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 3n99_1_i DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.791 174.900 -0.181 0.000 0.946 -1 G CA 0.000 44.988 45.100 -0.187 0.000 0.502 0 H N 0.685 119.749 119.070 -0.011 0.000 3.195 0 H HA 0.084 4.640 4.556 0.000 0.000 0.302 0 H C 0.314 175.664 175.328 0.037 0.000 0.950 0 H CA 0.053 56.107 56.048 0.011 0.000 1.398 0 H CB 0.636 30.412 29.762 0.023 0.000 1.377 0 H HN 0.246 nan 8.280 nan 0.000 0.572 1 M N 3.058 122.772 119.600 0.191 0.000 2.228 1 M HA 0.170 4.650 4.480 0.000 0.000 0.326 1 M C 0.956 177.370 176.300 0.190 0.000 1.122 1 M CA -0.006 55.409 55.300 0.193 0.000 1.161 1 M CB 0.794 33.517 32.600 0.206 0.000 1.437 1 M HN 0.541 nan 8.290 nan 0.000 0.465 2 R N 1.277 121.871 120.500 0.156 0.000 2.347 2 R HA 0.247 4.587 4.340 0.000 0.000 0.304 2 R C -0.120 176.227 176.300 0.077 0.000 1.072 2 R CA 0.066 56.227 56.100 0.101 0.000 0.980 2 R CB 0.519 30.861 30.300 0.070 0.000 0.986 2 R HN 0.757 nan 8.270 nan 0.000 0.448 3 T N -1.096 113.483 114.554 0.042 0.000 2.887 3 T HA 0.162 4.512 4.350 0.000 0.000 0.292 3 T C 0.454 175.149 174.700 -0.008 0.000 1.087 3 T CA -1.105 60.998 62.100 0.005 0.000 1.009 3 T CB 1.401 70.253 68.868 -0.027 0.000 1.203 3 T HN 0.581 nan 8.240 nan 0.000 0.518 4 N N 0.568 119.252 118.700 -0.027 0.000 2.375 4 N HA 0.001 4.741 4.740 0.000 0.000 0.220 4 N C 1.159 176.664 175.510 -0.008 0.000 1.170 4 N CA -0.355 52.687 53.050 -0.014 0.000 0.833 4 N CB -0.243 38.232 38.487 -0.020 0.000 1.069 4 N HN 0.931 nan 8.380 nan 0.000 0.479 5 K N -0.080 120.312 120.400 -0.012 0.000 2.211 5 K HA -0.155 4.165 4.320 0.000 0.000 0.204 5 K C 0.182 176.861 176.600 0.131 0.000 1.047 5 K CA 1.401 57.696 56.287 0.013 0.000 0.935 5 K CB -0.044 32.452 32.500 -0.006 0.000 0.728 5 K HN -0.083 nan 8.250 nan 0.000 0.452 6 D N 1.049 121.509 120.400 0.100 0.000 2.312 6 D HA -0.044 4.596 4.640 0.000 0.000 0.211 6 D C 1.409 177.765 176.300 0.093 0.000 0.964 6 D CA 0.757 54.822 54.000 0.108 0.000 0.877 6 D CB 0.082 40.921 40.800 0.064 0.000 0.924 6 D HN 0.354 nan 8.370 nan 0.000 0.515 7 R N -0.253 120.290 120.500 0.072 0.000 2.310 7 R HA 0.209 4.549 4.340 0.000 0.000 0.202 7 R C 0.546 176.894 176.300 0.080 0.000 0.933 7 R CA -0.071 56.065 56.100 0.061 0.000 1.054 7 R CB 0.301 30.621 30.300 0.033 0.000 0.985 7 R HN 0.099 nan 8.270 nan 0.000 0.489 8 L N 1.023 122.321 121.223 0.125 0.000 2.417 8 L HA 0.182 4.522 4.340 0.000 0.000 0.268 8 L C 0.086 177.090 176.870 0.224 0.000 1.158 8 L CA -0.541 54.389 54.840 0.151 0.000 0.819 8 L CB 0.997 43.129 42.059 0.121 0.000 1.112 8 L HN -0.181 nan 8.230 nan 0.000 0.458 9 V N 2.906 122.929 119.914 0.182 0.000 2.439 9 V HA 0.334 4.454 4.120 0.000 0.000 0.282 9 V C 0.197 176.424 176.094 0.220 0.000 1.039 9 V CA -0.525 61.866 62.300 0.151 0.000 0.913 9 V CB 1.369 33.246 31.823 0.090 0.000 0.983 9 V HN 0.652 nan 8.190 nan 0.000 0.460 10 R N 4.356 124.932 120.500 0.127 0.000 2.295 10 R HA 0.750 5.090 4.340 0.000 0.000 0.324 10 R C -1.143 175.176 176.300 0.030 0.000 0.968 10 R CA -0.366 55.772 56.100 0.063 0.000 0.837 10 R CB 1.106 31.273 30.300 -0.222 0.000 1.133 10 R HN 0.793 nan 8.270 nan 0.000 0.450 11 I N 2.363 122.968 120.570 0.059 0.000 2.894 11 I HA 0.283 4.453 4.170 0.000 0.000 0.302 11 I C -0.738 175.403 176.117 0.040 0.000 1.188 11 I CA -0.702 60.623 61.300 0.041 0.000 1.014 11 I CB 2.460 40.490 38.000 0.051 0.000 1.242 11 I HN 0.795 nan 8.210 nan 0.000 0.430 12 S N 5.768 121.483 115.700 0.026 0.000 2.455 12 S HA 0.467 4.937 4.470 0.000 0.000 0.278 12 S C -0.677 173.942 174.600 0.033 0.000 1.216 12 S CA -0.532 57.684 58.200 0.026 0.000 1.055 12 S CB 0.778 63.988 63.200 0.016 0.000 0.939 12 S HN 0.354 nan 8.310 nan 0.000 0.494 13 V N 5.145 125.083 119.914 0.041 0.000 2.384 13 V HA 0.491 4.611 4.120 0.000 0.000 0.287 13 V C 0.201 176.318 176.094 0.038 0.000 1.020 13 V CA -0.657 61.668 62.300 0.041 0.000 0.850 13 V CB 1.380 33.234 31.823 0.052 0.000 0.987 13 V HN 0.945 nan 8.190 nan 0.000 0.436 14 V N 2.959 122.892 119.914 0.031 0.000 2.850 14 V HA 1.131 5.251 4.120 0.000 0.000 0.315 14 V C 0.310 176.420 176.094 0.027 0.000 1.064 14 V CA 0.086 62.403 62.300 0.027 0.000 0.979 14 V CB 1.419 33.254 31.823 0.019 0.000 1.039 14 V HN 0.958 nan 8.190 nan 0.000 0.452 15 G N 2.075 110.889 108.800 0.023 0.000 2.650 15 G HA2 0.727 4.688 3.960 0.000 0.000 0.310 15 G HA3 0.727 4.688 3.960 0.000 0.000 0.310 15 G C -1.343 173.562 174.900 0.008 0.000 1.270 15 G CA -0.135 44.976 45.100 0.017 0.000 0.810 15 G HN 1.260 nan 8.290 nan 0.000 0.493 16 E N -1.310 118.887 120.200 -0.005 0.000 2.413 16 E HA 0.551 4.901 4.350 0.000 0.000 0.277 16 E C -1.113 175.465 176.600 -0.037 0.000 0.958 16 E CA -1.019 55.371 56.400 -0.016 0.000 0.779 16 E CB 1.989 31.679 29.700 -0.017 0.000 1.278 16 E HN 0.420 nan 8.360 nan 0.000 0.456 17 I N 1.694 122.238 120.570 -0.042 0.000 2.598 17 I HA 0.180 4.350 4.170 0.000 0.000 0.284 17 I C 0.477 176.538 176.117 -0.093 0.000 1.140 17 I CA -0.039 61.221 61.300 -0.067 0.000 1.420 17 I CB 0.642 38.606 38.000 -0.061 0.000 1.387 17 I HN 0.618 nan 8.210 nan 0.000 0.553 18 A N 9.783 132.505 122.820 -0.163 0.000 2.371 18 A HA 0.550 4.870 4.320 0.000 0.000 0.257 18 A C -2.210 175.307 177.584 -0.112 0.000 1.089 18 A CA -1.278 50.651 52.037 -0.181 0.000 0.794 18 A CB -0.090 18.645 19.000 -0.442 0.000 1.029 18 A HN 0.472 nan 8.150 nan 0.000 0.488 19 P HA 0.316 nan 4.420 nan 0.000 0.274 19 P C -0.181 177.113 177.300 -0.011 0.000 1.246 19 P CA -0.107 62.977 63.100 -0.027 0.000 0.795 19 P CB 0.662 32.357 31.700 -0.008 0.000 1.006 20 A N 2.329 125.145 122.820 -0.008 0.000 2.540 20 A HA 0.111 4.431 4.320 0.000 0.000 0.239 20 A C 0.300 177.894 177.584 0.017 0.000 1.061 20 A CA 0.482 52.524 52.037 0.007 0.000 0.758 20 A CB -0.618 18.383 19.000 0.002 0.000 0.991 20 A HN 0.442 nan 8.150 nan 0.000 0.502 21 K N 1.583 122.000 120.400 0.028 0.000 2.316 21 K HA 0.722 5.042 4.320 0.000 0.000 0.251 21 K C -1.061 175.531 176.600 -0.013 0.000 0.934 21 K CA -0.195 56.099 56.287 0.011 0.000 0.802 21 K CB 2.064 34.577 32.500 0.022 0.000 1.171 21 K HN 0.789 nan 8.250 nan 0.000 0.426 22 M N 2.057 121.643 119.600 -0.023 0.000 2.284 22 M HA 0.326 4.806 4.480 0.000 0.000 0.281 22 M C 0.187 176.467 176.300 -0.034 0.000 1.083 22 M CA -0.497 54.784 55.300 -0.032 0.000 0.965 22 M CB 2.437 35.019 32.600 -0.031 0.000 1.717 22 M HN 0.459 nan 8.290 nan 0.000 0.479 23 R N 0.208 120.685 120.500 -0.037 0.000 2.280 23 R HA 0.235 4.575 4.340 0.000 0.000 0.195 23 R C 0.350 176.639 176.300 -0.018 0.000 0.935 23 R CA 0.233 56.316 56.100 -0.029 0.000 1.033 23 R CB 0.714 30.993 30.300 -0.035 0.000 0.964 23 R HN 0.600 nan 8.270 nan 0.000 0.489 24 S N -0.914 114.775 115.700 -0.019 0.000 2.550 24 S HA 0.298 4.768 4.470 0.000 0.000 0.270 24 S C -2.249 172.312 174.600 -0.067 0.000 1.145 24 S CA -1.538 56.652 58.200 -0.016 0.000 0.852 24 S CB 1.762 64.990 63.200 0.048 0.000 1.119 24 S HN -0.173 nan 8.310 nan 0.000 0.465 25 P HA 0.026 nan 4.420 nan 0.000 0.220 25 P C -0.329 176.812 177.300 -0.265 0.000 1.148 25 P CA 1.037 63.967 63.100 -0.284 0.000 0.803 25 P CB -0.167 31.239 31.700 -0.490 0.000 0.782 26 Y N 0.025 120.328 120.300 0.006 0.000 2.310 26 Y HA 0.333 4.883 4.550 0.000 0.000 0.326 26 Y C 1.079 176.983 175.900 0.007 0.000 1.151 26 Y CA -0.667 57.438 58.100 0.009 0.000 1.195 26 Y CB 0.786 39.251 38.460 0.010 0.000 1.210 26 Y HN -0.234 nan 8.280 nan 0.000 0.483 27 S N 1.857 117.673 115.700 0.194 0.000 2.489 27 S HA 0.557 5.027 4.470 0.000 0.000 0.291 27 S C -0.722 173.940 174.600 0.103 0.000 1.151 27 S CA -0.867 57.402 58.200 0.115 0.000 1.082 27 S CB 1.213 64.468 63.200 0.091 0.000 1.019 27 S HN 0.338 nan 8.310 nan 0.000 0.492 28 V N 3.715 123.670 119.914 0.069 0.000 2.383 28 V HA 0.362 4.482 4.120 0.000 0.000 0.275 28 V C 0.977 177.101 176.094 0.049 0.000 1.036 28 V CA -0.737 61.589 62.300 0.043 0.000 0.889 28 V CB 0.950 32.793 31.823 0.033 0.000 0.985 28 V HN 1.054 nan 8.190 nan 0.000 0.459 29 T N 0.857 115.437 114.554 0.043 0.000 2.754 29 T HA 0.110 4.460 4.350 0.000 0.000 0.286 29 T C 1.446 176.176 174.700 0.050 0.000 0.997 29 T CA 0.283 62.413 62.100 0.050 0.000 0.982 29 T CB 1.035 69.928 68.868 0.043 0.000 1.027 29 T HN 0.841 nan 8.240 nan 0.000 0.529 30 T N -2.133 112.455 114.554 0.057 0.000 3.035 30 T HA 0.018 4.368 4.350 0.000 0.000 0.268 30 T C 1.190 175.913 174.700 0.040 0.000 1.109 30 T CA 0.668 62.801 62.100 0.056 0.000 1.119 30 T CB -0.415 68.490 68.868 0.062 0.000 0.900 30 T HN 0.631 nan 8.240 nan 0.000 0.503 31 E N 1.169 121.388 120.200 0.033 0.000 2.502 31 E HA 0.353 4.703 4.350 0.000 0.000 0.194 31 E C 1.505 178.113 176.600 0.014 0.000 1.062 31 E CA 0.463 56.876 56.400 0.022 0.000 0.867 31 E CB -0.524 29.187 29.700 0.019 0.000 0.888 31 E HN 0.647 nan 8.360 nan 0.000 0.510 32 G N 1.296 110.105 108.800 0.015 0.000 2.198 32 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 32 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 32 G C 0.427 175.317 174.900 -0.016 0.000 1.042 32 G CA 0.664 45.765 45.100 0.002 0.000 0.791 32 G HN 0.391 nan 8.290 nan 0.000 0.502 33 T N -2.940 111.608 114.554 -0.012 0.000 2.952 33 T HA 0.841 5.191 4.350 0.000 0.000 0.286 33 T C 0.255 174.934 174.700 -0.035 0.000 1.024 33 T CA -0.278 61.805 62.100 -0.028 0.000 1.029 33 T CB 2.627 71.490 68.868 -0.008 0.000 1.094 33 T HN 1.619 nan 8.240 nan 0.000 0.515 34 V N -0.750 119.121 119.914 -0.071 0.000 2.715 34 V HA 0.875 4.995 4.120 0.000 0.000 0.310 34 V C -0.661 175.470 176.094 0.062 0.000 1.054 34 V CA -1.313 60.952 62.300 -0.058 0.000 0.928 34 V CB 1.350 32.952 31.823 -0.369 0.000 1.007 34 V HN 1.056 nan 8.190 nan 0.000 0.437 35 R N 1.995 122.592 120.500 0.162 0.000 2.725 35 R HA 0.764 5.104 4.340 0.000 0.000 0.277 35 R C -1.648 174.783 176.300 0.217 0.000 0.987 35 R CA -0.864 55.341 56.100 0.175 0.000 0.901 35 R CB 2.689 33.056 30.300 0.111 0.000 1.207 35 R HN 0.633 nan 8.270 nan 0.000 0.463 36 V N 4.808 124.818 119.914 0.159 0.000 2.318 36 V HA 0.432 4.552 4.120 0.000 0.000 0.271 36 V C 0.066 176.194 176.094 0.057 0.000 1.030 36 V CA -0.271 62.069 62.300 0.067 0.000 0.844 36 V CB 0.280 32.105 31.823 0.004 0.000 1.015 36 V HN 0.592 nan 8.190 nan 0.000 0.460 37 I N 2.902 123.504 120.570 0.053 0.000 2.894 37 I HA 0.732 4.902 4.170 0.000 0.000 0.302 37 I C -2.926 173.216 176.117 0.041 0.000 1.188 37 I CA -2.780 58.553 61.300 0.056 0.000 1.014 37 I CB 2.471 40.517 38.000 0.077 0.000 1.242 37 I HN 0.280 nan 8.210 nan 0.000 0.430 38 P HA 0.283 nan 4.420 nan 0.000 0.269 38 P C -0.261 177.056 177.300 0.029 0.000 1.215 38 P CA -0.181 62.935 63.100 0.027 0.000 0.780 38 P CB 1.216 32.930 31.700 0.025 0.000 0.898 39 V N 0.937 120.862 119.914 0.018 0.000 6.972 39 V HA 0.358 4.478 4.120 0.000 0.000 0.271 39 V C 0.410 176.516 176.094 0.019 0.000 1.690 39 V CA -0.416 61.898 62.300 0.024 0.000 0.593 39 V CB -0.547 31.278 31.823 0.005 0.000 1.625 39 V HN 0.367 nan 8.190 nan 0.000 0.356 40 L N -0.199 121.037 121.223 0.021 0.000 2.397 40 L HA 1.055 5.395 4.340 0.000 0.000 0.266 40 L C 0.406 177.331 176.870 0.092 0.000 1.040 40 L CA 0.223 55.098 54.840 0.060 0.000 0.800 40 L CB 0.044 42.141 42.059 0.062 0.000 1.324 40 L HN 1.153 nan 8.230 nan 0.000 0.469 41 G N -2.010 106.893 108.800 0.171 0.000 2.728 41 G HA2 0.429 4.389 3.960 0.000 0.000 0.294 41 G HA3 0.429 4.389 3.960 0.000 0.000 0.294 41 G C 0.193 175.075 174.900 -0.030 0.000 1.342 41 G CA -0.296 44.868 45.100 0.106 0.000 0.866 41 G HN 2.608 nan 8.290 nan 0.000 0.534 42 G N -1.747 107.000 108.800 -0.088 0.000 2.796 42 G HA2 0.178 4.138 3.960 0.000 0.000 0.226 42 G HA3 0.178 4.138 3.960 0.000 0.000 0.226 42 G C -0.019 174.786 174.900 -0.158 0.000 1.381 42 G CA 0.154 45.190 45.100 -0.108 0.000 0.867 42 G HN 1.769 nan 8.290 nan 0.000 0.552 43 I N 1.136 121.566 120.570 -0.233 0.000 2.322 43 I HA 0.333 4.503 4.170 0.000 0.000 0.292 43 I C 0.733 176.497 176.117 -0.589 0.000 1.060 43 I CA -0.058 61.000 61.300 -0.404 0.000 1.309 43 I CB 1.252 38.926 38.000 -0.543 0.000 1.415 43 I HN 0.417 nan 8.210 nan 0.000 0.492 44 T N 6.253 120.566 114.554 -0.403 0.000 2.738 44 T HA 0.210 4.560 4.350 0.000 0.000 0.298 44 T C 0.697 175.214 174.700 -0.306 0.000 0.962 44 T CA -0.135 61.778 62.100 -0.311 0.000 0.972 44 T CB 0.350 69.098 68.868 -0.201 0.000 0.928 44 T HN 0.321 nan 8.240 nan 0.000 0.474 45 Y N 2.159 122.427 120.300 -0.053 0.000 2.457 45 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 45 Y C 2.070 177.951 175.900 -0.031 0.000 1.125 45 Y CA 0.306 58.386 58.100 -0.033 0.000 1.254 45 Y CB 0.145 38.593 38.460 -0.020 0.000 1.012 45 Y HN 0.600 nan 8.280 nan 0.000 0.555 46 N N -1.221 117.507 118.700 0.047 0.000 2.240 46 N HA 0.138 4.878 4.740 0.000 0.000 0.240 46 N C -1.133 174.297 175.510 -0.132 0.000 1.277 46 N CA 0.173 53.238 53.050 0.024 0.000 0.873 46 N CB 0.027 38.566 38.487 0.087 0.000 1.222 46 N HN -0.039 nan 8.380 nan 0.000 0.507 47 V N 1.277 121.048 119.914 -0.238 0.000 2.531 47 V HA 0.524 4.644 4.120 0.000 0.000 0.301 47 V C -0.440 175.579 176.094 -0.125 0.000 1.034 47 V CA -0.743 61.341 62.300 -0.361 0.000 0.865 47 V CB 1.832 33.228 31.823 -0.711 0.000 0.995 47 V HN 0.392 nan 8.190 nan 0.000 0.424 48 K N 2.583 122.980 120.400 -0.006 0.000 2.509 48 K HA 0.772 5.092 4.320 0.000 0.000 0.266 48 K C -1.020 175.627 176.600 0.078 0.000 0.987 48 K CA -0.933 55.398 56.287 0.072 0.000 0.868 48 K CB 2.305 34.893 32.500 0.147 0.000 1.421 48 K HN 0.311 nan 8.250 nan 0.000 0.444 49 V N 1.389 121.353 119.914 0.082 0.000 2.694 49 V HA 0.259 4.379 4.120 0.000 0.000 0.306 49 V C 1.084 177.183 176.094 0.007 0.000 1.054 49 V CA 2.553 64.868 62.300 0.025 0.000 1.161 49 V CB -0.091 31.720 31.823 -0.020 0.000 0.916 49 V HN 1.124 nan 8.190 nan 0.000 0.490 50 G N 4.442 113.247 108.800 0.010 0.000 2.279 50 G HA2 -0.185 3.775 3.960 0.000 0.000 0.223 50 G HA3 -0.185 3.775 3.960 0.000 0.000 0.223 50 G C 0.053 174.990 174.900 0.063 0.000 1.015 50 G CA 0.165 45.272 45.100 0.012 0.000 0.621 50 G HN 0.744 nan 8.290 nan 0.000 0.506 51 D N 0.768 121.237 120.400 0.116 0.000 2.377 51 D HA 0.499 5.139 4.640 0.000 0.000 0.245 51 D C 0.820 177.243 176.300 0.205 0.000 1.196 51 D CA 0.595 54.717 54.000 0.202 0.000 0.962 51 D CB 1.234 42.239 40.800 0.341 0.000 1.127 51 D HN 0.241 nan 8.370 nan 0.000 0.471 52 S N -0.472 115.366 115.700 0.230 0.000 2.572 52 S HA 0.254 4.724 4.470 0.000 0.000 0.279 52 S C 0.948 175.725 174.600 0.295 0.000 1.341 52 S CA -0.148 58.170 58.200 0.196 0.000 1.043 52 S CB 0.876 64.136 63.200 0.100 0.000 0.887 52 S HN 0.417 nan 8.310 nan 0.000 0.516 53 A N 4.086 127.011 122.820 0.173 0.000 2.167 53 A HA 0.236 4.556 4.320 0.000 0.000 0.214 53 A C 0.085 177.616 177.584 -0.089 0.000 1.151 53 A CA 0.601 52.653 52.037 0.024 0.000 0.735 53 A CB -0.268 18.621 19.000 -0.186 0.000 0.802 53 A HN 0.810 nan 8.150 nan 0.000 0.467 54 Y N -2.341 118.024 120.300 0.108 0.000 2.567 54 Y HA 0.512 5.062 4.550 0.000 0.000 0.333 54 Y C 1.464 177.280 175.900 -0.139 0.000 1.106 54 Y CA -0.111 58.006 58.100 0.028 0.000 1.157 54 Y CB 1.416 39.866 38.460 -0.017 0.000 1.277 54 Y HN 0.237 nan 8.280 nan 0.000 0.490 55 G N -0.639 108.182 108.800 0.034 0.000 2.176 55 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 55 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 55 G C -0.545 174.177 174.900 -0.296 0.000 0.979 55 G CA -0.447 44.546 45.100 -0.178 0.000 0.641 55 G HN 0.554 nan 8.290 nan 0.000 0.530 56 W N 0.251 121.582 121.300 0.053 0.000 2.313 56 W HA 0.667 5.327 4.660 0.000 0.000 0.328 56 W C 0.642 177.185 176.519 0.039 0.000 1.197 56 W CA -0.407 56.961 57.345 0.039 0.000 1.235 56 W CB 1.274 30.750 29.460 0.027 0.000 1.158 56 W HN 0.442 nan 8.180 nan 0.000 0.578 57 A N 2.910 125.910 122.820 0.301 0.000 3.056 57 A HA 0.639 4.959 4.320 0.000 0.000 0.274 57 A C 0.219 177.910 177.584 0.178 0.000 1.661 57 A CA 0.237 52.386 52.037 0.187 0.000 1.363 57 A CB -0.911 18.175 19.000 0.143 0.000 1.139 57 A HN 0.749 nan 8.150 nan 0.000 0.598 58 G N -0.244 108.660 108.800 0.174 0.000 2.559 58 G HA2 0.501 4.461 3.960 0.000 0.000 0.291 58 G HA3 0.501 4.461 3.960 0.000 0.000 0.291 58 G C -2.101 172.861 174.900 0.102 0.000 1.424 58 G CA -0.442 44.730 45.100 0.119 0.000 0.786 58 G HN 0.377 nan 8.290 nan 0.000 0.485 59 D N -2.078 118.371 120.400 0.082 0.000 2.896 59 D HA 0.517 5.157 4.640 0.000 0.000 0.241 59 D C 0.052 176.425 176.300 0.121 0.000 1.188 59 D CA -0.408 53.646 54.000 0.090 0.000 0.879 59 D CB 0.833 41.708 40.800 0.124 0.000 1.553 59 D HN 0.683 nan 8.370 nan 0.000 0.515 60 H N 0.728 119.762 119.070 -0.061 0.000 2.791 60 H HA -0.143 4.413 4.556 0.000 0.000 0.302 60 H C -0.404 174.821 175.328 -0.172 0.000 1.198 60 H CA 0.664 56.585 56.048 -0.212 0.000 1.145 60 H CB -1.362 28.261 29.762 -0.233 0.000 1.385 60 H HN 0.113 nan 8.280 nan 0.000 0.409 61 V N 0.837 120.746 119.914 -0.007 0.000 2.529 61 V HA -0.001 4.119 4.120 0.000 0.000 0.292 61 V C 1.008 177.078 176.094 -0.042 0.000 1.028 61 V CA 0.388 62.658 62.300 -0.049 0.000 1.074 61 V CB 1.035 32.776 31.823 -0.138 0.000 0.958 61 V HN 0.337 nan 8.190 nan 0.000 0.481 62 E N 7.322 127.510 120.200 -0.021 0.000 2.115 62 E HA 0.295 4.645 4.350 0.000 0.000 0.282 62 E C -2.357 174.222 176.600 -0.036 0.000 0.987 62 E CA -1.800 54.612 56.400 0.020 0.000 0.797 62 E CB 1.226 30.982 29.700 0.093 0.000 1.086 62 E HN 0.528 nan 8.360 nan 0.000 0.397 63 P HA -0.004 nan 4.420 nan 0.000 0.269 63 P C 0.764 178.048 177.300 -0.026 0.000 1.215 63 P CA 0.446 63.512 63.100 -0.056 0.000 0.780 63 P CB 0.941 32.634 31.700 -0.013 0.000 0.898 64 G N 1.550 110.324 108.800 -0.043 0.000 2.556 64 G HA2 -0.228 3.733 3.960 0.000 0.000 0.283 64 G HA3 -0.228 3.733 3.960 0.000 0.000 0.283 64 G C -0.757 174.110 174.900 -0.054 0.000 1.177 64 G CA 0.104 45.187 45.100 -0.028 0.000 0.978 64 G HN 0.590 nan 8.290 nan 0.000 0.554 65 V N 1.264 121.178 119.914 0.001 0.000 2.370 65 V HA 0.588 4.708 4.120 0.000 0.000 0.283 65 V C 0.369 176.455 176.094 -0.013 0.000 1.023 65 V CA 0.042 62.347 62.300 0.009 0.000 0.857 65 V CB 1.400 33.325 31.823 0.170 0.000 0.985 65 V HN 0.824 nan 8.190 nan 0.000 0.443 66 S N 4.114 119.768 115.700 -0.076 0.000 2.513 66 S HA 0.554 5.024 4.470 0.000 0.000 0.276 66 S C -0.197 174.278 174.600 -0.210 0.000 1.254 66 S CA -0.448 57.664 58.200 -0.147 0.000 1.053 66 S CB 1.411 64.467 63.200 -0.241 0.000 0.958 66 S HN 0.474 nan 8.310 nan 0.000 0.491 67 V N 5.545 125.365 119.914 -0.158 0.000 2.448 67 V HA 0.511 4.631 4.120 0.000 0.000 0.295 67 V C 0.099 176.128 176.094 -0.109 0.000 1.025 67 V CA -0.680 61.557 62.300 -0.106 0.000 0.859 67 V CB 1.219 33.039 31.823 -0.005 0.000 0.988 67 V HN 0.956 nan 8.190 nan 0.000 0.431 68 M N 3.712 123.253 119.600 -0.098 0.000 2.777 68 M HA 0.977 5.457 4.480 0.000 0.000 0.307 68 M C -0.055 176.260 176.300 0.025 0.000 1.228 68 M CA -0.640 54.669 55.300 0.015 0.000 0.871 68 M CB 1.887 34.509 32.600 0.037 0.000 1.721 68 M HN 0.523 nan 8.290 nan 0.000 0.487 69 A N 0.835 123.682 122.820 0.046 0.000 2.332 69 A HA 0.396 4.716 4.320 0.000 0.000 0.258 69 A C 0.751 178.346 177.584 0.020 0.000 1.087 69 A CA -0.565 51.491 52.037 0.031 0.000 0.802 69 A CB 0.311 19.331 19.000 0.033 0.000 1.042 69 A HN 1.000 nan 8.150 nan 0.000 0.489 70 R N -0.135 120.373 120.500 0.015 0.000 2.189 70 R HA -0.006 4.334 4.340 0.000 0.000 0.218 70 R C 0.362 176.668 176.300 0.009 0.000 1.074 70 R CA 1.462 57.568 56.100 0.009 0.000 0.991 70 R CB -0.162 30.142 30.300 0.007 0.000 0.883 70 R HN 0.822 nan 8.270 nan 0.000 0.457 71 R N -1.783 118.724 120.500 0.012 0.000 2.728 71 R HA 0.195 4.535 4.340 0.000 0.000 0.274 71 R C -0.347 175.960 176.300 0.011 0.000 1.032 71 R CA -0.880 55.226 56.100 0.010 0.000 0.866 71 R CB 0.672 30.976 30.300 0.007 0.000 1.263 71 R HN -0.296 nan 8.270 nan 0.000 0.475 72 K N 0.639 121.044 120.400 0.008 0.000 2.063 72 K HA -0.200 4.120 4.320 0.000 0.000 0.208 72 K C 0.795 177.400 176.600 0.008 0.000 1.048 72 K CA 2.441 58.733 56.287 0.007 0.000 0.928 72 K CB 0.002 32.503 32.500 0.003 0.000 0.713 72 K HN 0.589 nan 8.250 nan 0.000 0.442 73 E N 0.619 120.824 120.200 0.008 0.000 2.204 73 E HA -0.157 4.193 4.350 0.000 0.000 0.195 73 E C 1.101 177.708 176.600 0.012 0.000 0.990 73 E CA 1.230 57.635 56.400 0.009 0.000 0.821 73 E CB 0.079 29.784 29.700 0.007 0.000 0.750 73 E HN 0.419 nan 8.360 nan 0.000 0.477 74 E N 0.183 120.392 120.200 0.014 0.000 2.489 74 E HA -0.026 4.324 4.350 0.000 0.000 0.193 74 E C 1.172 177.786 176.600 0.023 0.000 1.057 74 E CA 0.011 56.422 56.400 0.018 0.000 0.866 74 E CB 0.177 29.888 29.700 0.018 0.000 0.916 74 E HN 0.359 nan 8.360 nan 0.000 0.500 75 E N 0.748 120.961 120.200 0.021 0.000 2.046 75 E HA -0.114 4.236 4.350 0.000 0.000 0.190 75 E C 1.978 178.593 176.600 0.026 0.000 0.982 75 E CA 0.635 57.050 56.400 0.025 0.000 0.800 75 E CB 0.071 29.781 29.700 0.018 0.000 0.756 75 E HN 0.249 nan 8.360 nan 0.000 0.449 76 I N 1.779 122.361 120.570 0.020 0.000 2.127 76 I HA -0.218 3.952 4.170 0.000 0.000 0.241 76 I C -0.653 175.480 176.117 0.026 0.000 1.075 76 I CA 1.164 62.477 61.300 0.021 0.000 1.334 76 I CB -1.226 36.784 38.000 0.016 0.000 1.040 76 I HN 0.132 nan 8.210 nan 0.000 0.405 77 P HA -0.164 nan 4.420 nan 0.000 0.217 77 P C 1.911 179.234 177.300 0.038 0.000 1.151 77 P CA 1.184 64.303 63.100 0.031 0.000 0.828 77 P CB -0.085 31.632 31.700 0.029 0.000 0.788 78 L N -0.888 120.358 121.223 0.039 0.000 2.012 78 L HA -0.135 4.205 4.340 0.000 0.000 0.210 78 L C 2.309 179.211 176.870 0.053 0.000 1.073 78 L CA 2.237 57.105 54.840 0.047 0.000 0.748 78 L CB -1.172 40.916 42.059 0.049 0.000 0.891 78 L HN -0.159 nan 8.230 nan 0.000 0.431 79 M N -1.750 117.880 119.600 0.050 0.000 2.388 79 M HA -0.012 4.468 4.480 0.000 0.000 0.265 79 M C 2.056 178.386 176.300 0.049 0.000 1.088 79 M CA 1.321 56.654 55.300 0.055 0.000 1.134 79 M CB -1.173 31.455 32.600 0.048 0.000 1.384 79 M HN 0.273 nan 8.290 nan 0.000 0.447 80 T N 0.986 115.563 114.554 0.040 0.000 2.852 80 T HA 0.094 4.444 4.350 0.000 0.000 0.256 80 T C 2.025 176.745 174.700 0.034 0.000 1.038 80 T CA 0.834 62.954 62.100 0.033 0.000 1.141 80 T CB -0.071 68.813 68.868 0.027 0.000 0.869 80 T HN 0.257 nan 8.240 nan 0.000 0.439 81 L N 0.921 122.169 121.223 0.041 0.000 2.179 81 L HA 0.111 4.451 4.340 0.000 0.000 0.208 81 L C 1.009 177.915 176.870 0.060 0.000 1.096 81 L CA 0.258 55.127 54.840 0.048 0.000 0.779 81 L CB -0.385 41.707 42.059 0.055 0.000 0.922 81 L HN 0.070 nan 8.230 nan 0.000 0.443 82 S N -0.159 115.579 115.700 0.063 0.000 2.515 82 S HA 0.107 4.577 4.470 0.000 0.000 0.285 82 S C -0.104 174.535 174.600 0.065 0.000 1.265 82 S CA -0.385 57.859 58.200 0.073 0.000 1.079 82 S CB 0.253 63.496 63.200 0.073 0.000 0.877 82 S HN 0.209 nan 8.310 nan 0.000 0.493 83 C N 3.841 123.184 119.300 0.072 0.000 2.493 83 C HA 0.512 4.972 4.460 0.000 0.000 0.326 83 C C 0.625 175.656 174.990 0.069 0.000 1.200 83 C CA -1.082 57.965 59.018 0.049 0.000 1.739 83 C CB 0.380 28.126 27.740 0.009 0.000 2.300 83 C HN 0.771 nan 8.230 nan 0.000 0.500 84 I N 2.643 123.245 120.570 0.054 0.000 2.668 84 I HA 0.344 4.514 4.170 0.000 0.000 0.285 84 I C 1.386 177.541 176.117 0.063 0.000 1.168 84 I CA 1.832 63.170 61.300 0.062 0.000 1.424 84 I CB 0.100 38.130 38.000 0.049 0.000 1.377 84 I HN 1.099 nan 8.210 nan 0.000 0.560 85 G N 4.254 113.105 108.800 0.085 0.000 2.213 85 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 85 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 85 G C 0.232 175.268 174.900 0.227 0.000 0.991 85 G CA -0.277 44.868 45.100 0.074 0.000 0.629 85 G HN 0.675 nan 8.290 nan 0.000 0.517 86 N N 1.103 119.941 118.700 0.230 0.000 2.416 86 N HA 0.350 5.090 4.740 0.000 0.000 0.246 86 N C 0.202 175.903 175.510 0.318 0.000 1.260 86 N CA 0.294 53.510 53.050 0.276 0.000 0.897 86 N CB 0.506 39.120 38.487 0.211 0.000 1.110 86 N HN 0.546 nan 8.380 nan 0.000 0.439 87 E N 1.168 121.528 120.200 0.267 0.000 2.354 87 E HA 0.216 4.566 4.350 0.000 0.000 0.269 87 E C -1.279 175.340 176.600 0.031 0.000 1.036 87 E CA -0.524 55.948 56.400 0.122 0.000 0.876 87 E CB 0.713 30.470 29.700 0.095 0.000 1.009 87 E HN 0.146 nan 8.360 nan 0.000 0.416 88 V N 5.486 125.359 119.914 -0.069 0.000 2.588 88 V HA 0.405 4.525 4.120 0.000 0.000 0.304 88 V C -0.606 175.513 176.094 0.043 0.000 1.042 88 V CA -0.787 61.502 62.300 -0.019 0.000 0.877 88 V CB 1.485 33.255 31.823 -0.088 0.000 0.996 88 V HN 0.559 nan 8.190 nan 0.000 0.425 89 I N 4.005 124.625 120.570 0.083 0.000 2.465 89 I HA 0.454 4.624 4.170 0.000 0.000 0.291 89 I C -0.075 176.097 176.117 0.091 0.000 1.014 89 I CA -0.625 60.728 61.300 0.089 0.000 1.093 89 I CB 2.032 40.050 38.000 0.030 0.000 1.267 89 I HN 0.298 nan 8.210 nan 0.000 0.431 90 V N 6.542 126.487 119.914 0.052 0.000 2.508 90 V HA 0.142 4.262 4.120 0.000 0.000 0.281 90 V C 0.908 176.981 176.094 -0.035 0.000 1.041 90 V CA 0.024 62.300 62.300 -0.039 0.000 1.016 90 V CB 1.024 32.726 31.823 -0.202 0.000 0.984 90 V HN 0.687 nan 8.190 nan 0.000 0.478 91 M N 3.360 122.944 119.600 -0.026 0.000 2.313 91 M HA 0.223 4.703 4.480 0.000 0.000 0.273 91 M C 0.490 176.773 176.300 -0.029 0.000 1.049 91 M CA 0.272 55.559 55.300 -0.021 0.000 1.004 91 M CB 0.244 32.840 32.600 -0.007 0.000 1.461 91 M HN 0.837 nan 8.290 nan 0.000 0.514 92 S N -1.528 114.147 115.700 -0.041 0.000 2.671 92 S HA 0.869 5.339 4.470 0.000 0.000 0.277 92 S C 0.191 174.758 174.600 -0.054 0.000 1.165 92 S CA -0.053 58.123 58.200 -0.040 0.000 0.822 92 S CB 1.778 64.960 63.200 -0.031 0.000 1.150 92 S HN 0.566 nan 8.310 nan 0.000 0.479 93 G N 1.010 109.782 108.800 -0.047 0.000 2.750 93 G HA2 -0.153 3.807 3.960 0.000 0.000 0.228 93 G HA3 -0.153 3.807 3.960 0.000 0.000 0.228 93 G C -0.179 174.685 174.900 -0.060 0.000 1.367 93 G CA 0.338 45.406 45.100 -0.053 0.000 0.871 93 G HN 0.778 nan 8.290 nan 0.000 0.560 94 D N 0.182 120.546 120.400 -0.062 0.000 2.264 94 D HA 0.145 4.785 4.640 0.000 0.000 0.208 94 D C 2.302 178.555 176.300 -0.078 0.000 0.966 94 D CA 1.607 55.571 54.000 -0.060 0.000 0.864 94 D CB -0.240 40.529 40.800 -0.052 0.000 0.933 94 D HN 0.943 nan 8.370 nan 0.000 0.499 95 A N 0.364 123.117 122.820 -0.112 0.000 2.415 95 A HA 0.044 4.364 4.320 0.000 0.000 0.248 95 A C 0.897 178.398 177.584 -0.138 0.000 1.299 95 A CA -0.364 51.585 52.037 -0.147 0.000 0.899 95 A CB -0.293 18.563 19.000 -0.239 0.000 0.997 95 A HN -0.044 nan 8.150 nan 0.000 0.506 96 K N 0.118 120.459 120.400 -0.098 0.000 2.530 96 K HA 0.211 4.531 4.320 0.000 0.000 0.280 96 K C 1.309 177.871 176.600 -0.062 0.000 1.004 96 K CA 1.262 57.504 56.287 -0.075 0.000 1.071 96 K CB -0.081 32.387 32.500 -0.053 0.000 0.876 96 K HN 0.782 nan 8.250 nan 0.000 0.487 97 G N 2.111 110.881 108.800 -0.050 0.000 2.268 97 G HA2 -0.265 3.695 3.960 0.000 0.000 0.240 97 G HA3 -0.265 3.695 3.960 0.000 0.000 0.240 97 G C 0.007 174.889 174.900 -0.030 0.000 1.010 97 G CA 0.217 45.297 45.100 -0.033 0.000 0.618 97 G HN 0.654 nan 8.290 nan 0.000 0.516 98 S N 1.129 116.794 115.700 -0.059 0.000 2.568 98 S HA 0.551 5.021 4.470 0.000 0.000 0.282 98 S C 0.586 175.224 174.600 0.063 0.000 1.338 98 S CA 0.122 58.297 58.200 -0.041 0.000 1.045 98 S CB 0.834 63.943 63.200 -0.152 0.000 0.873 98 S HN 0.570 nan 8.310 nan 0.000 0.516 99 R N 0.604 121.168 120.500 0.106 0.000 2.670 99 R HA 0.695 5.035 4.340 0.000 0.000 0.289 99 R C 0.273 176.566 176.300 -0.012 0.000 0.965 99 R CA -0.652 55.481 56.100 0.055 0.000 0.899 99 R CB 2.044 32.289 30.300 -0.091 0.000 1.173 99 R HN 0.724 nan 8.270 nan 0.000 0.456 100 G N 1.184 109.791 108.800 -0.322 0.000 2.975 100 G HA2 0.709 4.669 3.960 0.000 0.000 0.291 100 G HA3 0.709 4.669 3.960 0.000 0.000 0.291 100 G C -1.638 172.736 174.900 -0.877 0.000 1.334 100 G CA -0.420 44.201 45.100 -0.797 0.000 0.843 100 G HN 0.275 nan 8.290 nan 0.000 0.548 101 F N -0.628 119.188 119.950 -0.223 0.000 2.578 101 F HA 0.475 5.002 4.527 0.000 0.000 0.311 101 F C 0.260 176.001 175.800 -0.098 0.000 1.094 101 F CA -0.894 57.054 58.000 -0.087 0.000 0.923 101 F CB 2.289 41.283 39.000 -0.009 0.000 1.230 101 F HN 0.224 nan 8.300 nan 0.000 0.450 102 V N 2.091 122.110 119.914 0.175 0.000 2.493 102 V HA 0.067 4.187 4.120 0.000 0.000 0.292 102 V C 1.022 177.184 176.094 0.113 0.000 1.016 102 V CA 0.995 63.358 62.300 0.104 0.000 1.097 102 V CB 0.694 32.578 31.823 0.103 0.000 0.947 102 V HN 1.032 nan 8.190 nan 0.000 0.479 103 T N 1.227 115.831 114.554 0.085 0.000 3.037 103 T HA 0.471 4.821 4.350 0.000 0.000 0.252 103 T C 0.705 175.443 174.700 0.063 0.000 1.073 103 T CA 0.498 62.639 62.100 0.069 0.000 1.091 103 T CB 0.544 69.452 68.868 0.066 0.000 0.935 103 T HN 1.091 nan 8.240 nan 0.000 0.488 104 G N 0.665 109.510 108.800 0.076 0.000 2.340 104 G HA2 0.526 4.486 3.960 0.000 0.000 0.299 104 G HA3 0.526 4.486 3.960 0.000 0.000 0.299 104 G C -2.291 172.676 174.900 0.113 0.000 1.291 104 G CA -0.752 44.400 45.100 0.086 0.000 0.841 104 G HN 0.579 nan 8.290 nan 0.000 0.500 105 K N -0.774 119.712 120.400 0.142 0.000 2.562 105 K HA 0.586 4.906 4.320 0.000 0.000 0.267 105 K C -2.037 174.720 176.600 0.262 0.000 0.938 105 K CA -0.999 55.396 56.287 0.180 0.000 0.840 105 K CB 2.237 34.818 32.500 0.136 0.000 1.390 105 K HN 0.774 nan 8.250 nan 0.000 0.428 106 H N 0.753 119.907 119.070 0.140 0.000 2.823 106 H HA 0.355 4.911 4.556 0.000 0.000 0.332 106 H C -0.628 174.742 175.328 0.071 0.000 0.980 106 H CA -0.759 55.375 56.048 0.144 0.000 1.286 106 H CB 1.661 31.505 29.762 0.138 0.000 1.541 106 H HN 0.909 nan 8.280 nan 0.000 0.521 107 G N 1.867 110.758 108.800 0.152 0.000 2.537 107 G HA2 0.444 4.404 3.960 0.000 0.000 0.273 107 G HA3 0.444 4.404 3.960 0.000 0.000 0.273 107 G C 0.671 175.458 174.900 -0.189 0.000 1.189 107 G CA 0.369 45.463 45.100 -0.009 0.000 0.881 107 G HN 1.034 nan 8.290 nan 0.000 0.535 108 G N -0.845 107.859 108.800 -0.160 0.000 4.492 108 G HA2 -0.220 3.740 3.960 0.000 0.000 0.265 108 G HA3 -0.220 3.740 3.960 0.000 0.000 0.265 108 G C 1.579 176.324 174.900 -0.258 0.000 1.702 108 G CA 1.267 46.251 45.100 -0.193 0.000 1.266 108 G HN 1.894 nan 8.290 nan 0.000 0.643 109 V N -1.143 118.505 119.914 -0.443 0.000 2.759 109 V HA 0.167 4.287 4.120 0.000 0.000 0.256 109 V C 1.071 176.946 176.094 -0.365 0.000 1.080 109 V CA 1.862 63.880 62.300 -0.470 0.000 1.101 109 V CB -1.001 30.347 31.823 -0.792 0.000 0.698 109 V HN 1.350 nan 8.190 nan 0.000 0.477 110 N N 0.810 119.332 118.700 -0.298 0.000 2.725 110 N HA -0.176 4.564 4.740 0.000 0.000 0.256 110 N C -0.336 175.234 175.510 0.100 0.000 1.087 110 N CA 1.025 54.033 53.050 -0.071 0.000 0.690 110 N CB -2.128 36.344 38.487 -0.025 0.000 0.891 110 N HN 0.906 nan 8.380 nan 0.000 0.553 111 H N -1.247 117.818 119.070 -0.009 0.000 2.492 111 H HA 0.591 5.147 4.556 0.000 0.000 0.345 111 H C -0.058 175.312 175.328 0.070 0.000 1.136 111 H CA -1.070 54.997 56.048 0.032 0.000 1.202 111 H CB 1.695 31.483 29.762 0.044 0.000 1.524 111 H HN -0.075 nan 8.280 nan 0.000 0.506 112 V N 4.849 124.867 119.914 0.173 0.000 2.483 112 V HA 0.235 4.356 4.120 0.000 0.000 0.295 112 V C -0.145 176.005 176.094 0.094 0.000 1.035 112 V CA -0.639 61.735 62.300 0.122 0.000 0.896 112 V CB 1.490 33.365 31.823 0.087 0.000 0.986 112 V HN 0.471 nan 8.190 nan 0.000 0.447 113 L N 5.203 126.483 121.223 0.095 0.000 2.329 113 L HA 0.784 5.124 4.340 0.000 0.000 0.279 113 L C -0.813 176.078 176.870 0.035 0.000 1.014 113 L CA -0.769 54.112 54.840 0.070 0.000 0.814 113 L CB 1.890 44.006 42.059 0.095 0.000 1.257 113 L HN 0.322 nan 8.230 nan 0.000 0.424 114 V N 0.654 120.564 119.914 -0.007 0.000 2.760 114 V HA 0.274 4.394 4.120 0.000 0.000 0.309 114 V C -0.986 175.016 176.094 -0.153 0.000 1.077 114 V CA -0.713 61.518 62.300 -0.114 0.000 0.910 114 V CB 2.035 33.717 31.823 -0.235 0.000 1.008 114 V HN 0.735 nan 8.190 nan 0.000 0.424 115 H N 3.773 122.691 119.070 -0.253 0.000 2.594 115 H HA 0.675 5.231 4.556 0.000 0.000 0.304 115 H C -1.297 173.795 175.328 -0.393 0.000 1.068 115 H CA -0.234 55.709 56.048 -0.175 0.000 1.308 115 H CB 0.641 30.400 29.762 -0.006 0.000 1.409 115 H HN 0.429 nan 8.280 nan 0.000 0.460 116 F N 1.890 121.564 119.950 -0.459 0.000 2.497 116 F HA 0.276 4.803 4.527 0.000 0.000 0.331 116 F C 0.592 176.030 175.800 -0.604 0.000 1.060 116 F CA -1.101 56.658 58.000 -0.401 0.000 0.989 116 F CB 0.903 39.773 39.000 -0.217 0.000 1.245 116 F HN 0.472 nan 8.300 nan 0.000 0.486 117 E N 0.822 120.999 120.200 -0.038 0.000 2.415 117 E HA -0.060 4.290 4.350 0.000 0.000 0.262 117 E C 1.033 177.636 176.600 0.005 0.000 1.038 117 E CA 0.216 56.622 56.400 0.010 0.000 0.921 117 E CB 0.560 30.308 29.700 0.078 0.000 0.950 117 E HN 0.718 nan 8.360 nan 0.000 0.438 118 E N 1.887 122.105 120.200 0.030 0.000 2.130 118 E HA -0.270 4.080 4.350 0.000 0.000 0.196 118 E C 0.939 177.562 176.600 0.037 0.000 0.998 118 E CA 1.781 58.206 56.400 0.042 0.000 0.806 118 E CB 0.258 29.997 29.700 0.065 0.000 0.738 118 E HN 0.401 nan 8.360 nan 0.000 0.459 119 E N -0.308 119.908 120.200 0.028 0.000 2.110 119 E HA -0.152 4.198 4.350 0.000 0.000 0.193 119 E C 2.053 178.649 176.600 -0.007 0.000 0.988 119 E CA 1.091 57.499 56.400 0.014 0.000 0.804 119 E CB -0.138 29.569 29.700 0.013 0.000 0.745 119 E HN 0.127 nan 8.360 nan 0.000 0.458 120 V N 1.092 120.991 119.914 -0.025 0.000 2.490 120 V HA -0.216 3.904 4.120 0.000 0.000 0.250 120 V C 2.125 178.164 176.094 -0.091 0.000 1.061 120 V CA 1.326 63.571 62.300 -0.092 0.000 1.064 120 V CB -0.490 31.236 31.823 -0.160 0.000 0.670 120 V HN 0.286 nan 8.190 nan 0.000 0.461 121 L N 0.519 121.731 121.223 -0.018 0.000 2.131 121 L HA -0.085 4.255 4.340 0.000 0.000 0.210 121 L C 2.552 179.497 176.870 0.125 0.000 1.092 121 L CA 1.687 56.549 54.840 0.036 0.000 0.759 121 L CB -1.070 41.057 42.059 0.113 0.000 0.903 121 L HN 0.488 nan 8.230 nan 0.000 0.435 122 G N -0.134 108.719 108.800 0.088 0.000 2.534 122 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 122 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 122 G C 1.598 176.511 174.900 0.022 0.000 1.128 122 G CA 0.171 45.309 45.100 0.063 0.000 0.784 122 G HN 0.348 nan 8.290 nan 0.000 0.542 123 K N -0.480 119.912 120.400 -0.014 0.000 2.367 123 K HA 0.295 4.615 4.320 0.000 0.000 0.194 123 K C 0.458 177.023 176.600 -0.058 0.000 1.027 123 K CA -0.304 55.958 56.287 -0.042 0.000 1.075 123 K CB 0.336 32.796 32.500 -0.067 0.000 0.845 123 K HN 0.224 nan 8.250 nan 0.000 0.529 124 L N 1.242 122.427 121.223 -0.062 0.000 2.436 124 L HA 0.263 4.603 4.340 0.000 0.000 0.265 124 L C -0.208 176.643 176.870 -0.033 0.000 1.168 124 L CA -0.505 54.281 54.840 -0.090 0.000 0.815 124 L CB 0.567 42.541 42.059 -0.142 0.000 1.109 124 L HN 0.041 nan 8.230 nan 0.000 0.462 125 M N 1.612 121.183 119.600 -0.049 0.000 2.446 125 M HA 0.392 4.872 4.480 0.000 0.000 0.294 125 M C -1.022 175.256 176.300 -0.038 0.000 1.158 125 M CA -0.530 54.755 55.300 -0.026 0.000 0.899 125 M CB 1.870 34.455 32.600 -0.024 0.000 1.687 125 M HN 0.118 nan 8.290 nan 0.000 0.455 126 V N 5.124 125.021 119.914 -0.029 0.000 2.694 126 V HA 0.376 4.496 4.120 0.000 0.000 0.306 126 V C 1.349 177.424 176.094 -0.032 0.000 1.054 126 V CA 1.896 64.174 62.300 -0.037 0.000 1.161 126 V CB 0.179 31.985 31.823 -0.028 0.000 0.916 126 V HN 1.198 nan 8.190 nan 0.000 0.490 127 G N 3.655 112.433 108.800 -0.036 0.000 2.241 127 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 127 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 127 G C -0.033 174.849 174.900 -0.030 0.000 0.998 127 G CA 0.052 45.135 45.100 -0.029 0.000 0.621 127 G HN 0.696 nan 8.290 nan 0.000 0.519 128 D N 1.688 122.065 120.400 -0.040 0.000 2.472 128 D HA 0.372 5.012 4.640 0.000 0.000 0.237 128 D C 0.873 177.152 176.300 -0.034 0.000 1.141 128 D CA 0.466 54.440 54.000 -0.045 0.000 0.875 128 D CB 0.602 41.360 40.800 -0.070 0.000 1.192 128 D HN 0.411 nan 8.370 nan 0.000 0.450 129 K N 1.827 122.210 120.400 -0.028 0.000 2.298 129 K HA 0.322 4.642 4.320 0.000 0.000 0.280 129 K C -0.203 176.395 176.600 -0.003 0.000 1.032 129 K CA -0.355 55.924 56.287 -0.014 0.000 0.958 129 K CB 1.073 33.566 32.500 -0.012 0.000 0.978 129 K HN 0.285 nan 8.250 nan 0.000 0.472 130 I N 3.910 124.489 120.570 0.015 0.000 2.466 130 I HA 0.230 4.401 4.170 0.000 0.000 0.289 130 I C -0.895 175.246 176.117 0.041 0.000 1.026 130 I CA -0.898 60.428 61.300 0.043 0.000 1.078 130 I CB 1.457 39.496 38.000 0.065 0.000 1.249 130 I HN 0.466 nan 8.210 nan 0.000 0.429 131 L N 8.009 129.260 121.223 0.047 0.000 2.287 131 L HA 0.618 4.958 4.340 0.000 0.000 0.287 131 L C -0.875 176.025 176.870 0.049 0.000 1.022 131 L CA 0.021 54.885 54.840 0.039 0.000 0.814 131 L CB 1.050 43.126 42.059 0.027 0.000 1.217 131 L HN 0.395 nan 8.230 nan 0.000 0.420 132 I N 4.785 125.385 120.570 0.049 0.000 2.354 132 I HA 0.321 4.492 4.170 0.000 0.000 0.292 132 I C -0.005 176.148 176.117 0.060 0.000 0.989 132 I CA -0.524 60.810 61.300 0.058 0.000 1.188 132 I CB 1.263 39.302 38.000 0.065 0.000 1.342 132 I HN 0.511 nan 8.210 nan 0.000 0.457 133 K N 5.940 126.379 120.400 0.066 0.000 2.150 133 K HA 0.445 4.765 4.320 0.000 0.000 0.261 133 K C -0.094 176.582 176.600 0.126 0.000 1.127 133 K CA -0.246 56.080 56.287 0.064 0.000 0.989 133 K CB 0.586 33.103 32.500 0.030 0.000 1.475 133 K HN 0.689 nan 8.250 nan 0.000 0.391 134 A N 2.588 125.485 122.820 0.128 0.000 2.409 134 A HA 0.371 4.691 4.320 0.000 0.000 0.262 134 A C -1.215 176.539 177.584 0.284 0.000 1.113 134 A CA -0.103 52.036 52.037 0.169 0.000 0.790 134 A CB 0.049 19.119 19.000 0.116 0.000 1.046 134 A HN 0.752 nan 8.150 nan 0.000 0.496 135 W N 1.550 122.866 121.300 0.025 0.000 3.775 135 W HA 0.501 5.161 4.660 0.000 0.000 0.315 135 W C 0.255 176.778 176.519 0.008 0.000 1.169 135 W CA 0.023 57.378 57.345 0.017 0.000 1.266 135 W CB 0.964 30.439 29.460 0.025 0.000 1.269 135 W HN 1.513 nan 8.180 nan 0.000 0.471 136 G N 2.950 111.592 108.800 -0.262 0.000 3.033 136 G HA2 -0.109 3.851 3.960 0.000 0.000 0.208 136 G HA3 -0.109 3.851 3.960 0.000 0.000 0.208 136 G C -0.130 174.632 174.900 -0.231 0.000 1.006 136 G CA -0.668 44.195 45.100 -0.395 0.000 0.808 136 G HN 0.271 nan 8.290 nan 0.000 0.499 137 Q N 0.595 120.330 119.800 -0.110 0.000 2.313 137 Q HA 0.481 4.821 4.340 0.000 0.000 0.266 137 Q C 1.220 177.175 176.000 -0.075 0.000 0.989 137 Q CA 1.107 56.862 55.803 -0.080 0.000 0.890 137 Q CB 1.169 29.889 28.738 -0.030 0.000 1.200 137 Q HN 1.394 nan 8.270 nan 0.000 0.396 138 G N 1.423 110.172 108.800 -0.084 0.000 2.218 138 G HA2 -0.255 3.706 3.960 0.000 0.000 0.216 138 G HA3 -0.255 3.706 3.960 0.000 0.000 0.216 138 G C -0.165 174.673 174.900 -0.103 0.000 0.994 138 G CA -0.076 44.983 45.100 -0.069 0.000 0.637 138 G HN 0.476 nan 8.290 nan 0.000 0.505 139 L N 1.469 122.591 121.223 -0.168 0.000 2.499 139 L HA 0.621 4.961 4.340 0.000 0.000 0.273 139 L C 0.320 177.079 176.870 -0.184 0.000 1.195 139 L CA 0.589 55.299 54.840 -0.216 0.000 0.882 139 L CB 0.410 42.264 42.059 -0.341 0.000 1.133 139 L HN 0.238 nan 8.230 nan 0.000 0.483 140 K N 4.934 125.248 120.400 -0.143 0.000 2.371 140 K HA 0.537 4.857 4.320 0.000 0.000 0.251 140 K C -1.327 175.228 176.600 -0.075 0.000 0.934 140 K CA -0.654 55.574 56.287 -0.099 0.000 0.798 140 K CB 1.657 34.125 32.500 -0.054 0.000 1.204 140 K HN 0.524 nan 8.250 nan 0.000 0.427 141 L N 5.154 126.356 121.223 -0.035 0.000 2.283 141 L HA 0.218 4.558 4.340 0.000 0.000 0.287 141 L C 1.089 177.996 176.870 0.061 0.000 1.073 141 L CA -0.270 54.601 54.840 0.052 0.000 0.822 141 L CB 0.399 42.536 42.059 0.131 0.000 1.186 141 L HN 0.610 nan 8.230 nan 0.000 0.436 142 L N 2.048 123.297 121.223 0.044 0.000 2.156 142 L HA -0.092 4.248 4.340 0.000 0.000 0.208 142 L C 1.245 178.104 176.870 -0.020 0.000 1.095 142 L CA 0.933 55.779 54.840 0.011 0.000 0.770 142 L CB -0.113 41.951 42.059 0.008 0.000 0.914 142 L HN 0.704 nan 8.230 nan 0.000 0.439 143 D N -1.798 118.574 120.400 -0.047 0.000 2.339 143 D HA 0.026 4.666 4.640 0.000 0.000 0.217 143 D C 0.536 176.571 176.300 -0.442 0.000 1.050 143 D CA 0.572 54.431 54.000 -0.234 0.000 0.856 143 D CB 0.270 40.881 40.800 -0.315 0.000 0.922 143 D HN 0.402 nan 8.370 nan 0.000 0.518 144 H N 0.386 119.462 119.070 0.010 0.000 2.439 144 H HA 0.153 4.709 4.556 0.000 0.000 0.230 144 H C -1.666 173.659 175.328 -0.005 0.000 1.420 144 H CA -1.140 54.912 56.048 0.007 0.000 1.305 144 H CB 1.307 31.079 29.762 0.016 0.000 1.667 144 H HN 0.019 nan 8.280 nan 0.000 0.515 145 P HA -0.105 nan 4.420 nan 0.000 0.225 145 P C 0.615 177.932 177.300 0.027 0.000 1.148 145 P CA 1.012 64.130 63.100 0.030 0.000 0.779 145 P CB 0.502 32.207 31.700 0.008 0.000 0.780 146 D N -0.748 119.675 120.400 0.039 0.000 2.369 146 D HA 0.084 4.724 4.640 0.000 0.000 0.211 146 D C 0.137 176.445 176.300 0.014 0.000 1.077 146 D CA 0.154 54.168 54.000 0.022 0.000 0.842 146 D CB 0.914 41.728 40.800 0.023 0.000 0.947 146 D HN 0.068 nan 8.370 nan 0.000 0.509 147 V N 2.950 122.881 119.914 0.029 0.000 2.318 147 V HA 0.110 4.230 4.120 0.000 0.000 0.271 147 V C 0.200 176.278 176.094 -0.026 0.000 1.030 147 V CA -0.679 61.622 62.300 0.003 0.000 0.844 147 V CB 1.312 33.143 31.823 0.013 0.000 1.015 147 V HN -0.155 nan 8.190 nan 0.000 0.460 148 K N 4.249 124.612 120.400 -0.061 0.000 2.174 148 K HA 0.616 4.936 4.320 0.000 0.000 0.275 148 K C -0.236 176.299 176.600 -0.109 0.000 1.015 148 K CA -0.324 55.904 56.287 -0.100 0.000 0.933 148 K CB 2.011 34.423 32.500 -0.146 0.000 1.025 148 K HN 0.555 nan 8.250 nan 0.000 0.463 149 V N -0.264 119.557 119.914 -0.156 0.000 2.864 149 V HA 0.831 4.951 4.120 0.000 0.000 0.314 149 V C -0.432 175.543 176.094 -0.198 0.000 1.073 149 V CA -1.058 61.119 62.300 -0.205 0.000 0.956 149 V CB 1.744 33.325 31.823 -0.404 0.000 1.023 149 V HN 0.934 nan 8.190 nan 0.000 0.435 150 M N 1.077 120.574 119.600 -0.171 0.000 2.790 150 M HA 0.612 5.092 4.480 0.000 0.000 0.272 150 M C -0.435 175.808 176.300 -0.095 0.000 1.168 150 M CA -0.610 54.611 55.300 -0.132 0.000 0.829 150 M CB 1.830 34.370 32.600 -0.099 0.000 1.675 150 M HN 0.639 nan 8.290 nan 0.000 0.505 151 N N -0.048 118.609 118.700 -0.071 0.000 2.708 151 N HA -0.161 4.579 4.740 0.000 0.000 0.251 151 N C -1.058 174.435 175.510 -0.028 0.000 1.123 151 N CA 1.484 54.517 53.050 -0.030 0.000 0.739 151 N CB -1.217 37.271 38.487 0.002 0.000 1.113 151 N HN 0.793 nan 8.380 nan 0.000 0.561 152 I N 0.064 120.587 120.570 -0.078 0.000 2.569 152 I HA 0.154 4.324 4.170 0.000 0.000 0.290 152 I C -0.480 175.555 176.117 -0.136 0.000 1.088 152 I CA -0.724 60.539 61.300 -0.060 0.000 1.047 152 I CB 1.604 39.602 38.000 -0.003 0.000 1.237 152 I HN -0.105 nan 8.210 nan 0.000 0.421 153 D N 8.785 129.139 120.400 -0.077 0.000 2.472 153 D HA 0.046 4.686 4.640 0.000 0.000 0.248 153 D C -1.821 174.349 176.300 -0.217 0.000 1.174 153 D CA -1.003 52.919 54.000 -0.130 0.000 0.883 153 D CB 1.807 42.643 40.800 0.059 0.000 1.149 153 D HN 0.311 nan 8.370 nan 0.000 0.488 154 P HA -0.143 nan 4.420 nan 0.000 0.216 154 P C 0.687 177.943 177.300 -0.073 0.000 1.150 154 P CA 0.944 63.821 63.100 -0.373 0.000 0.843 154 P CB 0.329 31.610 31.700 -0.698 0.000 0.787 155 D N -0.870 119.538 120.400 0.013 0.000 2.097 155 D HA -0.127 4.513 4.640 0.000 0.000 0.197 155 D C 1.900 178.218 176.300 0.032 0.000 0.984 155 D CA 0.898 54.959 54.000 0.101 0.000 0.826 155 D CB -0.980 39.937 40.800 0.194 0.000 0.973 155 D HN 0.053 nan 8.370 nan 0.000 0.460 156 L N 0.344 121.575 121.223 0.013 0.000 2.079 156 L HA -0.144 4.196 4.340 0.000 0.000 0.210 156 L C 2.095 178.935 176.870 -0.049 0.000 1.081 156 L CA 1.320 56.134 54.840 -0.043 0.000 0.752 156 L CB -0.803 41.237 42.059 -0.032 0.000 0.896 156 L HN -0.081 nan 8.230 nan 0.000 0.433 157 F N 0.870 120.737 119.950 -0.139 0.000 2.120 157 F HA -0.244 4.283 4.527 0.000 0.000 0.300 157 F C 2.327 178.040 175.800 -0.145 0.000 1.095 157 F CA 2.092 60.008 58.000 -0.140 0.000 1.249 157 F CB -0.268 38.650 39.000 -0.135 0.000 0.995 157 F HN 0.273 nan 8.300 nan 0.000 0.480 158 E N -0.384 119.766 120.200 -0.084 0.000 2.338 158 E HA -0.156 4.194 4.350 0.000 0.000 0.197 158 E C 1.479 177.933 176.600 -0.243 0.000 1.007 158 E CA 0.816 57.133 56.400 -0.139 0.000 0.849 158 E CB -0.055 29.643 29.700 -0.003 0.000 0.774 158 E HN 0.466 nan 8.360 nan 0.000 0.506 159 K N 0.088 120.290 120.400 -0.330 0.000 2.358 159 K HA 0.162 4.482 4.320 0.000 0.000 0.197 159 K C 1.273 177.402 176.600 -0.785 0.000 1.025 159 K CA -0.079 55.911 56.287 -0.495 0.000 1.104 159 K CB 0.536 32.718 32.500 -0.530 0.000 0.855 159 K HN 0.084 nan 8.250 nan 0.000 0.531 160 L N 0.241 121.097 121.223 -0.612 0.000 2.552 160 L HA 0.060 4.400 4.340 0.000 0.000 0.227 160 L C 0.983 177.647 176.870 -0.343 0.000 1.146 160 L CA 0.562 55.087 54.840 -0.525 0.000 0.858 160 L CB -0.281 41.546 42.059 -0.386 0.000 0.969 160 L HN 0.468 nan 8.230 nan 0.000 0.451 161 G N 0.935 109.543 108.800 -0.321 0.000 2.132 161 G HA2 -0.263 3.697 3.960 0.000 0.000 0.228 161 G HA3 -0.263 3.697 3.960 0.000 0.000 0.228 161 G C 0.134 174.926 174.900 -0.181 0.000 1.000 161 G CA -0.309 44.674 45.100 -0.195 0.000 0.693 161 G HN 0.271 nan 8.290 nan 0.000 0.515 162 I N 0.279 120.692 120.570 -0.261 0.000 2.474 162 I HA 0.419 4.589 4.170 0.000 0.000 0.287 162 I C 0.606 176.625 176.117 -0.164 0.000 1.048 162 I CA 0.111 61.274 61.300 -0.229 0.000 1.383 162 I CB 1.257 39.028 38.000 -0.381 0.000 1.412 162 I HN 0.184 nan 8.210 nan 0.000 0.531 163 Q N 5.405 125.154 119.800 -0.085 0.000 2.305 163 Q HA 0.281 4.621 4.340 0.000 0.000 0.271 163 Q C -1.128 174.877 176.000 0.009 0.000 1.046 163 Q CA -0.803 54.967 55.803 -0.055 0.000 0.798 163 Q CB 2.810 31.504 28.738 -0.074 0.000 1.286 163 Q HN 0.611 nan 8.270 nan 0.000 0.435 164 E N 2.090 122.297 120.200 0.010 0.000 2.242 164 E HA 0.538 4.888 4.350 0.000 0.000 0.275 164 E C -0.999 175.653 176.600 0.086 0.000 1.002 164 E CA -0.801 55.636 56.400 0.062 0.000 0.841 164 E CB 1.684 31.448 29.700 0.106 0.000 1.109 164 E HN 0.365 nan 8.360 nan 0.000 0.394 165 K N 2.774 123.256 120.400 0.137 0.000 2.707 165 K HA 0.151 4.471 4.320 0.000 0.000 0.283 165 K C -1.491 175.183 176.600 0.123 0.000 1.105 165 K CA -0.249 56.098 56.287 0.100 0.000 1.018 165 K CB 0.063 32.589 32.500 0.043 0.000 1.315 165 K HN 0.828 nan 8.250 nan 0.000 0.495 166 N N 3.197 121.951 118.700 0.090 0.000 2.726 166 N HA -0.184 4.556 4.740 0.000 0.000 0.253 166 N C 0.377 175.941 175.510 0.090 0.000 1.059 166 N CA 0.883 53.978 53.050 0.074 0.000 0.701 166 N CB -0.746 37.779 38.487 0.063 0.000 0.899 166 N HN 1.040 nan 8.380 nan 0.000 0.548 167 G N -0.543 108.328 108.800 0.119 0.000 2.187 167 G HA2 -0.376 3.584 3.960 0.000 0.000 0.261 167 G HA3 -0.376 3.584 3.960 0.000 0.000 0.261 167 G C -0.130 174.880 174.900 0.182 0.000 1.000 167 G CA 1.184 46.373 45.100 0.149 0.000 0.718 167 G HN 0.548 nan 8.290 nan 0.000 0.519 168 K N -0.703 119.785 120.400 0.146 0.000 2.422 168 K HA 0.682 5.002 4.320 0.000 0.000 0.251 168 K C -0.373 176.218 176.600 -0.016 0.000 0.933 168 K CA -0.965 55.340 56.287 0.031 0.000 0.798 168 K CB 2.171 34.657 32.500 -0.022 0.000 1.238 168 K HN 0.119 nan 8.250 nan 0.000 0.428 169 I N 3.099 123.588 120.570 -0.136 0.000 2.339 169 I HA 0.220 4.390 4.170 0.000 0.000 0.290 169 I C -0.146 175.881 176.117 -0.151 0.000 0.994 169 I CA -0.695 60.523 61.300 -0.136 0.000 1.191 169 I CB 0.855 38.727 38.000 -0.213 0.000 1.343 169 I HN 0.409 nan 8.210 nan 0.000 0.458 170 H N 5.854 124.873 119.070 -0.086 0.000 2.517 170 H HA 0.486 5.042 4.556 0.000 0.000 0.317 170 H C -0.832 174.444 175.328 -0.087 0.000 1.080 170 H CA -0.558 55.448 56.048 -0.070 0.000 1.301 170 H CB 2.246 31.973 29.762 -0.058 0.000 1.425 170 H HN 0.224 nan 8.280 nan 0.000 0.471 171 V N 5.873 125.791 119.914 0.007 0.000 2.525 171 V HA 0.198 4.318 4.120 0.000 0.000 0.299 171 V C -2.381 173.702 176.094 -0.019 0.000 1.034 171 V CA -1.899 60.381 62.300 -0.035 0.000 0.863 171 V CB 1.950 33.742 31.823 -0.051 0.000 0.999 171 V HN 0.634 nan 8.190 nan 0.000 0.423 172 P HA 0.360 nan 4.420 nan 0.000 0.276 172 P C -0.807 176.487 177.300 -0.010 0.000 1.235 172 P CA -0.021 63.073 63.100 -0.011 0.000 0.772 172 P CB 1.118 32.811 31.700 -0.010 0.000 0.871 173 V N 1.335 121.245 119.914 -0.008 0.000 2.925 173 V HA 0.372 4.492 4.120 0.000 0.000 0.311 173 V C 0.989 177.077 176.094 -0.010 0.000 1.104 173 V CA -0.722 61.572 62.300 -0.010 0.000 0.954 173 V CB 1.713 33.526 31.823 -0.018 0.000 1.022 173 V HN 0.324 nan 8.190 nan 0.000 0.427 174 V N -0.252 119.656 119.914 -0.010 0.000 3.041 174 V HA 0.681 4.801 4.120 0.000 0.000 0.260 174 V C 0.812 176.896 176.094 -0.017 0.000 1.105 174 V CA 1.290 63.584 62.300 -0.011 0.000 1.125 174 V CB -0.671 31.147 31.823 -0.009 0.000 0.730 174 V HN 2.205 nan 8.190 nan 0.000 0.479 175 A N -0.385 122.421 122.820 -0.023 0.000 2.599 175 A HA 0.696 5.016 4.320 0.000 0.000 0.294 175 A C -1.090 176.470 177.584 -0.040 0.000 1.055 175 A CA -0.989 51.030 52.037 -0.031 0.000 0.683 175 A CB 1.178 20.158 19.000 -0.032 0.000 1.278 175 A HN 0.303 nan 8.150 nan 0.000 0.412 176 K N 1.302 121.676 120.400 -0.044 0.000 2.358 176 K HA 0.647 4.967 4.320 0.000 0.000 0.260 176 K C -1.347 175.208 176.600 -0.076 0.000 0.956 176 K CA -0.217 56.037 56.287 -0.055 0.000 0.834 176 K CB 1.975 34.449 32.500 -0.043 0.000 1.102 176 K HN 0.542 nan 8.250 nan 0.000 0.431 177 I N 4.757 125.264 120.570 -0.105 0.000 2.339 177 I HA 0.248 4.418 4.170 0.000 0.000 0.290 177 I C -2.222 173.778 176.117 -0.195 0.000 0.994 177 I CA -2.605 58.603 61.300 -0.152 0.000 1.191 177 I CB 1.404 39.303 38.000 -0.169 0.000 1.343 177 I HN 0.282 nan 8.210 nan 0.000 0.458 178 P HA 0.036 nan 4.420 nan 0.000 0.269 178 P C 0.541 177.631 177.300 -0.349 0.000 1.209 178 P CA -0.081 62.855 63.100 -0.273 0.000 0.776 178 P CB 0.873 32.307 31.700 -0.442 0.000 0.876 179 A N 3.431 126.129 122.820 -0.204 0.000 1.915 179 A HA -0.275 4.045 4.320 0.000 0.000 0.220 179 A C 1.907 179.420 177.584 -0.119 0.000 1.198 179 A CA 2.202 54.104 52.037 -0.225 0.000 0.647 179 A CB -1.954 17.194 19.000 0.247 0.000 0.825 179 A HN 0.819 nan 8.150 nan 0.000 0.456 180 H N -2.401 116.667 119.070 -0.002 0.000 2.545 180 H HA 0.071 4.627 4.556 0.000 0.000 0.282 180 H C 1.232 176.556 175.328 -0.007 0.000 1.020 180 H CA 1.160 57.212 56.048 0.006 0.000 1.243 180 H CB -0.392 29.366 29.762 -0.007 0.000 1.377 180 H HN 0.383 nan 8.280 nan 0.000 0.581 181 M N 0.747 120.143 119.600 -0.340 0.000 2.561 181 M HA 0.163 4.643 4.480 0.000 0.000 0.238 181 M C 0.185 176.407 176.300 -0.130 0.000 1.131 181 M CA 0.175 55.359 55.300 -0.193 0.000 1.046 181 M CB -0.063 32.377 32.600 -0.266 0.000 1.532 181 M HN 0.164 nan 8.290 nan 0.000 0.497 182 M N -0.405 119.128 119.600 -0.111 0.000 2.277 182 M HA 0.489 4.969 4.480 0.000 0.000 0.350 182 M C 0.964 177.308 176.300 0.073 0.000 1.180 182 M CA -0.062 55.197 55.300 -0.069 0.000 1.103 182 M CB 0.941 33.519 32.600 -0.037 0.000 1.577 182 M HN 0.169 nan 8.290 nan 0.000 0.459 183 G N 0.600 109.436 108.800 0.058 0.000 3.324 183 G HA2 0.179 4.139 3.960 0.000 0.000 0.188 183 G HA3 0.179 4.139 3.960 0.000 0.000 0.188 183 G C -0.568 174.382 174.900 0.084 0.000 1.384 183 G CA -0.265 44.874 45.100 0.065 0.000 0.841 183 G HN 0.611 nan 8.290 nan 0.000 0.758 184 S N 0.407 116.068 115.700 -0.064 0.000 2.702 184 S HA 0.367 4.837 4.470 0.000 0.000 0.314 184 S C 1.377 176.053 174.600 0.126 0.000 1.244 184 S CA 1.767 59.919 58.200 -0.080 0.000 1.058 184 S CB -0.229 62.722 63.200 -0.415 0.000 0.783 184 S HN 2.211 nan 8.310 nan 0.000 0.503 185 G N 4.216 113.093 108.800 0.129 0.000 2.278 185 G HA2 -0.196 3.764 3.960 0.000 0.000 0.210 185 G HA3 -0.196 3.764 3.960 0.000 0.000 0.210 185 G C 0.239 175.167 174.900 0.046 0.000 1.000 185 G CA -0.203 44.986 45.100 0.147 0.000 0.635 185 G HN 0.787 nan 8.290 nan 0.000 0.495 186 I N 1.895 122.518 120.570 0.089 0.000 2.906 186 I HA 0.259 4.429 4.170 0.000 0.000 0.302 186 I C 1.797 177.886 176.117 -0.045 0.000 1.220 186 I CA 2.182 63.467 61.300 -0.025 0.000 1.441 186 I CB 0.290 38.337 38.000 0.080 0.000 1.336 186 I HN 1.199 nan 8.210 nan 0.000 0.565 187 G N 4.008 112.750 108.800 -0.097 0.000 2.195 187 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 187 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 187 G C 0.429 175.300 174.900 -0.048 0.000 0.984 187 G CA -0.086 44.979 45.100 -0.058 0.000 0.633 187 G HN 1.050 nan 8.290 nan 0.000 0.525 188 A N 0.443 123.227 122.820 -0.060 0.000 2.520 188 A HA 0.667 4.987 4.320 0.000 0.000 0.235 188 A C 1.770 179.331 177.584 -0.038 0.000 1.065 188 A CA 1.517 53.532 52.037 -0.037 0.000 0.764 188 A CB 0.465 19.448 19.000 -0.028 0.000 1.002 188 A HN 1.430 nan 8.150 nan 0.000 0.502 189 S N 0.538 116.228 115.700 -0.017 0.000 2.383 189 S HA -0.066 4.404 4.470 0.000 0.000 0.229 189 S C 0.959 175.560 174.600 0.002 0.000 1.030 189 S CA 1.784 59.980 58.200 -0.007 0.000 1.002 189 S CB -0.236 62.964 63.200 0.000 0.000 0.829 189 S HN 1.332 nan 8.310 nan 0.000 0.467 190 S N -0.773 114.925 115.700 -0.004 0.000 2.572 190 S HA 0.446 4.916 4.470 0.000 0.000 0.274 190 S C 0.649 175.236 174.600 -0.021 0.000 1.150 190 S CA -0.066 58.135 58.200 0.001 0.000 0.944 190 S CB 1.644 64.854 63.200 0.018 0.000 1.071 190 S HN 0.427 nan 8.310 nan 0.000 0.479 191 S N 3.537 119.210 115.700 -0.045 0.000 2.500 191 S HA -0.023 4.447 4.470 0.000 0.000 0.239 191 S C 1.682 176.273 174.600 -0.016 0.000 0.989 191 S CA 0.772 58.941 58.200 -0.050 0.000 0.951 191 S CB -0.393 62.760 63.200 -0.079 0.000 0.759 191 S HN 0.980 nan 8.310 nan 0.000 0.523 192 A N 1.473 124.285 122.820 -0.013 0.000 2.206 192 A HA 0.230 4.550 4.320 0.000 0.000 0.211 192 A C 1.968 179.563 177.584 0.018 0.000 1.158 192 A CA 0.838 52.874 52.037 -0.002 0.000 0.761 192 A CB -0.377 18.620 19.000 -0.006 0.000 0.801 192 A HN 0.774 nan 8.150 nan 0.000 0.473 193 S N -2.657 113.057 115.700 0.024 0.000 2.846 193 S HA 0.416 4.886 4.470 0.000 0.000 0.249 193 S C 0.131 174.762 174.600 0.053 0.000 1.028 193 S CA 0.344 58.566 58.200 0.037 0.000 1.043 193 S CB 0.016 63.233 63.200 0.028 0.000 0.990 193 S HN 0.330 nan 8.310 nan 0.000 0.564 194 T N 1.874 116.468 114.554 0.067 0.000 2.749 194 T HA 0.454 4.804 4.350 0.000 0.000 0.310 194 T C -2.389 172.400 174.700 0.149 0.000 1.496 194 T CA -0.537 61.627 62.100 0.106 0.000 1.006 194 T CB 1.560 70.481 68.868 0.088 0.000 1.457 194 T HN 0.354 nan 8.240 nan 0.000 0.497 195 D N 0.512 121.045 120.400 0.221 0.000 2.442 195 D HA 0.593 5.233 4.640 0.000 0.000 0.254 195 D C -0.816 175.694 176.300 0.351 0.000 1.069 195 D CA -0.321 53.833 54.000 0.256 0.000 1.017 195 D CB 0.940 41.876 40.800 0.226 0.000 1.172 195 D HN 0.634 nan 8.370 nan 0.000 0.561 196 Y N -2.624 117.722 120.300 0.077 0.000 2.597 196 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 196 Y C -1.756 174.161 175.900 0.028 0.000 1.097 196 Y CA -1.494 56.651 58.100 0.075 0.000 1.037 196 Y CB 0.799 39.302 38.460 0.071 0.000 1.305 196 Y HN 0.044 nan 8.280 nan 0.000 0.463 197 D N 2.168 122.569 120.400 0.002 0.000 2.177 197 D HA 0.385 5.025 4.640 0.000 0.000 0.247 197 D C -0.329 175.850 176.300 -0.201 0.000 1.063 197 D CA -0.059 53.881 54.000 -0.100 0.000 0.867 197 D CB 1.735 42.539 40.800 0.007 0.000 1.168 197 D HN 0.632 nan 8.370 nan 0.000 0.445 198 I N 2.340 122.783 120.570 -0.211 0.000 2.421 198 I HA 0.046 4.216 4.170 0.000 0.000 0.291 198 I C 1.153 177.225 176.117 -0.076 0.000 1.089 198 I CA -0.128 61.073 61.300 -0.164 0.000 1.354 198 I CB 0.322 38.238 38.000 -0.140 0.000 1.413 198 I HN 0.269 nan 8.210 nan 0.000 0.513 199 M N 5.594 125.165 119.600 -0.048 0.000 3.242 199 M HA 0.552 5.032 4.480 0.000 0.000 0.250 199 M C -0.055 176.268 176.300 0.038 0.000 1.239 199 M CA -0.236 55.068 55.300 0.006 0.000 1.205 199 M CB 0.127 32.735 32.600 0.012 0.000 1.189 199 M HN 0.452 nan 8.290 nan 0.000 0.531 200 A N 0.649 123.504 122.820 0.059 0.000 2.260 200 A HA 0.597 4.917 4.320 0.000 0.000 0.308 200 A C 0.936 178.629 177.584 0.181 0.000 1.254 200 A CA -0.742 51.349 52.037 0.090 0.000 0.874 200 A CB 0.526 19.572 19.000 0.076 0.000 1.153 200 A HN 0.684 nan 8.150 nan 0.000 0.527 201 S N 2.407 118.184 115.700 0.128 0.000 2.489 201 S HA 0.024 4.494 4.470 0.000 0.000 0.228 201 S C 0.606 175.292 174.600 0.144 0.000 0.995 201 S CA 0.376 58.677 58.200 0.169 0.000 0.934 201 S CB -0.170 63.087 63.200 0.095 0.000 0.771 201 S HN 0.724 nan 8.310 nan 0.000 0.522 202 N N 0.646 119.306 118.700 -0.066 0.000 2.277 202 N HA 0.304 5.044 4.740 0.000 0.000 0.286 202 N C -2.661 172.535 175.510 -0.523 0.000 1.140 202 N CA -1.573 51.248 53.050 -0.382 0.000 0.799 202 N CB 2.264 40.631 38.487 -0.199 0.000 1.596 202 N HN -0.129 nan 8.380 nan 0.000 0.473 203 P HA -0.058 nan 4.420 nan 0.000 0.220 203 P C 0.474 177.638 177.300 -0.227 0.000 1.148 203 P CA 1.299 64.110 63.100 -0.481 0.000 0.803 203 P CB 0.632 32.067 31.700 -0.442 0.000 0.782 204 E N 0.191 120.268 120.200 -0.206 0.000 2.153 204 E HA -0.147 4.203 4.350 0.000 0.000 0.194 204 E C 1.610 178.157 176.600 -0.089 0.000 0.988 204 E CA 0.977 57.304 56.400 -0.121 0.000 0.811 204 E CB -0.865 28.773 29.700 -0.104 0.000 0.746 204 E HN 0.271 nan 8.360 nan 0.000 0.466 205 D N -0.015 120.329 120.400 -0.095 0.000 2.311 205 D HA -0.126 4.514 4.640 0.000 0.000 0.212 205 D C 1.071 177.346 176.300 -0.042 0.000 0.972 205 D CA 0.867 54.837 54.000 -0.050 0.000 0.887 205 D CB 0.111 40.890 40.800 -0.034 0.000 0.915 205 D HN 0.264 nan 8.370 nan 0.000 0.497 206 L N -0.918 120.269 121.223 -0.061 0.000 2.769 206 L HA 0.276 4.616 4.340 0.000 0.000 0.240 206 L C 1.232 178.073 176.870 -0.048 0.000 1.163 206 L CA -0.067 54.741 54.840 -0.054 0.000 0.962 206 L CB 0.347 42.375 42.059 -0.051 0.000 1.258 206 L HN -0.033 nan 8.230 nan 0.000 0.513 207 G N 1.398 110.169 108.800 -0.048 0.000 2.198 207 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 207 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 207 G C 0.091 174.964 174.900 -0.044 0.000 1.025 207 G CA 0.460 45.536 45.100 -0.041 0.000 0.769 207 G HN 0.315 nan 8.290 nan 0.000 0.507 208 V N -4.812 115.068 119.914 -0.057 0.000 3.102 208 V HA 0.944 5.064 4.120 0.000 0.000 0.312 208 V C 1.024 177.075 176.094 -0.070 0.000 1.135 208 V CA -0.143 62.126 62.300 -0.052 0.000 1.022 208 V CB 1.238 33.037 31.823 -0.040 0.000 1.056 208 V HN 1.218 nan 8.190 nan 0.000 0.436 209 A N 0.336 123.122 122.820 -0.058 0.000 2.067 209 A HA 0.316 4.636 4.320 0.000 0.000 0.217 209 A C 0.636 178.175 177.584 -0.077 0.000 1.156 209 A CA 1.743 53.740 52.037 -0.066 0.000 0.683 209 A CB -0.528 18.443 19.000 -0.047 0.000 0.808 209 A HN 1.092 nan 8.150 nan 0.000 0.455 210 D N -2.983 117.386 120.400 -0.053 0.000 2.648 210 D HA 0.517 5.157 4.640 0.000 0.000 0.244 210 D C -1.852 174.468 176.300 0.033 0.000 1.244 210 D CA -0.343 53.648 54.000 -0.015 0.000 0.772 210 D CB 1.279 42.081 40.800 0.003 0.000 1.379 210 D HN 0.020 nan 8.370 nan 0.000 0.428 211 L N 1.440 122.742 121.223 0.133 0.000 2.438 211 L HA 0.575 4.915 4.340 0.000 0.000 0.270 211 L C -1.195 175.757 176.870 0.136 0.000 0.972 211 L CA -0.306 54.618 54.840 0.139 0.000 0.831 211 L CB 1.647 43.842 42.059 0.227 0.000 1.273 211 L HN 0.350 nan 8.230 nan 0.000 0.405 212 K N 4.714 125.157 120.400 0.071 0.000 2.203 212 K HA 0.583 4.903 4.320 0.000 0.000 0.251 212 K C -1.002 175.617 176.600 0.032 0.000 0.944 212 K CA -0.872 55.454 56.287 0.064 0.000 0.829 212 K CB 1.772 34.298 32.500 0.043 0.000 1.125 212 K HN 0.517 nan 8.250 nan 0.000 0.430 213 L N 1.744 122.992 121.223 0.041 0.000 2.559 213 L HA -0.037 4.303 4.340 0.000 0.000 0.274 213 L C 1.315 178.187 176.870 0.004 0.000 1.205 213 L CA 1.010 55.859 54.840 0.015 0.000 0.907 213 L CB -0.166 41.914 42.059 0.034 0.000 1.153 213 L HN 1.134 nan 8.230 nan 0.000 0.490 214 G N 1.591 110.386 108.800 -0.009 0.000 2.213 214 G HA2 -0.221 3.739 3.960 0.000 0.000 0.236 214 G HA3 -0.221 3.739 3.960 0.000 0.000 0.236 214 G C 0.099 174.994 174.900 -0.010 0.000 0.991 214 G CA -0.312 44.781 45.100 -0.013 0.000 0.629 214 G HN 0.595 nan 8.290 nan 0.000 0.517 215 D N 0.533 120.927 120.400 -0.010 0.000 2.414 215 D HA 0.455 5.095 4.640 0.000 0.000 0.242 215 D C 0.892 177.190 176.300 -0.005 0.000 1.129 215 D CA 0.149 54.146 54.000 -0.006 0.000 0.885 215 D CB 0.809 41.606 40.800 -0.004 0.000 1.198 215 D HN 0.337 nan 8.370 nan 0.000 0.437 216 I N 1.970 122.543 120.570 0.004 0.000 2.342 216 I HA 0.218 4.388 4.170 0.000 0.000 0.291 216 I C 0.277 176.388 176.117 -0.010 0.000 1.010 216 I CA -0.487 60.815 61.300 0.003 0.000 1.308 216 I CB 1.055 39.064 38.000 0.015 0.000 1.400 216 I HN 0.065 nan 8.210 nan 0.000 0.488 217 V N 2.871 122.773 119.914 -0.019 0.000 3.130 217 V HA 0.966 5.086 4.120 0.000 0.000 0.310 217 V C -0.404 175.670 176.094 -0.033 0.000 1.158 217 V CA -0.865 61.416 62.300 -0.032 0.000 1.029 217 V CB 1.684 33.477 31.823 -0.050 0.000 1.057 217 V HN 0.759 nan 8.190 nan 0.000 0.436 218 A N 2.701 125.497 122.820 -0.041 0.000 2.325 218 A HA 0.919 5.239 4.320 0.000 0.000 0.333 218 A C -0.577 176.969 177.584 -0.063 0.000 1.155 218 A CA -0.768 51.245 52.037 -0.040 0.000 0.814 218 A CB 0.838 19.816 19.000 -0.037 0.000 1.206 218 A HN 0.929 nan 8.150 nan 0.000 0.482 219 I N 1.918 122.455 120.570 -0.054 0.000 2.382 219 I HA 0.204 4.374 4.170 0.000 0.000 0.286 219 I C -0.096 175.980 176.117 -0.068 0.000 1.002 219 I CA -0.169 61.076 61.300 -0.093 0.000 1.135 219 I CB 1.697 39.656 38.000 -0.069 0.000 1.288 219 I HN 0.708 nan 8.210 nan 0.000 0.448 220 Q N 5.255 124.996 119.800 -0.097 0.000 2.288 220 Q HA 0.155 4.495 4.340 0.000 0.000 0.254 220 Q C -0.366 175.609 176.000 -0.041 0.000 0.932 220 Q CA -0.233 55.536 55.803 -0.056 0.000 0.902 220 Q CB 0.790 29.501 28.738 -0.046 0.000 1.203 220 Q HN 0.531 nan 8.270 nan 0.000 0.415 221 D N 0.835 121.222 120.400 -0.021 0.000 2.981 221 D HA -0.184 4.456 4.640 0.000 0.000 0.223 221 D C -0.802 175.544 176.300 0.077 0.000 1.151 221 D CA 1.139 55.097 54.000 -0.070 0.000 0.827 221 D CB -1.231 39.527 40.800 -0.070 0.000 1.101 221 D HN 0.625 nan 8.370 nan 0.000 0.426 222 H N 0.182 119.228 119.070 -0.040 0.000 2.547 222 H HA 0.365 4.921 4.556 0.000 0.000 0.342 222 H C -0.515 174.806 175.328 -0.011 0.000 1.048 222 H CA -0.856 55.200 56.048 0.014 0.000 1.204 222 H CB 1.686 31.527 29.762 0.132 0.000 1.493 222 H HN -0.080 nan 8.280 nan 0.000 0.511 223 D N 1.936 122.347 120.400 0.019 0.000 2.198 223 D HA 0.089 4.729 4.640 0.000 0.000 0.245 223 D C -0.058 176.207 176.300 -0.058 0.000 1.079 223 D CA -0.389 53.596 54.000 -0.024 0.000 0.854 223 D CB 0.834 41.607 40.800 -0.045 0.000 1.148 223 D HN 0.450 nan 8.370 nan 0.000 0.456 224 N N 2.540 121.204 118.700 -0.061 0.000 2.480 224 N HA 0.062 4.802 4.740 0.000 0.000 0.281 224 N C 0.298 175.707 175.510 -0.168 0.000 1.381 224 N CA -0.068 52.921 53.050 -0.102 0.000 0.903 224 N CB 1.030 39.489 38.487 -0.046 0.000 1.274 224 N HN 0.246 nan 8.380 nan 0.000 0.505 225 S N -0.127 115.434 115.700 -0.232 0.000 2.383 225 S HA -0.009 4.461 4.470 0.000 0.000 0.227 225 S C 0.658 174.749 174.600 -0.848 0.000 1.026 225 S CA 1.324 59.204 58.200 -0.534 0.000 0.981 225 S CB 0.191 63.046 63.200 -0.574 0.000 0.818 225 S HN 0.418 nan 8.310 nan 0.000 0.472 226 Y N 0.051 120.321 120.300 -0.051 0.000 2.888 226 Y HA 0.487 5.037 4.550 0.000 0.000 0.125 226 Y C 1.622 177.484 175.900 -0.064 0.000 0.880 226 Y CA -0.591 57.479 58.100 -0.049 0.000 1.860 226 Y CB -0.877 37.559 38.460 -0.042 0.000 1.224 226 Y HN 0.171 nan 8.280 nan 0.000 0.288 227 G N 0.890 109.746 108.800 0.094 0.000 2.667 227 G HA2 0.372 4.332 3.960 0.000 0.000 0.250 227 G HA3 0.372 4.332 3.960 0.000 0.000 0.250 227 G C -0.876 173.960 174.900 -0.107 0.000 1.212 227 G CA -0.283 44.808 45.100 -0.015 0.000 0.874 227 G HN 0.073 nan 8.290 nan 0.000 0.561 228 V N 0.749 120.555 119.914 -0.181 0.000 2.498 228 V HA 0.542 4.662 4.120 0.000 0.000 0.279 228 V C 1.217 177.060 176.094 -0.419 0.000 1.048 228 V CA 1.107 63.187 62.300 -0.365 0.000 0.967 228 V CB 0.637 32.182 31.823 -0.463 0.000 0.988 228 V HN 1.780 nan 8.190 nan 0.000 0.473 229 G N 3.959 112.454 108.800 -0.508 0.000 2.171 229 G HA2 -0.251 3.709 3.960 0.000 0.000 0.238 229 G HA3 -0.251 3.709 3.960 0.000 0.000 0.238 229 G C 0.088 174.648 174.900 -0.567 0.000 1.039 229 G CA 0.327 45.084 45.100 -0.571 0.000 0.759 229 G HN 0.876 nan 8.290 nan 0.000 0.501 230 K N 0.328 120.516 120.400 -0.353 0.000 2.378 230 K HA 0.396 4.716 4.320 0.000 0.000 0.288 230 K C 0.491 176.974 176.600 -0.196 0.000 1.057 230 K CA -0.850 55.316 56.287 -0.201 0.000 0.971 230 K CB 0.027 32.472 32.500 -0.091 0.000 0.975 230 K HN 0.333 nan 8.250 nan 0.000 0.475 231 Y N 4.883 125.085 120.300 -0.163 0.000 2.544 231 Y HA 0.073 4.623 4.550 0.000 0.000 0.330 231 Y C -0.453 175.474 175.900 0.045 0.000 1.136 231 Y CA 0.370 58.494 58.100 0.040 0.000 1.417 231 Y CB 0.493 39.013 38.460 0.100 0.000 1.229 231 Y HN 0.662 nan 8.280 nan 0.000 0.532 232 R N 5.655 125.747 120.500 -0.680 0.000 2.542 232 R HA 0.215 4.555 4.340 0.000 0.000 0.284 232 R C -1.524 174.441 176.300 -0.558 0.000 1.167 232 R CA -1.024 54.781 56.100 -0.493 0.000 1.000 232 R CB 0.788 30.977 30.300 -0.185 0.000 1.229 232 R HN 0.623 nan 8.270 nan 0.000 0.416 233 K N 2.518 122.624 120.400 -0.491 0.000 2.436 233 K HA 0.177 4.497 4.320 0.000 0.000 0.282 233 K C 0.852 177.369 176.600 -0.138 0.000 1.044 233 K CA 1.866 57.998 56.287 -0.257 0.000 1.028 233 K CB 0.395 32.869 32.500 -0.043 0.000 0.919 233 K HN 0.773 nan 8.250 nan 0.000 0.474 234 G N 2.146 110.883 108.800 -0.106 0.000 2.194 234 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 234 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 234 G C 0.303 175.165 174.900 -0.063 0.000 0.987 234 G CA 0.002 45.064 45.100 -0.063 0.000 0.635 234 G HN 0.968 nan 8.290 nan 0.000 0.520 235 A N -0.663 122.105 122.820 -0.086 0.000 2.406 235 A HA 0.759 5.079 4.320 0.000 0.000 0.243 235 A C 0.398 177.963 177.584 -0.032 0.000 1.082 235 A CA 0.716 52.720 52.037 -0.055 0.000 0.786 235 A CB 1.354 20.320 19.000 -0.056 0.000 1.029 235 A HN 1.803 nan 8.150 nan 0.000 0.495 236 V N 0.756 120.660 119.914 -0.016 0.000 3.012 236 V HA 0.703 4.823 4.120 0.000 0.000 0.307 236 V C -0.421 175.679 176.094 0.010 0.000 1.166 236 V CA -0.235 62.061 62.300 -0.006 0.000 0.974 236 V CB 2.498 34.306 31.823 -0.025 0.000 1.040 236 V HN 1.074 nan 8.190 nan 0.000 0.428 237 S N 5.953 121.671 115.700 0.030 0.000 2.568 237 S HA 0.762 5.232 4.470 0.000 0.000 0.293 237 S C -1.135 173.480 174.600 0.025 0.000 1.089 237 S CA -0.570 57.655 58.200 0.042 0.000 0.945 237 S CB 1.674 64.937 63.200 0.104 0.000 1.077 237 S HN 0.628 nan 8.310 nan 0.000 0.485 238 I N 1.946 122.531 120.570 0.025 0.000 2.441 238 I HA 0.707 4.877 4.170 0.000 0.000 0.295 238 I C 0.645 176.781 176.117 0.032 0.000 0.994 238 I CA -0.265 61.045 61.300 0.018 0.000 1.144 238 I CB 1.085 39.096 38.000 0.019 0.000 1.314 238 I HN 0.793 nan 8.210 nan 0.000 0.445 239 G N 4.324 113.134 108.800 0.017 0.000 2.694 239 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 239 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 239 G C -1.737 173.166 174.900 0.005 0.000 1.386 239 G CA -0.424 44.688 45.100 0.021 0.000 0.872 239 G HN 0.278 nan 8.290 nan 0.000 0.475 240 V N 0.403 120.321 119.914 0.007 0.000 2.459 240 V HA 0.404 4.524 4.120 0.000 0.000 0.295 240 V C 0.200 176.276 176.094 -0.031 0.000 1.029 240 V CA -0.747 61.551 62.300 -0.002 0.000 0.874 240 V CB 1.656 33.489 31.823 0.017 0.000 0.985 240 V HN 0.571 nan 8.190 nan 0.000 0.438 241 V N 5.857 125.742 119.914 -0.048 0.000 2.479 241 V HA 0.098 4.218 4.120 0.000 0.000 0.281 241 V C 0.975 177.022 176.094 -0.078 0.000 1.031 241 V CA 0.668 62.913 62.300 -0.092 0.000 1.038 241 V CB 1.237 33.011 31.823 -0.083 0.000 0.981 241 V HN 0.862 nan 8.190 nan 0.000 0.478 242 V N 1.696 121.538 119.914 -0.120 0.000 3.612 242 V HA 0.411 4.531 4.120 0.000 0.000 0.268 242 V C 0.294 176.388 176.094 -0.001 0.000 1.365 242 V CA 0.740 63.016 62.300 -0.041 0.000 1.044 242 V CB -0.405 31.429 31.823 0.019 0.000 0.820 242 V HN 1.029 nan 8.190 nan 0.000 0.444 243 H N -0.727 118.287 119.070 -0.093 0.000 3.008 243 H HA 0.796 5.352 4.556 0.000 0.000 0.354 243 H C -0.118 175.121 175.328 -0.150 0.000 1.252 243 H CA -0.241 55.734 56.048 -0.123 0.000 1.117 243 H CB 0.961 30.616 29.762 -0.179 0.000 1.857 243 H HN 0.228 nan 8.280 nan 0.000 0.547 244 S N 1.025 116.793 115.700 0.113 0.000 2.606 244 S HA 0.542 5.013 4.470 0.000 0.000 0.257 244 S C 0.696 175.262 174.600 -0.056 0.000 1.327 244 S CA -0.422 57.779 58.200 0.002 0.000 0.984 244 S CB 0.148 63.364 63.200 0.027 0.000 0.941 244 S HN 1.104 nan 8.310 nan 0.000 0.576 245 A N 0.103 122.786 122.820 -0.229 0.000 2.429 245 A HA 0.489 4.809 4.320 0.000 0.000 0.242 245 A C 0.350 177.859 177.584 -0.126 0.000 1.088 245 A CA -0.386 51.487 52.037 -0.273 0.000 0.784 245 A CB -0.815 17.950 19.000 -0.391 0.000 1.038 245 A HN 1.002 nan 8.150 nan 0.000 0.501 246 C N -0.573 118.660 119.300 -0.111 0.000 2.889 246 C HA 0.576 5.036 4.460 0.000 0.000 0.307 246 C C 1.650 176.649 174.990 0.013 0.000 1.251 246 C CA 0.055 59.004 59.018 -0.115 0.000 1.593 246 C CB 1.343 28.896 27.740 -0.313 0.000 2.104 246 C HN 0.990 nan 8.230 nan 0.000 0.476 247 V N -0.902 119.039 119.914 0.046 0.000 3.307 247 V HA 0.145 4.266 4.120 0.000 0.000 0.253 247 V C 0.758 176.903 176.094 0.085 0.000 1.149 247 V CA 0.707 63.050 62.300 0.071 0.000 1.112 247 V CB -0.495 31.372 31.823 0.072 0.000 0.777 247 V HN 0.716 nan 8.190 nan 0.000 0.464 248 S N 1.736 117.495 115.700 0.097 0.000 2.584 248 S HA 0.712 5.182 4.470 0.000 0.000 0.273 248 S C 0.601 175.321 174.600 0.201 0.000 1.311 248 S CA 0.096 58.374 58.200 0.130 0.000 1.034 248 S CB 1.171 64.427 63.200 0.093 0.000 0.939 248 S HN 0.975 nan 8.310 nan 0.000 0.513 249 A N 1.494 124.415 122.820 0.169 0.000 2.584 249 A HA 0.436 4.756 4.320 0.000 0.000 0.239 249 A C 1.548 179.250 177.584 0.197 0.000 1.043 249 A CA 0.397 52.524 52.037 0.150 0.000 0.756 249 A CB -1.187 17.878 19.000 0.107 0.000 0.963 249 A HN 1.896 nan 8.150 nan 0.000 0.511 250 G N 1.555 110.422 108.800 0.111 0.000 2.184 250 G HA2 -0.206 3.754 3.960 0.000 0.000 0.264 250 G HA3 -0.206 3.754 3.960 0.000 0.000 0.264 250 G C 0.231 175.070 174.900 -0.101 0.000 0.975 250 G CA 0.652 45.760 45.100 0.012 0.000 0.642 250 G HN 1.092 nan 8.290 nan 0.000 0.536 251 H N -0.179 118.938 119.070 0.079 0.000 2.676 251 H HA 0.700 5.256 4.556 0.000 0.000 0.352 251 H C 0.641 175.965 175.328 -0.006 0.000 1.193 251 H CA 0.329 56.415 56.048 0.063 0.000 1.243 251 H CB 1.897 31.714 29.762 0.092 0.000 1.751 251 H HN 0.891 nan 8.280 nan 0.000 0.567 252 G N 0.347 109.190 108.800 0.071 0.000 2.325 252 G HA2 0.099 4.059 3.960 0.000 0.000 0.295 252 G HA3 0.099 4.059 3.960 0.000 0.000 0.295 252 G C -3.157 171.674 174.900 -0.115 0.000 1.274 252 G CA -1.021 44.057 45.100 -0.036 0.000 0.857 252 G HN 0.242 nan 8.290 nan 0.000 0.499 253 P HA 0.318 nan 4.420 nan 0.000 0.261 253 P C 0.622 177.584 177.300 -0.563 0.000 1.183 253 P CA 0.694 63.542 63.100 -0.419 0.000 0.761 253 P CB 0.711 32.213 31.700 -0.330 0.000 0.785 254 G N 2.459 110.538 108.800 -1.201 0.000 2.503 254 G HA2 0.443 4.403 3.960 0.000 0.000 0.257 254 G HA3 0.443 4.403 3.960 0.000 0.000 0.257 254 G C -0.883 173.800 174.900 -0.362 0.000 1.214 254 G CA -0.254 44.414 45.100 -0.721 0.000 0.839 254 G HN 0.359 nan 8.290 nan 0.000 0.559 255 V N 1.495 121.297 119.914 -0.186 0.000 2.588 255 V HA 0.348 4.468 4.120 0.000 0.000 0.304 255 V C -0.180 175.934 176.094 0.033 0.000 1.042 255 V CA -0.711 61.527 62.300 -0.104 0.000 0.877 255 V CB 1.898 33.621 31.823 -0.167 0.000 0.996 255 V HN 0.530 nan 8.190 nan 0.000 0.425 256 V N 5.443 125.384 119.914 0.046 0.000 2.370 256 V HA 0.335 4.455 4.120 0.000 0.000 0.279 256 V C 0.135 176.280 176.094 0.085 0.000 1.029 256 V CA -0.539 61.816 62.300 0.091 0.000 0.870 256 V CB 1.836 33.704 31.823 0.075 0.000 0.984 256 V HN 0.641 nan 8.190 nan 0.000 0.451 257 V N 6.969 126.951 119.914 0.114 0.000 2.572 257 V HA 0.148 4.268 4.120 0.000 0.000 0.291 257 V C 1.062 177.183 176.094 0.045 0.000 1.039 257 V CA 0.455 62.811 62.300 0.093 0.000 1.055 257 V CB 1.028 32.915 31.823 0.106 0.000 0.969 257 V HN 0.897 nan 8.190 nan 0.000 0.482 258 I N 1.547 122.140 120.570 0.039 0.000 4.288 258 I HA 0.518 4.688 4.170 0.000 0.000 0.331 258 I C 0.320 176.447 176.117 0.016 0.000 1.322 258 I CA 0.337 61.653 61.300 0.027 0.000 1.149 258 I CB 0.489 38.528 38.000 0.065 0.000 1.112 258 I HN 0.579 nan 8.210 nan 0.000 0.403 259 M N 0.876 120.488 119.600 0.020 0.000 2.414 259 M HA 0.502 4.982 4.480 0.000 0.000 0.287 259 M C -1.605 174.692 176.300 -0.005 0.000 1.181 259 M CA -0.127 55.178 55.300 0.008 0.000 0.933 259 M CB 2.469 35.104 32.600 0.058 0.000 1.732 259 M HN 0.035 nan 8.290 nan 0.000 0.486 260 T N 2.269 116.805 114.554 -0.030 0.000 2.932 260 T HA 0.925 5.275 4.350 0.000 0.000 0.318 260 T C -0.747 173.928 174.700 -0.042 0.000 1.265 260 T CA 0.496 62.577 62.100 -0.032 0.000 1.036 260 T CB 1.875 70.714 68.868 -0.049 0.000 1.209 260 T HN 1.204 nan 8.240 nan 0.000 0.484 261 G N 2.552 111.332 108.800 -0.033 0.000 2.404 261 G HA2 0.345 4.305 3.960 0.000 0.000 0.253 261 G HA3 0.345 4.305 3.960 0.000 0.000 0.253 261 G C -1.795 173.089 174.900 -0.027 0.000 1.253 261 G CA -0.348 44.734 45.100 -0.031 0.000 0.917 261 G HN 0.847 nan 8.290 nan 0.000 0.480 262 D N -0.294 120.092 120.400 -0.024 0.000 2.193 262 D HA 0.437 5.077 4.640 0.000 0.000 0.249 262 D C 1.671 177.951 176.300 -0.032 0.000 1.034 262 D CA 0.152 54.137 54.000 -0.026 0.000 0.902 262 D CB 1.458 42.248 40.800 -0.018 0.000 1.182 262 D HN 0.558 nan 8.370 nan 0.000 0.436 263 E N 1.109 121.288 120.200 -0.035 0.000 2.267 263 E HA -0.223 4.127 4.350 0.000 0.000 0.197 263 E C 1.216 177.789 176.600 -0.045 0.000 0.998 263 E CA 1.167 57.542 56.400 -0.042 0.000 0.830 263 E CB -0.176 29.501 29.700 -0.037 0.000 0.751 263 E HN 0.369 nan 8.360 nan 0.000 0.491 264 S N 0.361 116.041 115.700 -0.032 0.000 2.453 264 S HA -0.007 4.463 4.470 0.000 0.000 0.231 264 S C 1.690 176.273 174.600 -0.028 0.000 1.005 264 S CA 0.375 58.559 58.200 -0.027 0.000 0.949 264 S CB 0.163 63.355 63.200 -0.013 0.000 0.774 264 S HN 0.115 nan 8.310 nan 0.000 0.510 265 K N 0.573 120.955 120.400 -0.029 0.000 2.350 265 K HA 0.434 4.754 4.320 0.000 0.000 0.196 265 K C 0.315 176.871 176.600 -0.073 0.000 1.084 265 K CA 0.234 56.507 56.287 -0.024 0.000 0.967 265 K CB 0.175 32.681 32.500 0.010 0.000 0.950 265 K HN 0.431 nan 8.250 nan 0.000 0.512 266 I N 2.294 122.816 120.570 -0.080 0.000 2.339 266 I HA 0.193 4.363 4.170 0.000 0.000 0.290 266 I C -0.928 175.111 176.117 -0.130 0.000 0.994 266 I CA -0.924 60.314 61.300 -0.103 0.000 1.191 266 I CB 1.233 39.193 38.000 -0.066 0.000 1.343 266 I HN -0.251 nan 8.210 nan 0.000 0.458 267 L N 9.161 130.266 121.223 -0.198 0.000 2.353 267 L HA 0.477 4.817 4.340 0.000 0.000 0.270 267 L C -2.412 174.373 176.870 -0.142 0.000 1.003 267 L CA -1.567 53.143 54.840 -0.217 0.000 0.862 267 L CB 1.037 42.842 42.059 -0.423 0.000 1.221 267 L HN 0.285 nan 8.230 nan 0.000 0.430 268 P HA 0.202 nan 4.420 nan 0.000 0.276 268 P C -0.818 176.469 177.300 -0.021 0.000 1.235 268 P CA -0.265 62.809 63.100 -0.044 0.000 0.772 268 P CB 0.745 32.422 31.700 -0.038 0.000 0.871 269 E N 2.228 122.429 120.200 0.002 0.000 2.145 269 E HA 0.154 4.504 4.350 0.000 0.000 0.262 269 E C -0.222 176.381 176.600 0.006 0.000 0.883 269 E CA -0.595 55.818 56.400 0.022 0.000 0.748 269 E CB 1.462 31.196 29.700 0.056 0.000 1.140 269 E HN 0.478 nan 8.360 nan 0.000 0.417 270 E N 2.563 122.763 120.200 0.000 0.000 2.376 270 E HA 0.221 4.571 4.350 0.000 0.000 0.266 270 E C -0.271 176.327 176.600 -0.004 0.000 1.009 270 E CA -0.386 56.011 56.400 -0.005 0.000 0.902 270 E CB 0.639 30.334 29.700 -0.009 0.000 0.972 270 E HN 0.310 nan 8.360 nan 0.000 0.439 271 V N 0.933 120.845 119.914 -0.005 0.000 3.158 271 V HA 0.340 4.460 4.120 0.000 0.000 0.311 271 V C 0.840 176.930 176.094 -0.007 0.000 1.181 271 V CA -0.744 61.553 62.300 -0.005 0.000 1.054 271 V CB 1.735 33.557 31.823 -0.002 0.000 1.085 271 V HN 0.861 nan 8.190 nan 0.000 0.446 272 E N 0.095 120.290 120.200 -0.008 0.000 2.107 272 E HA 0.050 4.400 4.350 0.000 0.000 0.191 272 E C 0.908 177.502 176.600 -0.011 0.000 0.982 272 E CA 0.841 57.235 56.400 -0.010 0.000 0.809 272 E CB 0.312 30.005 29.700 -0.011 0.000 0.756 272 E HN 0.594 nan 8.360 nan 0.000 0.459 273 R N -1.203 119.292 120.500 -0.009 0.000 2.584 273 R HA 0.557 4.897 4.340 0.000 0.000 0.276 273 R C -2.055 174.244 176.300 -0.002 0.000 1.046 273 R CA -0.151 55.941 56.100 -0.013 0.000 0.906 273 R CB 2.029 32.314 30.300 -0.024 0.000 1.215 273 R HN -0.036 nan 8.270 nan 0.000 0.449 274 A N 4.120 126.939 122.820 -0.002 0.000 2.599 274 A HA 0.293 4.613 4.320 0.000 0.000 0.300 274 A C -1.812 175.781 177.584 0.015 0.000 1.151 274 A CA -0.729 51.326 52.037 0.030 0.000 0.883 274 A CB 0.746 19.763 19.000 0.029 0.000 1.480 274 A HN 0.643 nan 8.150 nan 0.000 0.401 275 N N 2.449 121.136 118.700 -0.022 0.000 2.397 275 N HA 0.300 5.040 4.740 0.000 0.000 0.291 275 N C 0.898 176.334 175.510 -0.123 0.000 1.065 275 N CA -0.373 52.640 53.050 -0.061 0.000 0.884 275 N CB 1.781 40.212 38.487 -0.093 0.000 1.551 275 N HN 0.705 nan 8.380 nan 0.000 0.487 276 I N 1.161 121.713 120.570 -0.029 0.000 2.567 276 I HA -0.136 4.034 4.170 0.000 0.000 0.257 276 I C 1.728 177.753 176.117 -0.153 0.000 1.184 276 I CA 1.205 62.512 61.300 0.011 0.000 1.451 276 I CB -0.172 37.856 38.000 0.046 0.000 1.089 276 I HN 0.391 nan 8.210 nan 0.000 0.441 277 S N 0.728 116.310 115.700 -0.197 0.000 2.442 277 S HA -0.166 4.304 4.470 0.000 0.000 0.236 277 S C 1.403 175.817 174.600 -0.310 0.000 1.007 277 S CA 1.149 59.207 58.200 -0.237 0.000 0.965 277 S CB -0.625 62.461 63.200 -0.190 0.000 0.773 277 S HN 0.505 nan 8.310 nan 0.000 0.504 278 D N 0.783 120.885 120.400 -0.498 0.000 2.350 278 D HA -0.019 4.621 4.640 0.000 0.000 0.216 278 D C 0.134 176.044 176.300 -0.650 0.000 0.968 278 D CA 0.881 54.505 54.000 -0.627 0.000 0.894 278 D CB -0.197 40.114 40.800 -0.814 0.000 0.909 278 D HN 0.698 nan 8.370 nan 0.000 0.520 279 Y N -0.303 119.927 120.300 -0.118 0.000 2.696 279 Y HA 0.410 4.960 4.550 0.000 0.000 0.260 279 Y C 0.558 176.319 175.900 -0.233 0.000 1.165 279 Y CA -0.346 57.669 58.100 -0.141 0.000 1.189 279 Y CB 0.276 38.655 38.460 -0.135 0.000 1.180 279 Y HN -0.237 nan 8.280 nan 0.000 0.538 280 L N 0.000 121.121 121.223 -0.169 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.649 54.840 -0.319 0.000 0.813 280 L CB 0.000 41.824 42.059 -0.391 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502