 0.499 nan 8.230 nan 0.000 0.486 64 R N 1.497 122.089 120.500 0.153 0.000 2.073 64 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 64 R C 1.900 178.282 176.300 0.136 0.000 1.134 64 R CA 1.823 58.012 56.100 0.150 0.000 0.952 64 R CB -0.804 29.551 30.300 0.092 0.000 0.850 64 R HN 0.360 nan 8.270 nan 0.000 0.433 65 I N 0.157 120.798 120.570 0.117 0.000 2.127 65 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 65 I C 2.120 178.307 176.117 0.116 0.000 1.075 65 I CA 1.502 62.858 61.300 0.093 0.000 1.334 65 I CB -1.338 36.710 38.000 0.080 0.000 1.040 65 I HN 0.216 nan 8.210 nan 0.000 0.405 66 Y N 1.808 122.135 120.300 0.047 0.000 2.102 66 Y HA -0.340 4.210 4.550 -0.000 0.000 0.280 66 Y C 2.825 178.752 175.900 0.044 0.000 1.178 66 Y CA 2.543 60.671 58.100 0.047 0.000 1.146 66 Y CB -0.266 38.229 38.460 0.059 0.000 0.968 66 Y HN 0.277 nan 8.280 nan 0.000 0.504 67 E N 0.031 120.404 120.200 0.288 0.000 2.058 67 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 67 E C 2.109 178.728 176.600 0.032 0.000 0.997 67 E CA 1.737 58.240 56.400 0.171 0.000 0.801 67 E CB -0.393 29.416 29.700 0.181 0.000 0.746 67 E HN 0.617 nan 8.360 nan 0.000 0.450 68 L N 0.070 121.314 121.223 0.035 0.000 2.191 68 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 68 L C 2.540 179.386 176.870 -0.039 0.000 1.103 68 L CA 1.032 55.874 54.840 0.003 0.000 0.769 68 L CB -0.191 41.878 42.059 0.017 0.000 0.908 68 L HN 0.081 nan 8.230 nan 0.000 0.438 69 R N -0.528 119.921 120.500 -0.085 0.000 2.280 69 R HA 0.088 4.427 4.340 -0.000 0.000 0.195 69 R C 0.784 176.971 176.300 -0.188 0.000 0.935 69 R CA 0.348 56.372 56.100 -0.128 0.000 1.033 69 R CB 0.180 30.392 30.300 -0.145 0.000 0.964 69 R HN 0.419 nan 8.270 nan 0.000 0.489 70 N N 0.321 118.881 118.700 -0.234 0.000 2.143 70 N HA 0.060 4.799 4.740 -0.000 0.000 0.229 70 N C -0.650 174.795 175.510 -0.109 0.000 1.294 70 N CA -0.075 52.839 53.050 -0.228 0.000 0.883 70 N CB 0.985 39.199 38.487 -0.455 0.000 1.148 70 N HN -0.039 nan 8.380 nan 0.000 0.511 71 K N 1.493 121.850 120.400 -0.070 0.000 3.078 71 K HA -0.205 4.115 4.320 -0.000 0.000 0.261 71 K C -0.816 175.774 176.600 -0.016 0.000 0.947 71 K CA 1.059 57.326 56.287 -0.033 0.000 0.702 71 K CB -1.062 31.420 32.500 -0.030 0.000 1.318 71 K HN 0.493 nan 8.250 nan 0.000 0.473 72 E N -0.101 120.105 120.200 0.010 0.000 2.352 72 E HA 0.268 4.618 4.350 -0.000 0.000 0.280 72 E C -0.801 175.863 176.600 0.106 0.000 0.930 72 E CA -0.983 55.446 56.400 0.048 0.000 0.765 72 E CB 1.870 31.624 29.700 0.090 0.000 1.219 72 E HN 0.099 nan 8.360 nan 0.000 0.434 73 R N 1.336 121.832 120.500 -0.006 0.000 2.594 73 R HA 0.297 4.636 4.340 -0.000 0.000 0.272 73 R C 0.287 176.635 176.300 0.081 0.000 1.074 73 R CA -0.197 55.841 56.100 -0.104 0.000 1.105 73 R CB 0.704 30.744 30.300 -0.432 0.000 1.008 73 R HN 0.480 nan 8.270 nan 0.000 0.472 74 I N 1.805 122.423 120.570 0.080 0.000 2.696 74 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 74 I C 0.373 176.471 176.117 -0.032 0.000 1.129 74 I CA 0.192 61.374 61.300 -0.197 0.000 1.410 74 I CB 0.913 38.622 38.000 -0.485 0.000 1.399 74 I HN 0.730 nan 8.210 nan 0.000 0.579 75 S N 5.353 121.012 115.700 -0.068 0.000 2.576 75 S HA 0.126 4.596 4.470 -0.000 0.000 0.276 75 S C 1.129 175.725 174.600 -0.008 0.000 1.339 75 S CA -0.815 57.394 58.200 0.014 0.000 1.039 75 S CB 1.657 64.869 63.200 0.020 0.000 0.902 75 S HN 0.539 nan 8.310 nan 0.000 0.516 76 V N 2.914 122.863 119.914 0.058 0.000 2.282 76 V HA -0.261 3.858 4.120 -0.000 0.000 0.249 76 V C 3.013 178.990 176.094 -0.195 0.000 1.057 76 V CA 2.507 64.823 62.300 0.028 0.000 1.032 76 V CB -1.947 29.978 31.823 0.171 0.000 0.645 76 V HN 1.049 nan 8.190 nan 0.000 0.447 77 A N 0.093 122.783 122.820 -0.216 0.000 1.873 77 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 77 A C 2.471 179.850 177.584 -0.341 0.000 1.193 77 A CA 2.621 54.379 52.037 -0.465 0.000 0.629 77 A CB -1.025 17.890 19.000 -0.141 0.000 0.826 77 A HN 0.636 nan 8.150 nan 0.000 0.447 78 A N -0.293 122.409 122.820 -0.197 0.000 1.883 78 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 78 A C 2.551 180.020 177.584 -0.193 0.000 1.186 78 A CA 2.556 54.483 52.037 -0.182 0.000 0.624 78 A CB -1.168 17.706 19.000 -0.211 0.000 0.822 78 A HN 1.151 nan 8.150 nan 0.000 0.444 79 A N 0.288 122.996 122.820 -0.186 0.000 1.845 79 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 79 A C 2.569 180.064 177.584 -0.148 0.000 1.195 79 A CA 2.749 54.701 52.037 -0.142 0.000 0.616 79 A CB -1.249 17.696 19.000 -0.091 0.000 0.832 79 A HN 1.144 nan 8.150 nan 0.000 0.443 80 S N -0.127 115.443 115.700 -0.217 0.000 2.383 80 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 80 S C 1.868 176.348 174.600 -0.200 0.000 1.030 80 S CA 1.895 59.958 58.200 -0.228 0.000 1.002 80 S CB -0.323 62.638 63.200 -0.398 0.000 0.829 80 S HN 0.460 nan 8.310 nan 0.000 0.467 81 K N 1.314 121.582 120.400 -0.220 0.000 2.148 81 K HA 0.195 4.515 4.320 -0.000 0.000 0.204 81 K C 1.991 178.536 176.600 -0.092 0.000 1.050 81 K CA 1.089 57.286 56.287 -0.149 0.000 0.942 81 K CB -0.595 31.821 32.500 -0.141 0.000 0.724 81 K HN 0.487 nan 8.250 nan 0.000 0.446 82 L N -0.084 121.091 121.223 -0.081 0.000 1.994 82 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 82 L C 2.222 179.084 176.870 -0.014 0.000 1.071 82 L CA 0.890 55.712 54.840 -0.031 0.000 0.745 82 L CB -0.641 41.405 42.059 -0.021 0.000 0.892 82 L HN 0.221 nan 8.230 nan 0.000 0.431 83 L N 0.406 121.611 121.223 -0.029 0.000 2.013 83 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 83 L C 2.648 179.482 176.870 -0.060 0.000 1.073 83 L CA 2.149 56.978 54.840 -0.019 0.000 0.753 83 L CB -0.836 41.202 42.059 -0.035 0.000 0.890 83 L HN 0.196 nan 8.230 nan 0.000 0.432 84 A N -0.604 122.169 122.820 -0.078 0.000 1.883 84 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 84 A C 2.114 179.677 177.584 -0.035 0.000 1.186 84 A CA 1.962 53.953 52.037 -0.078 0.000 0.624 84 A CB -0.784 18.162 19.000 -0.090 0.000 0.822 84 A HN 0.622 nan 8.150 nan 0.000 0.444 85 N N -0.352 118.333 118.700 -0.025 0.000 2.084 85 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 85 N C 1.820 177.357 175.510 0.044 0.000 1.030 85 N CA 1.698 54.758 53.050 0.016 0.000 0.849 85 N CB -0.477 38.016 38.487 0.008 0.000 1.012 85 N HN 0.545 nan 8.380 nan 0.000 0.423 86 M N 0.154 119.769 119.600 0.025 0.000 2.082 86 M HA -0.145 4.334 4.480 -0.000 0.000 0.258 86 M C 2.143 178.354 176.300 -0.150 0.000 1.069 86 M CA 1.308 56.623 55.300 0.027 0.000 1.102 86 M CB -0.294 32.374 32.600 0.112 0.000 1.336 86 M HN -0.074 nan 8.290 nan 0.000 0.404 87 V N -1.069 118.686 119.914 -0.266 0.000 2.453 87 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 87 V C 2.052 178.093 176.094 -0.088 0.000 1.048 87 V CA 1.520 63.605 62.300 -0.359 0.000 1.049 87 V CB -0.668 30.926 31.823 -0.382 0.000 0.672 87 V HN 0.428 nan 8.190 nan 0.000 0.457 88 Y N 1.398 121.627 120.300 -0.120 0.000 2.193 88 Y HA -0.331 4.219 4.550 -0.000 0.000 0.285 88 Y C 2.539 178.393 175.900 -0.077 0.000 1.166 88 Y CA 2.010 60.059 58.100 -0.086 0.000 1.181 88 Y CB -0.324 38.090 38.460 -0.076 0.000 0.976 88 Y HN 0.399 nan 8.280 nan 0.000 0.520 89 Q N -1.462 118.269 119.800 -0.114 0.000 2.197 89 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 89 Q C 1.143 176.862 176.000 -0.468 0.000 0.984 89 Q CA 1.978 57.595 55.803 -0.310 0.000 0.869 89 Q CB -0.445 28.075 28.738 -0.363 0.000 0.906 89 Q HN 0.641 nan 8.270 nan 0.000 0.426 90 Y N 0.502 120.654 120.300 -0.247 0.000 2.470 90 Y HA 0.178 4.727 4.550 -0.000 0.000 0.284 90 Y C 0.338 176.104 175.900 -0.224 0.000 1.188 90 Y CA -0.371 57.606 58.100 -0.204 0.000 1.269 90 Y CB 0.031 38.381 38.460 -0.184 0.000 1.094 90 Y HN -0.107 nan 8.280 nan 0.000 0.518 91 K N 0.841 121.116 120.400 -0.209 0.000 2.491 91 K HA 0.188 4.508 4.320 -0.000 0.000 0.279 91 K C 1.153 177.661 176.600 -0.153 0.000 1.026 91 K CA 1.294 57.452 56.287 -0.214 0.000 1.070 91 K CB -0.218 32.050 32.500 -0.387 0.000 0.887 91 K HN 0.576 nan 8.250 nan 0.000 0.481 92 G N 3.673 112.419 108.800 -0.090 0.000 2.195 92 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.224 92 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.224 92 G C 0.583 175.461 174.900 -0.037 0.000 0.990 92 G CA 0.253 45.314 45.100 -0.065 0.000 0.639 92 G HN 0.626 nan 8.290 nan 0.000 0.514 93 M N 0.443 120.033 119.600 -0.016 0.000 2.428 93 M HA 0.376 4.855 4.480 -0.000 0.000 0.239 93 M C 1.872 178.177 176.300 0.008 0.000 1.121 93 M CA 1.152 56.460 55.300 0.014 0.000 1.019 93 M CB 0.580 33.227 32.600 0.078 0.000 1.485 93 M HN 1.186 nan 8.290 nan 0.000 0.484 94 G N 1.229 110.023 108.800 -0.011 0.000 2.176 94 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.232 94 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.232 94 G C 0.065 174.951 174.900 -0.024 0.000 0.986 94 G CA -0.523 44.566 45.100 -0.017 0.000 0.643 94 G HN 0.352 nan 8.290 nan 0.000 0.522 95 L N 1.198 122.399 121.223 -0.036 0.000 2.485 95 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 95 L C 0.800 177.642 176.870 -0.047 0.000 1.207 95 L CA 0.583 55.392 54.840 -0.052 0.000 0.855 95 L CB 1.286 43.268 42.059 -0.128 0.000 1.114 95 L HN 0.225 nan 8.230 nan 0.000 0.485 96 S N 5.230 120.913 115.700 -0.029 0.000 2.669 96 S HA 0.604 5.074 4.470 -0.000 0.000 0.315 96 S C -0.693 173.896 174.600 -0.020 0.000 1.106 96 S CA -0.696 57.489 58.200 -0.026 0.000 1.107 96 S CB 0.514 63.703 63.200 -0.018 0.000 0.990 96 S HN 0.577 nan 8.310 nan 0.000 0.471 97 M N 5.041 124.617 119.600 -0.039 0.000 2.238 97 M HA 0.580 5.060 4.480 -0.000 0.000 0.278 97 M C -0.984 175.280 176.300 -0.059 0.000 1.040 97 M CA -0.329 54.946 55.300 -0.040 0.000 0.969 97 M CB 1.508 34.072 32.600 -0.059 0.000 1.694 97 M HN 0.705 nan 8.290 nan 0.000 0.472 98 G N 2.504 111.293 108.800 -0.018 0.000 2.728 98 G HA2 0.594 4.554 3.960 -0.000 0.000 0.296 98 G HA3 0.594 4.554 3.960 -0.000 0.000 0.296 98 G C -1.273 173.644 174.900 0.030 0.000 1.401 98 G CA -0.222 44.897 45.100 0.031 0.000 1.007 98 G HN 0.635 nan 8.290 nan 0.000 0.527 99 T N 1.510 116.035 114.554 -0.049 0.000 2.883 99 T HA 0.684 5.034 4.350 -0.000 0.000 0.301 99 T C -0.657 174.042 174.700 -0.002 0.000 1.158 99 T CA -0.563 61.525 62.100 -0.020 0.000 1.007 99 T CB 1.369 70.205 68.868 -0.053 0.000 1.186 99 T HN 0.354 nan 8.240 nan 0.000 0.499 100 M N 3.927 123.545 119.600 0.030 0.000 2.190 100 M HA 0.503 4.983 4.480 -0.000 0.000 0.312 100 M C -0.948 175.375 176.300 0.038 0.000 0.990 100 M CA -0.895 54.444 55.300 0.064 0.000 0.927 100 M CB 1.713 34.379 32.600 0.111 0.000 1.571 100 M HN 0.311 nan 8.290 nan 0.000 0.427 101 I N 3.417 124.029 120.570 0.071 0.000 2.304 101 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 101 I C -0.447 175.746 176.117 0.127 0.000 1.018 101 I CA -0.435 60.900 61.300 0.059 0.000 1.260 101 I CB 0.582 38.602 38.000 0.033 0.000 1.390 101 I HN 0.752 nan 8.210 nan 0.000 0.475 102 C N 4.486 123.839 119.300 0.088 0.000 2.561 102 C HA 1.020 5.480 4.460 -0.000 0.000 0.319 102 C C 0.636 175.726 174.990 0.166 0.000 1.198 102 C CA -0.556 58.540 59.018 0.130 0.000 1.665 102 C CB 1.070 28.863 27.740 0.089 0.000 2.258 102 C HN 1.009 nan 8.230 nan 0.000 0.493 103 G N 0.203 109.135 108.800 0.220 0.000 2.428 103 G HA2 0.552 4.512 3.960 -0.000 0.000 0.304 103 G HA3 0.552 4.512 3.960 -0.000 0.000 0.304 103 G C -2.475 172.632 174.900 0.345 0.000 1.303 103 G CA -0.243 45.042 45.100 0.309 0.000 0.825 103 G HN 0.737 nan 8.290 nan 0.000 0.484 104 W N 2.083 123.513 121.300 0.217 0.000 2.463 104 W HA 0.527 5.187 4.660 -0.000 0.000 0.316 104 W C -1.170 175.438 176.519 0.149 0.000 1.004 104 W CA -0.834 56.619 57.345 0.180 0.000 1.309 104 W CB 1.442 31.003 29.460 0.169 0.000 1.288 104 W HN 0.557 nan 8.180 nan 0.000 0.423 105 D N 2.468 123.118 120.400 0.416 0.000 2.403 105 D HA 0.233 4.873 4.640 -0.000 0.000 0.278 105 D C 1.219 177.714 176.300 0.325 0.000 1.230 105 D CA 0.150 54.332 54.000 0.304 0.000 1.062 105 D CB 0.638 41.558 40.800 0.200 0.000 1.119 105 D HN 0.258 nan 8.370 nan 0.000 0.557 106 K N -0.044 120.480 120.400 0.206 0.000 2.446 106 K HA 0.178 4.498 4.320 -0.000 0.000 0.203 106 K C 1.190 177.887 176.600 0.162 0.000 1.027 106 K CA 0.203 56.592 56.287 0.170 0.000 1.166 106 K CB -0.350 32.219 32.500 0.115 0.000 0.869 106 K HN 0.238 nan 8.250 nan 0.000 0.504 107 R N -1.216 119.391 120.500 0.178 0.000 2.541 107 R HA 0.298 4.638 4.340 -0.000 0.000 0.332 107 R C 0.502 176.865 176.300 0.104 0.000 0.951 107 R CA 0.235 56.412 56.100 0.128 0.000 1.136 107 R CB 1.235 31.600 30.300 0.108 0.000 1.449 107 R HN 0.537 nan 8.270 nan 0.000 0.531 108 G N 2.057 110.947 108.800 0.150 0.000 2.582 108 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.222 108 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.222 108 G C -2.781 171.762 174.900 -0.594 0.000 1.311 108 G CA -1.263 43.761 45.100 -0.126 0.000 0.915 108 G HN -0.101 nan 8.290 nan 0.000 0.528 109 P HA 0.407 nan 4.420 nan 0.000 0.264 109 P C 0.398 177.580 177.300 -0.197 0.000 1.183 109 P CA 1.306 63.992 63.100 -0.690 0.000 0.763 109 P CB 0.758 32.128 31.700 -0.551 0.000 0.807 110 G N 2.272 111.056 108.800 -0.026 0.000 2.643 110 G HA2 0.596 4.556 3.960 -0.000 0.000 0.305 110 G HA3 0.596 4.556 3.960 -0.000 0.000 0.305 110 G C -2.080 172.922 174.900 0.170 0.000 1.387 110 G CA -0.339 44.830 45.100 0.116 0.000 0.982 110 G HN 0.487 nan 8.290 nan 0.000 0.501 111 L N 1.886 123.204 121.223 0.157 0.000 2.476 111 L HA 0.743 5.083 4.340 -0.000 0.000 0.269 111 L C -2.003 174.991 176.870 0.207 0.000 0.965 111 L CA -1.121 53.844 54.840 0.208 0.000 0.845 111 L CB 1.393 43.551 42.059 0.164 0.000 1.259 111 L HN 0.513 nan 8.230 nan 0.000 0.403 112 Y N 3.937 124.352 120.300 0.191 0.000 2.462 112 Y HA 0.491 5.040 4.550 -0.000 0.000 0.346 112 Y C -1.161 174.733 175.900 -0.009 0.000 0.976 112 Y CA -0.431 57.751 58.100 0.136 0.000 1.044 112 Y CB 2.092 40.583 38.460 0.051 0.000 1.230 112 Y HN 0.558 nan 8.280 nan 0.000 0.455 113 Y N 2.921 123.063 120.300 -0.264 0.000 2.328 113 Y HA 0.724 5.274 4.550 -0.000 0.000 0.337 113 Y C -1.438 174.330 175.900 -0.220 0.000 1.008 113 Y CA -1.260 56.536 58.100 -0.506 0.000 1.129 113 Y CB 0.881 38.598 38.460 -1.239 0.000 1.185 113 Y HN 0.349 nan 8.280 nan 0.000 0.476 114 V N 6.353 125.803 119.914 -0.772 0.000 2.588 114 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 114 V C -0.782 174.866 176.094 -0.744 0.000 1.042 114 V CA -0.893 61.031 62.300 -0.627 0.000 0.877 114 V CB 1.803 33.454 31.823 -0.286 0.000 0.996 114 V HN 0.721 nan 8.190 nan 0.000 0.425 115 D N 1.487 121.549 120.400 -0.565 0.000 2.326 115 D HA 0.400 5.040 4.640 -0.000 0.000 0.248 115 D C 0.875 177.059 176.300 -0.194 0.000 1.001 115 D CA -0.228 53.562 54.000 -0.352 0.000 0.961 115 D CB 2.215 42.876 40.800 -0.231 0.000 1.183 115 D HN 0.598 nan 8.370 nan 0.000 0.502 116 S N -0.188 115.429 115.700 -0.140 0.000 2.575 116 S HA 0.004 4.474 4.470 -0.000 0.000 0.215 116 S C 0.971 175.525 174.600 -0.078 0.000 0.966 116 S CA 0.065 58.192 58.200 -0.123 0.000 0.911 116 S CB 0.232 63.365 63.200 -0.113 0.000 0.780 116 S HN 0.289 nan 8.310 nan 0.000 0.514 117 E N 1.290 121.456 120.200 -0.056 0.000 2.385 117 E HA 0.225 4.575 4.350 -0.000 0.000 0.194 117 E C 1.530 178.145 176.600 0.025 0.000 1.013 117 E CA 0.763 57.153 56.400 -0.017 0.000 0.866 117 E CB 0.034 29.734 29.700 0.000 0.000 0.832 117 E HN 0.693 nan 8.360 nan 0.000 0.500 118 G N 0.782 109.594 108.800 0.019 0.000 2.229 118 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.189 118 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.189 118 G C 0.291 175.191 174.900 0.001 0.000 1.000 118 G CA -0.351 44.807 45.100 0.097 0.000 0.663 118 G HN 0.115 nan 8.290 nan 0.000 0.493 119 N N 0.801 119.475 118.700 -0.043 0.000 2.479 119 N HA 0.438 5.178 4.740 -0.000 0.000 0.257 119 N C 0.094 175.529 175.510 -0.126 0.000 1.232 119 N CA 0.407 53.425 53.050 -0.054 0.000 0.920 119 N CB 0.823 39.306 38.487 -0.005 0.000 1.105 119 N HN 0.473 nan 8.380 nan 0.000 0.444 120 R N 2.436 122.908 120.500 -0.045 0.000 2.867 120 R HA 0.243 4.583 4.340 -0.000 0.000 0.288 120 R C -1.543 174.827 176.300 0.117 0.000 1.360 120 R CA -0.280 55.813 56.100 -0.012 0.000 1.042 120 R CB 0.009 30.296 30.300 -0.022 0.000 1.287 120 R HN 0.725 nan 8.270 nan 0.000 0.404 121 I N -0.497 120.167 120.570 0.156 0.000 2.769 121 I HA 0.496 4.665 4.170 -0.000 0.000 0.298 121 I C -0.525 175.671 176.117 0.131 0.000 1.128 121 I CA -0.892 60.519 61.300 0.186 0.000 1.031 121 I CB 2.328 40.450 38.000 0.204 0.000 1.235 121 I HN 0.304 nan 8.210 nan 0.000 0.423 122 S N 2.493 118.131 115.700 -0.103 0.000 2.554 122 S HA 0.890 5.360 4.470 -0.000 0.000 0.278 122 S C -0.126 174.478 174.600 0.007 0.000 1.242 122 S CA 0.114 58.053 58.200 -0.435 0.000 1.051 122 S CB 1.015 63.776 63.200 -0.732 0.000 0.986 122 S HN 1.127 nan 8.310 nan 0.000 0.502 123 G N 1.150 109.943 108.800 -0.010 0.000 2.623 123 G HA2 0.599 4.559 3.960 -0.000 0.000 0.290 123 G HA3 0.599 4.559 3.960 -0.000 0.000 0.290 123 G C 0.292 174.948 174.900 -0.406 0.000 1.437 123 G CA -0.070 44.821 45.100 -0.349 0.000 0.798 123 G HN 0.887 nan 8.290 nan 0.000 0.488 124 A N -0.553 122.028 122.820 -0.398 0.000 1.854 124 A HA 0.450 4.769 4.320 -0.000 0.000 0.214 124 A C 1.571 178.926 177.584 -0.382 0.000 1.192 124 A CA 2.409 54.294 52.037 -0.254 0.000 0.611 124 A CB -0.608 18.289 19.000 -0.172 0.000 0.832 124 A HN 1.897 nan 8.150 nan 0.000 0.442 125 T N -4.380 109.807 114.554 -0.612 0.000 2.903 125 T HA 0.696 5.046 4.350 -0.000 0.000 0.299 125 T C -0.929 173.395 174.700 -0.627 0.000 1.093 125 T CA -0.663 61.141 62.100 -0.495 0.000 1.002 125 T CB 1.543 70.103 68.868 -0.513 0.000 1.127 125 T HN 0.194 nan 8.240 nan 0.000 0.488 126 F N 0.119 120.018 119.950 -0.085 0.000 2.628 126 F HA 0.639 5.166 4.527 -0.000 0.000 0.309 126 F C -0.024 175.597 175.800 -0.298 0.000 1.108 126 F CA -0.959 56.968 58.000 -0.121 0.000 0.971 126 F CB 2.726 41.675 39.000 -0.085 0.000 1.279 126 F HN 0.747 nan 8.300 nan 0.000 0.441 127 S N 2.010 117.537 115.700 -0.287 0.000 2.521 127 S HA 0.903 5.372 4.470 -0.000 0.000 0.295 127 S C -1.608 172.877 174.600 -0.193 0.000 1.098 127 S CA -0.463 57.465 58.200 -0.453 0.000 0.999 127 S CB 1.625 64.180 63.200 -1.074 0.000 1.034 127 S HN 0.388 nan 8.310 nan 0.000 0.483 128 V N 2.869 122.724 119.914 -0.099 0.000 2.841 128 V HA 0.979 5.099 4.120 -0.000 0.000 0.310 128 V C 0.406 176.498 176.094 -0.002 0.000 1.090 128 V CA 0.223 62.509 62.300 -0.023 0.000 0.930 128 V CB 1.217 33.071 31.823 0.053 0.000 1.014 128 V HN 1.385 nan 8.190 nan 0.000 0.425 129 G N 2.490 111.299 108.800 0.016 0.000 2.392 129 G HA2 0.145 4.105 3.960 -0.000 0.000 0.677 129 G HA3 0.145 4.105 3.960 -0.000 0.000 0.677 129 G C 0.509 175.421 174.900 0.020 0.000 1.334 129 G CA 0.140 45.252 45.100 0.020 0.000 0.961 129 G HN 1.337 nan 8.290 nan 0.000 0.616 130 S N -1.031 114.689 115.700 0.033 0.000 2.400 130 S HA 0.051 4.521 4.470 -0.000 0.000 0.232 130 S C 2.254 176.892 174.600 0.063 0.000 1.025 130 S CA 2.205 60.431 58.200 0.043 0.000 0.993 130 S CB -0.192 63.054 63.200 0.077 0.000 0.808 130 S HN 2.085 nan 8.310 nan 0.000 0.478 131 G N 1.247 110.111 108.800 0.106 0.000 3.141 131 G HA2 0.168 4.128 3.960 -0.000 0.000 0.218 131 G HA3 0.168 4.128 3.960 -0.000 0.000 0.218 131 G C 1.374 176.320 174.900 0.077 0.000 1.170 131 G CA 0.472 45.684 45.100 0.186 0.000 0.769 131 G HN 0.662 nan 8.290 nan 0.000 0.546 132 S N 1.198 116.899 115.700 0.001 0.000 2.359 132 S HA -0.260 4.210 4.470 -0.000 0.000 0.223 132 S C 2.580 177.198 174.600 0.030 0.000 1.039 132 S CA 2.156 60.340 58.200 -0.026 0.000 1.042 132 S CB -1.074 62.122 63.200 -0.007 0.000 0.915 132 S HN 0.719 nan 8.310 nan 0.000 0.439 133 V N -0.629 119.263 119.914 -0.038 0.000 2.370 133 V HA -0.237 3.882 4.120 -0.000 0.000 0.252 133 V C 2.210 178.276 176.094 -0.046 0.000 1.068 133 V CA 1.981 64.248 62.300 -0.055 0.000 1.061 133 V CB -1.926 29.717 31.823 -0.300 0.000 0.656 133 V HN 0.622 nan 8.190 nan 0.000 0.455 134 Y N 1.387 121.746 120.300 0.098 0.000 2.153 134 Y HA 0.102 4.652 4.550 -0.000 0.000 0.289 134 Y C 2.938 178.880 175.900 0.070 0.000 1.127 134 Y CA 1.256 59.401 58.100 0.074 0.000 1.131 134 Y CB -0.793 37.696 38.460 0.048 0.000 0.995 134 Y HN 0.277 nan 8.280 nan 0.000 0.505 135 A N -0.076 122.853 122.820 0.182 0.000 1.917 135 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 135 A C 1.907 179.516 177.584 0.042 0.000 1.182 135 A CA 1.741 53.819 52.037 0.068 0.000 0.633 135 A CB -1.449 17.533 19.000 -0.031 0.000 0.819 135 A HN 0.601 nan 8.150 nan 0.000 0.448 136 Y N -0.005 120.313 120.300 0.030 0.000 2.114 136 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 136 Y C 2.802 178.711 175.900 0.014 0.000 1.165 136 Y CA 1.133 59.232 58.100 -0.001 0.000 1.148 136 Y CB -0.708 37.734 38.460 -0.030 0.000 0.972 136 Y HN 0.386 nan 8.280 nan 0.000 0.504 137 G N -0.105 108.826 108.800 0.218 0.000 2.586 137 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 137 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 137 G C 1.793 176.763 174.900 0.118 0.000 1.216 137 G CA 2.301 47.491 45.100 0.151 0.000 0.786 137 G HN 0.434 nan 8.290 nan 0.000 0.583 138 V N -0.692 119.291 119.914 0.116 0.000 2.427 138 V HA -0.051 4.069 4.120 -0.000 0.000 0.248 138 V C 2.534 178.669 176.094 0.068 0.000 1.051 138 V CA 2.460 64.815 62.300 0.093 0.000 1.048 138 V CB -0.366 31.520 31.823 0.105 0.000 0.666 138 V HN 0.412 nan 8.190 nan 0.000 0.456 139 M N 0.429 120.063 119.600 0.057 0.000 2.086 139 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 139 M C 1.923 178.232 176.300 0.016 0.000 1.067 139 M CA 2.590 57.895 55.300 0.007 0.000 1.116 139 M CB -0.426 32.154 32.600 -0.034 0.000 1.348 139 M HN 0.356 nan 8.290 nan 0.000 0.407 140 D N 0.533 120.970 120.400 0.062 0.000 2.149 140 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 140 D C 0.552 176.887 176.300 0.058 0.000 0.990 140 D CA 0.984 55.025 54.000 0.069 0.000 0.839 140 D CB -0.200 40.649 40.800 0.081 0.000 0.948 140 D HN 0.232 nan 8.370 nan 0.000 0.460 141 R N 0.082 120.612 120.500 0.050 0.000 2.891 141 R HA 0.429 4.769 4.340 -0.000 0.000 0.248 141 R C 0.852 177.166 176.300 0.023 0.000 1.439 141 R CA 0.061 56.182 56.100 0.035 0.000 1.288 141 R CB 0.125 30.449 30.300 0.041 0.000 1.212 141 R HN 0.231 nan 8.270 nan 0.000 0.605 142 G N 0.728 109.532 108.800 0.006 0.000 3.254 142 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 142 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 142 G C -0.553 174.300 174.900 -0.079 0.000 0.964 142 G CA -0.630 44.455 45.100 -0.026 0.000 0.823 142 G HN 0.450 nan 8.290 nan 0.000 0.579 143 Y N 2.426 122.611 120.300 -0.190 0.000 2.316 143 Y HA 0.682 5.232 4.550 -0.000 0.000 0.331 143 Y C -0.020 175.777 175.900 -0.170 0.000 1.083 143 Y CA -0.265 57.654 58.100 -0.302 0.000 1.206 143 Y CB 1.591 39.833 38.460 -0.364 0.000 1.195 143 Y HN 0.217 nan 8.280 nan 0.000 0.497 144 S N 5.362 120.378 115.700 -1.139 0.000 2.572 144 S HA 0.144 4.614 4.470 -0.000 0.000 0.274 144 S C -0.110 173.986 174.600 -0.839 0.000 1.150 144 S CA -0.716 57.007 58.200 -0.795 0.000 0.944 144 S CB 0.397 63.404 63.200 -0.322 0.000 1.071 144 S HN 0.762 nan 8.310 nan 0.000 0.479 145 Y N 3.434 123.362 120.300 -0.620 0.000 2.403 145 Y HA -0.001 4.549 4.550 -0.000 0.000 0.291 145 Y C 1.195 177.083 175.900 -0.021 0.000 1.143 145 Y CA 1.880 59.873 58.100 -0.178 0.000 1.257 145 Y CB 0.251 38.697 38.460 -0.024 0.000 0.984 145 Y HN 0.694 nan 8.280 nan 0.000 0.550 146 D N 0.457 120.839 120.400 -0.029 0.000 2.342 146 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 146 D C 0.248 176.559 176.300 0.018 0.000 1.101 146 D CA 0.108 54.100 54.000 -0.014 0.000 0.837 146 D CB 0.059 40.876 40.800 0.028 0.000 0.938 146 D HN 0.288 nan 8.370 nan 0.000 0.508 147 L N 1.371 122.622 121.223 0.047 0.000 2.506 147 L HA 0.017 4.357 4.340 -0.000 0.000 0.281 147 L C 1.047 178.105 176.870 0.314 0.000 1.228 147 L CA 0.508 55.423 54.840 0.126 0.000 0.850 147 L CB 0.523 42.618 42.059 0.059 0.000 1.110 147 L HN -0.165 nan 8.230 nan 0.000 0.496 148 E N 1.020 121.360 120.200 0.234 0.000 2.343 148 E HA 0.068 4.418 4.350 -0.000 0.000 0.269 148 E C 0.995 177.775 176.600 0.300 0.000 1.047 148 E CA -0.566 55.988 56.400 0.257 0.000 0.874 148 E CB 1.744 31.509 29.700 0.107 0.000 1.033 148 E HN 0.379 nan 8.360 nan 0.000 0.409 149 V N 3.039 123.105 119.914 0.254 0.000 2.236 149 V HA -0.391 3.729 4.120 -0.000 0.000 0.255 149 V C 2.525 178.494 176.094 -0.208 0.000 1.068 149 V CA 2.824 65.214 62.300 0.150 0.000 1.044 149 V CB -1.057 30.699 31.823 -0.113 0.000 0.653 149 V HN 0.948 nan 8.190 nan 0.000 0.448 150 E N -1.092 118.943 120.200 -0.275 0.000 2.338 150 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 150 E C 1.932 178.496 176.600 -0.061 0.000 1.007 150 E CA 1.397 57.619 56.400 -0.296 0.000 0.849 150 E CB -0.481 29.111 29.700 -0.180 0.000 0.774 150 E HN 0.828 nan 8.360 nan 0.000 0.506 151 Q N -0.852 118.960 119.800 0.020 0.000 2.062 151 Q HA 0.155 4.495 4.340 -0.000 0.000 0.196 151 Q C 2.742 178.814 176.000 0.120 0.000 0.967 151 Q CA 0.929 56.769 55.803 0.062 0.000 0.832 151 Q CB -0.049 28.724 28.738 0.058 0.000 0.899 151 Q HN 0.564 nan 8.270 nan 0.000 0.442 152 A N 0.573 123.497 122.820 0.173 0.000 1.940 152 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 152 A C 1.754 179.557 177.584 0.366 0.000 1.176 152 A CA 1.315 53.487 52.037 0.226 0.000 0.631 152 A CB -0.776 18.208 19.000 -0.027 0.000 0.814 152 A HN 0.328 nan 8.150 nan 0.000 0.446 153 Y N 0.612 120.972 120.300 0.101 0.000 2.128 153 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 153 Y C 2.225 178.188 175.900 0.104 0.000 1.154 153 Y CA 1.238 59.393 58.100 0.092 0.000 1.149 153 Y CB -1.087 37.430 38.460 0.096 0.000 0.976 153 Y HN 0.378 nan 8.280 nan 0.000 0.505 154 D N -0.513 120.044 120.400 0.262 0.000 2.097 154 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 154 D C 2.223 178.637 176.300 0.190 0.000 0.989 154 D CA 0.909 55.015 54.000 0.176 0.000 0.827 154 D CB -0.643 40.207 40.800 0.083 0.000 0.966 154 D HN 0.150 nan 8.370 nan 0.000 0.456 155 L N 1.007 122.332 121.223 0.170 0.000 1.944 155 L HA -0.198 4.142 4.340 -0.000 0.000 0.218 155 L C 2.133 179.119 176.870 0.193 0.000 1.075 155 L CA 2.277 57.206 54.840 0.148 0.000 0.767 155 L CB -1.133 40.969 42.059 0.072 0.000 0.890 155 L HN 0.047 nan 8.230 nan 0.000 0.434 156 A N -0.487 122.495 122.820 0.270 0.000 1.884 156 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 156 A C 2.562 180.243 177.584 0.161 0.000 1.197 156 A CA 2.446 54.629 52.037 0.243 0.000 0.637 156 A CB -0.894 18.221 19.000 0.193 0.000 0.827 156 A HN 0.559 nan 8.150 nan 0.000 0.450 157 R N -0.773 119.826 120.500 0.164 0.000 2.127 157 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 157 R C 2.432 178.843 176.300 0.185 0.000 1.134 157 R CA 1.764 57.961 56.100 0.162 0.000 0.975 157 R CB -0.213 30.197 30.300 0.184 0.000 0.865 157 R HN 0.610 nan 8.270 nan 0.000 0.447 158 R N -0.200 120.442 120.500 0.238 0.000 2.057 158 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 158 R C 2.162 178.549 176.300 0.144 0.000 1.136 158 R CA 1.356 57.594 56.100 0.229 0.000 0.952 158 R CB -0.323 30.195 30.300 0.364 0.000 0.848 158 R HN 0.248 nan 8.270 nan 0.000 0.430 159 A N 1.720 124.622 122.820 0.138 0.000 1.869 159 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 159 A C 2.080 179.713 177.584 0.083 0.000 1.203 159 A CA 1.788 53.887 52.037 0.103 0.000 0.638 159 A CB -0.736 18.314 19.000 0.084 0.000 0.831 159 A HN 0.337 nan 8.150 nan 0.000 0.450 160 I N -1.514 119.104 120.570 0.079 0.000 2.208 160 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 160 I C 2.408 178.549 176.117 0.041 0.000 1.097 160 I CA 1.807 63.141 61.300 0.057 0.000 1.363 160 I CB -1.700 36.335 38.000 0.058 0.000 1.051 160 I HN 0.602 nan 8.210 nan 0.000 0.413 161 Y N 2.201 122.454 120.300 -0.078 0.000 2.145 161 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 161 Y C 2.726 178.561 175.900 -0.110 0.000 1.145 161 Y CA 1.777 59.786 58.100 -0.153 0.000 1.148 161 Y CB -0.279 37.942 38.460 -0.397 0.000 0.981 161 Y HN 0.128 nan 8.280 nan 0.000 0.507 162 Q N 0.405 120.147 119.800 -0.096 0.000 2.135 162 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 162 Q C 2.496 178.446 176.000 -0.083 0.000 0.981 162 Q CA 1.524 57.269 55.803 -0.096 0.000 0.856 162 Q CB -0.901 27.867 28.738 0.051 0.000 0.902 162 Q HN 0.664 nan 8.270 nan 0.000 0.425 163 A N 0.672 123.476 122.820 -0.025 0.000 1.873 163 A HA -0.153 4.166 4.320 -0.000 0.000 0.215 163 A C 2.303 179.847 177.584 -0.066 0.000 1.186 163 A CA 2.281 54.338 52.037 0.034 0.000 0.616 163 A CB -1.079 17.993 19.000 0.120 0.000 0.823 163 A HN 0.544 nan 8.150 nan 0.000 0.442 164 T N -3.542 110.943 114.554 -0.114 0.000 2.869 164 T HA -0.252 4.098 4.350 -0.000 0.000 0.270 164 T C 1.686 176.279 174.700 -0.178 0.000 1.082 164 T CA 1.747 63.763 62.100 -0.140 0.000 1.123 164 T CB -0.511 68.257 68.868 -0.167 0.000 0.856 164 T HN 0.440 nan 8.240 nan 0.000 0.499 165 Y N 2.229 122.289 120.300 -0.399 0.000 2.130 165 Y HA 0.148 4.698 4.550 -0.000 0.000 0.287 165 Y C 2.638 178.340 175.900 -0.330 0.000 1.124 165 Y CA 0.990 58.861 58.100 -0.382 0.000 1.118 165 Y CB -0.136 38.081 38.460 -0.405 0.000 0.994 165 Y HN -0.007 nan 8.280 nan 0.000 0.497 166 R N 0.338 120.560 120.500 -0.463 0.000 2.080 166 R HA -0.019 4.320 4.340 -0.000 0.000 0.222 166 R C 0.003 176.023 176.300 -0.467 0.000 1.107 166 R CA 0.896 56.577 56.100 -0.699 0.000 0.980 166 R CB -1.143 28.377 30.300 -1.300 0.000 0.879 166 R HN 0.310 nan 8.270 nan 0.000 0.439 167 D N 0.366 120.610 120.400 -0.259 0.000 2.343 167 D HA 0.162 4.802 4.640 -0.000 0.000 0.255 167 D C 0.688 176.949 176.300 -0.065 0.000 1.187 167 D CA 0.086 54.125 54.000 0.065 0.000 0.875 167 D CB 1.399 42.365 40.800 0.277 0.000 1.136 167 D HN 0.124 nan 8.370 nan 0.000 0.469 168 A N 3.692 126.433 122.820 -0.131 0.000 2.119 168 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 168 A C 1.042 178.324 177.584 -0.504 0.000 1.153 168 A CA 0.858 52.680 52.037 -0.358 0.000 0.692 168 A CB -0.496 18.210 19.000 -0.490 0.000 0.799 168 A HN 0.724 nan 8.150 nan 0.000 0.458 169 Y N -0.158 120.137 120.300 -0.008 0.000 2.468 169 Y HA 0.299 4.848 4.550 -0.000 0.000 0.268 169 Y C 0.525 176.418 175.900 -0.012 0.000 1.177 169 Y CA -0.008 58.086 58.100 -0.010 0.000 1.265 169 Y CB 0.288 38.750 38.460 0.004 0.000 1.103 169 Y HN 0.095 nan 8.280 nan 0.000 0.522 170 S N -0.185 115.540 115.700 0.042 0.000 2.500 170 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 170 S C 0.237 174.817 174.600 -0.033 0.000 1.092 170 S CA -0.317 57.897 58.200 0.024 0.000 1.030 170 S CB 1.795 65.021 63.200 0.044 0.000 1.031 170 S HN 0.497 nan 8.310 nan 0.000 0.483 171 G N 0.495 109.279 108.800 -0.027 0.000 2.336 171 G HA2 0.586 4.546 3.960 -0.000 0.000 0.286 171 G HA3 0.586 4.546 3.960 -0.000 0.000 0.286 171 G C 0.035 174.923 174.900 -0.020 0.000 1.269 171 G CA 0.374 45.450 45.100 -0.041 0.000 0.873 171 G HN 1.562 nan 8.290 nan 0.000 0.494 172 G N -0.545 108.243 108.800 -0.019 0.000 2.650 172 G HA2 0.393 4.353 3.960 -0.000 0.000 0.264 172 G HA3 0.393 4.353 3.960 -0.000 0.000 0.264 172 G C 0.623 175.535 174.900 0.019 0.000 1.263 172 G CA 1.562 46.659 45.100 -0.005 0.000 0.960 172 G HN 2.499 nan 8.290 nan 0.000 0.548 173 A N -0.963 121.873 122.820 0.026 0.000 2.322 173 A HA 0.824 5.144 4.320 -0.000 0.000 0.327 173 A C -0.425 177.189 177.584 0.050 0.000 1.134 173 A CA 0.198 52.261 52.037 0.043 0.000 0.831 173 A CB 2.093 21.116 19.000 0.038 0.000 1.288 173 A HN 1.706 nan 8.150 nan 0.000 0.472 174 V N 2.820 122.772 119.914 0.065 0.000 2.357 174 V HA 0.260 4.380 4.120 -0.000 0.000 0.284 174 V C -0.233 175.900 176.094 0.065 0.000 1.018 174 V CA -0.837 61.504 62.300 0.067 0.000 0.841 174 V CB 1.157 33.033 31.823 0.088 0.000 0.991 174 V HN 0.857 nan 8.190 nan 0.000 0.437 175 N N 3.589 122.331 118.700 0.071 0.000 2.498 175 N HA 0.584 5.324 4.740 -0.000 0.000 0.287 175 N C -1.171 174.409 175.510 0.117 0.000 1.097 175 N CA -0.441 52.673 53.050 0.107 0.000 0.973 175 N CB 2.269 40.852 38.487 0.160 0.000 1.153 175 N HN 0.405 nan 8.380 nan 0.000 0.472 176 L N 3.155 124.439 121.223 0.102 0.000 2.464 176 L HA 0.487 4.827 4.340 -0.000 0.000 0.266 176 L C -1.840 175.034 176.870 0.007 0.000 0.965 176 L CA -0.574 54.294 54.840 0.047 0.000 0.833 176 L CB 1.131 43.138 42.059 -0.087 0.000 1.296 176 L HN 0.395 nan 8.230 nan 0.000 0.405 177 Y N 3.218 123.435 120.300 -0.139 0.000 2.536 177 Y HA 0.634 5.184 4.550 -0.000 0.000 0.347 177 Y C -0.574 175.317 175.900 -0.015 0.000 1.000 177 Y CA -0.697 57.367 58.100 -0.061 0.000 1.051 177 Y CB 1.782 40.180 38.460 -0.103 0.000 1.259 177 Y HN 0.581 nan 8.280 nan 0.000 0.468 178 H N 1.329 120.487 119.070 0.146 0.000 2.609 178 H HA 0.593 5.149 4.556 -0.000 0.000 0.344 178 H C -1.783 173.750 175.328 0.341 0.000 1.040 178 H CA -1.034 55.134 56.048 0.201 0.000 1.216 178 H CB 1.471 31.360 29.762 0.212 0.000 1.529 178 H HN 0.441 nan 8.280 nan 0.000 0.519 179 V N 7.567 127.948 119.914 0.779 0.000 2.318 179 V HA 0.413 4.533 4.120 -0.000 0.000 0.271 179 V C 0.536 177.070 176.094 0.734 0.000 1.030 179 V CA -0.513 62.176 62.300 0.648 0.000 0.844 179 V CB 0.390 32.507 31.823 0.491 0.000 1.015 179 V HN 0.606 nan 8.190 nan 0.000 0.460 180 R N 2.524 123.305 120.500 0.468 0.000 2.720 180 R HA 0.354 4.693 4.340 -0.000 0.000 0.272 180 R C 1.154 177.480 176.300 0.043 0.000 0.991 180 R CA -0.726 55.549 56.100 0.292 0.000 1.010 180 R CB 1.829 32.108 30.300 -0.035 0.000 1.141 180 R HN 0.742 nan 8.270 nan 0.000 0.494 181 E N 1.257 121.009 120.200 -0.747 0.000 2.164 181 E HA -0.311 4.039 4.350 -0.000 0.000 0.206 181 E C 0.708 177.052 176.600 -0.427 0.000 1.032 181 E CA 2.410 58.109 56.400 -1.168 0.000 0.832 181 E CB 0.191 28.973 29.700 -1.530 0.000 0.742 181 E HN 0.576 nan 8.360 nan 0.000 0.460 182 D N -0.868 119.365 120.400 -0.278 0.000 2.084 182 D HA 0.008 4.648 4.640 -0.000 0.000 0.199 182 D C 1.116 177.371 176.300 -0.074 0.000 0.981 182 D CA 1.432 55.336 54.000 -0.160 0.000 0.841 182 D CB -0.450 40.262 40.800 -0.148 0.000 0.997 182 D HN 0.277 nan 8.370 nan 0.000 0.454 183 G N -1.317 107.453 108.800 -0.050 0.000 2.619 183 G HA2 0.446 4.406 3.960 -0.000 0.000 0.305 183 G HA3 0.446 4.406 3.960 -0.000 0.000 0.305 183 G C -1.457 173.484 174.900 0.069 0.000 1.330 183 G CA -0.810 44.270 45.100 -0.034 0.000 0.789 183 G HN 0.214 nan 8.290 nan 0.000 0.487 184 W N -0.940 120.452 121.300 0.153 0.000 2.448 184 W HA 0.781 5.441 4.660 -0.000 0.000 0.339 184 W C -0.425 176.167 176.519 0.122 0.000 1.124 184 W CA -0.970 56.484 57.345 0.181 0.000 1.262 184 W CB 0.421 30.023 29.460 0.237 0.000 1.251 184 W HN 0.743 nan 8.180 nan 0.000 0.597 185 I N 2.272 123.147 120.570 0.509 0.000 2.608 185 I HA 0.531 4.700 4.170 -0.000 0.000 0.295 185 I C -0.004 176.254 176.117 0.234 0.000 1.049 185 I CA -1.922 59.558 61.300 0.300 0.000 1.063 185 I CB 1.899 39.965 38.000 0.110 0.000 1.248 185 I HN 0.659 nan 8.210 nan 0.000 0.424 186 R N 4.528 125.059 120.500 0.052 0.000 2.608 186 R HA 0.458 4.798 4.340 -0.000 0.000 0.277 186 R C 0.504 176.645 176.300 -0.266 0.000 1.341 186 R CA -0.080 55.746 56.100 -0.457 0.000 1.199 186 R CB 0.371 30.426 30.300 -0.409 0.000 1.156 186 R HN 0.794 nan 8.270 nan 0.000 0.558 187 V N 2.049 121.820 119.914 -0.238 0.000 2.223 187 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 187 V C 1.123 177.158 176.094 -0.099 0.000 1.045 187 V CA 2.224 64.435 62.300 -0.148 0.000 1.004 187 V CB -0.470 31.132 31.823 -0.368 0.000 0.641 187 V HN 0.884 nan 8.190 nan 0.000 0.457 188 S N -2.317 113.309 115.700 -0.122 0.000 2.720 188 S HA 0.709 5.178 4.470 -0.000 0.000 0.287 188 S C -0.897 173.680 174.600 -0.037 0.000 1.168 188 S CA -0.320 57.853 58.200 -0.045 0.000 0.832 188 S CB 2.477 65.682 63.200 0.009 0.000 1.166 188 S HN 0.316 nan 8.310 nan 0.000 0.493 189 S N 1.033 116.735 115.700 0.003 0.000 2.382 189 S HA 0.399 4.869 4.470 -0.000 0.000 0.228 189 S C -2.259 172.363 174.600 0.037 0.000 0.996 189 S CA -0.770 57.444 58.200 0.023 0.000 1.094 189 S CB 0.324 63.536 63.200 0.020 0.000 1.209 189 S HN 0.766 nan 8.310 nan 0.000 0.420 190 D N 1.716 122.146 120.400 0.050 0.000 2.498 190 D HA 0.342 4.982 4.640 -0.000 0.000 0.247 190 D C -0.119 176.221 176.300 0.067 0.000 1.070 190 D CA -0.812 53.222 54.000 0.058 0.000 0.842 190 D CB 0.716 41.556 40.800 0.067 0.000 1.361 190 D HN 0.244 nan 8.370 nan 0.000 0.484 191 N N 1.114 119.851 118.700 0.061 0.000 2.344 191 N HA -0.053 4.687 4.740 -0.000 0.000 0.236 191 N C 0.753 176.320 175.510 0.096 0.000 1.279 191 N CA 0.014 53.102 53.050 0.064 0.000 0.882 191 N CB 1.282 39.800 38.487 0.053 0.000 1.110 191 N HN 0.214 nan 8.380 nan 0.000 0.436 192 V N 2.271 122.248 119.914 0.105 0.000 2.788 192 V HA -0.100 4.020 4.120 -0.000 0.000 0.251 192 V C 2.135 178.350 176.094 0.202 0.000 1.068 192 V CA 1.672 64.082 62.300 0.183 0.000 1.090 192 V CB -0.783 31.115 31.823 0.124 0.000 0.710 192 V HN 0.794 nan 8.190 nan 0.000 0.467 193 A N 0.489 123.379 122.820 0.117 0.000 1.865 193 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 193 A C 1.984 179.653 177.584 0.142 0.000 1.191 193 A CA 2.209 54.306 52.037 0.100 0.000 0.623 193 A CB -0.638 18.394 19.000 0.054 0.000 0.826 193 A HN 0.547 nan 8.150 nan 0.000 0.444 194 D N 0.254 120.719 120.400 0.109 0.000 2.077 194 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 194 D C 1.920 178.279 176.300 0.098 0.000 0.989 194 D CA 1.370 55.426 54.000 0.093 0.000 0.831 194 D CB -0.768 40.072 40.800 0.068 0.000 0.979 194 D HN 0.415 nan 8.370 nan 0.000 0.449 195 L N 0.609 121.885 121.223 0.088 0.000 2.211 195 L HA -0.242 4.097 4.340 -0.000 0.000 0.216 195 L C 2.492 179.294 176.870 -0.114 0.000 1.092 195 L CA 1.183 56.028 54.840 0.009 0.000 0.767 195 L CB -0.584 41.437 42.059 -0.063 0.000 0.894 195 L HN 0.279 nan 8.230 nan 0.000 0.437 196 H N 1.086 120.121 119.070 -0.058 0.000 2.343 196 H HA -0.045 4.511 4.556 -0.000 0.000 0.303 196 H C 0.837 176.173 175.328 0.014 0.000 1.068 196 H CA 0.921 56.965 56.048 -0.006 0.000 1.359 196 H CB 0.288 30.149 29.762 0.165 0.000 1.402 196 H HN 0.415 nan 8.280 nan 0.000 0.515 197 E N 1.113 121.369 120.200 0.093 0.000 2.773 197 E HA 0.017 4.367 4.350 -0.000 0.000 0.302 197 E C 0.832 177.416 176.600 -0.027 0.000 1.574 197 E CA -0.061 56.352 56.400 0.020 0.000 1.775 197 E CB 0.439 30.199 29.700 0.101 0.000 1.413 197 E HN 0.437 nan 8.360 nan 0.000 0.471 198 K N -0.807 119.548 120.400 -0.075 0.000 3.130 198 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 198 K C 0.742 177.247 176.600 -0.158 0.000 1.981 198 K CA -0.154 56.080 56.287 -0.089 0.000 1.473 198 K CB -0.115 32.355 32.500 -0.050 0.000 2.283 198 K HN 0.051 nan 8.250 nan 0.000 0.609 199 Y N 1.098 121.223 120.300 -0.292 0.000 2.497 199 Y HA 0.047 4.597 4.550 -0.000 0.000 0.292 199 Y C 2.198 177.956 175.900 -0.237 0.000 1.137 199 Y CA 1.545 59.472 58.100 -0.288 0.000 1.285 199 Y CB 0.555 38.750 38.460 -0.442 0.000 0.991 199 Y HN 0.158 nan 8.280 nan 0.000 0.556 200 S N -1.904 113.705 115.700 -0.151 0.000 2.617 200 S HA 0.261 4.731 4.470 -0.000 0.000 0.278 200 S C 1.023 175.531 174.600 -0.152 0.000 1.082 200 S CA 0.208 58.310 58.200 -0.163 0.000 1.228 200 S CB -0.583 62.485 63.200 -0.220 0.000 1.130 200 S HN 0.313 nan 8.310 nan 0.000 0.621 201 G N 0.000 108.703 108.800 -0.162 0.000 5.446 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925