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_D 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 0.000 174.638 174.900 -0.437 0.000 0.946 -1 G CA 0.000 44.888 45.100 -0.354 0.000 0.502 0 H N -0.902 118.170 119.070 0.003 0.000 2.771 0 H HA 0.635 5.191 4.556 0.000 0.000 0.367 0 H C 0.347 175.700 175.328 0.042 0.000 1.172 0 H CA -0.867 55.184 56.048 0.006 0.000 1.186 0 H CB 1.791 31.557 29.762 0.006 0.000 1.790 0 H HN 0.420 nan 8.280 nan 0.000 0.556 1 M N 1.265 120.990 119.600 0.209 0.000 2.248 1 M HA 0.123 4.603 4.480 0.000 0.000 0.337 1 M C 0.268 176.668 176.300 0.167 0.000 1.121 1 M CA 0.408 55.821 55.300 0.189 0.000 1.155 1 M CB 0.508 33.246 32.600 0.230 0.000 1.514 1 M HN 0.351 nan 8.290 nan 0.000 0.452 2 R N 1.629 122.206 120.500 0.129 0.000 2.401 2 R HA 0.160 4.500 4.340 0.000 0.000 0.299 2 R C -0.084 176.263 176.300 0.078 0.000 1.064 2 R CA 0.261 56.414 56.100 0.089 0.000 1.000 2 R CB 0.263 30.595 30.300 0.053 0.000 0.973 2 R HN 0.736 nan 8.270 nan 0.000 0.438 3 T N -1.067 113.521 114.554 0.057 0.000 2.901 3 T HA 0.156 4.507 4.350 0.000 0.000 0.293 3 T C 0.495 175.204 174.700 0.014 0.000 1.084 3 T CA -1.133 60.978 62.100 0.020 0.000 1.008 3 T CB 1.387 70.248 68.868 -0.012 0.000 1.170 3 T HN 0.578 nan 8.240 nan 0.000 0.509 4 N N 0.512 119.208 118.700 -0.007 0.000 2.416 4 N HA -0.016 4.724 4.740 0.000 0.000 0.215 4 N C 1.098 176.619 175.510 0.019 0.000 1.208 4 N CA -0.323 52.731 53.050 0.006 0.000 0.834 4 N CB -0.305 38.179 38.487 -0.004 0.000 1.072 4 N HN 0.935 nan 8.380 nan 0.000 0.472 5 K N -0.299 120.115 120.400 0.023 0.000 2.211 5 K HA -0.131 4.189 4.320 0.000 0.000 0.204 5 K C 0.300 177.005 176.600 0.175 0.000 1.047 5 K CA 1.315 57.636 56.287 0.058 0.000 0.935 5 K CB -0.006 32.517 32.500 0.039 0.000 0.728 5 K HN -0.099 nan 8.250 nan 0.000 0.452 6 D N 1.070 121.549 120.400 0.132 0.000 2.312 6 D HA -0.054 4.586 4.640 0.000 0.000 0.211 6 D C 1.377 177.741 176.300 0.107 0.000 0.964 6 D CA 0.780 54.856 54.000 0.126 0.000 0.877 6 D CB 0.094 40.944 40.800 0.084 0.000 0.924 6 D HN 0.346 nan 8.370 nan 0.000 0.515 7 R N -0.249 120.306 120.500 0.092 0.000 2.317 7 R HA 0.221 4.561 4.340 0.000 0.000 0.208 7 R C 0.421 176.778 176.300 0.095 0.000 0.914 7 R CA -0.132 56.013 56.100 0.074 0.000 1.060 7 R CB 0.471 30.799 30.300 0.046 0.000 1.015 7 R HN 0.105 nan 8.270 nan 0.000 0.498 8 L N 1.417 122.732 121.223 0.154 0.000 2.397 8 L HA 0.182 4.522 4.340 0.000 0.000 0.271 8 L C 0.158 177.165 176.870 0.229 0.000 1.148 8 L CA -0.526 54.426 54.840 0.187 0.000 0.825 8 L CB 1.197 43.380 42.059 0.206 0.000 1.117 8 L HN -0.195 nan 8.230 nan 0.000 0.456 9 V N 3.706 123.725 119.914 0.176 0.000 2.461 9 V HA 0.268 4.388 4.120 0.000 0.000 0.275 9 V C 0.360 176.567 176.094 0.188 0.000 1.047 9 V CA -0.408 61.974 62.300 0.135 0.000 0.955 9 V CB 1.104 32.977 31.823 0.082 0.000 0.988 9 V HN 0.652 nan 8.190 nan 0.000 0.471 10 R N 4.425 124.979 120.500 0.090 0.000 2.338 10 R HA 0.741 5.081 4.340 0.000 0.000 0.317 10 R C -1.107 175.203 176.300 0.017 0.000 0.968 10 R CA -0.435 55.684 56.100 0.032 0.000 0.849 10 R CB 1.203 31.362 30.300 -0.236 0.000 1.128 10 R HN 0.767 nan 8.270 nan 0.000 0.448 11 I N 2.041 122.639 120.570 0.047 0.000 2.827 11 I HA 0.216 4.386 4.170 0.000 0.000 0.298 11 I C -0.644 175.494 176.117 0.035 0.000 1.235 11 I CA -0.620 60.701 61.300 0.034 0.000 1.021 11 I CB 2.472 40.499 38.000 0.044 0.000 1.259 11 I HN 0.727 nan 8.210 nan 0.000 0.427 12 S N 5.747 121.460 115.700 0.022 0.000 2.488 12 S HA 0.456 4.926 4.470 0.000 0.000 0.278 12 S C -0.637 173.981 174.600 0.029 0.000 1.259 12 S CA -0.550 57.663 58.200 0.022 0.000 1.061 12 S CB 0.824 64.031 63.200 0.013 0.000 0.910 12 S HN 0.347 nan 8.310 nan 0.000 0.491 13 V N 4.892 124.827 119.914 0.035 0.000 2.378 13 V HA 0.479 4.599 4.120 0.000 0.000 0.288 13 V C 0.159 176.273 176.094 0.032 0.000 1.016 13 V CA -0.707 61.615 62.300 0.036 0.000 0.840 13 V CB 1.358 33.209 31.823 0.046 0.000 0.994 13 V HN 0.945 nan 8.190 nan 0.000 0.431 14 V N 2.816 122.746 119.914 0.026 0.000 2.732 14 V HA 1.123 5.243 4.120 0.000 0.000 0.310 14 V C 0.333 176.440 176.094 0.023 0.000 1.053 14 V CA 0.073 62.386 62.300 0.023 0.000 0.957 14 V CB 1.370 33.202 31.823 0.016 0.000 1.018 14 V HN 0.934 nan 8.190 nan 0.000 0.452 15 G N 2.311 111.123 108.800 0.020 0.000 2.731 15 G HA2 0.734 4.694 3.960 0.000 0.000 0.309 15 G HA3 0.734 4.694 3.960 0.000 0.000 0.309 15 G C -1.308 173.595 174.900 0.004 0.000 1.273 15 G CA -0.147 44.962 45.100 0.014 0.000 0.798 15 G HN 1.222 nan 8.290 nan 0.000 0.509 16 E N -1.188 119.007 120.200 -0.008 0.000 2.408 16 E HA 0.538 4.888 4.350 0.000 0.000 0.275 16 E C -1.066 175.509 176.600 -0.042 0.000 0.935 16 E CA -0.990 55.399 56.400 -0.019 0.000 0.775 16 E CB 2.111 31.799 29.700 -0.019 0.000 1.277 16 E HN 0.410 nan 8.360 nan 0.000 0.455 17 I N 1.790 122.332 120.570 -0.046 0.000 2.662 17 I HA 0.129 4.299 4.170 0.000 0.000 0.285 17 I C 0.460 176.519 176.117 -0.097 0.000 1.161 17 I CA 0.070 61.327 61.300 -0.072 0.000 1.415 17 I CB 0.512 38.473 38.000 -0.065 0.000 1.385 17 I HN 0.601 nan 8.210 nan 0.000 0.552 18 A N 9.915 132.635 122.820 -0.167 0.000 2.340 18 A HA 0.551 4.871 4.320 0.000 0.000 0.268 18 A C -2.146 175.364 177.584 -0.123 0.000 1.100 18 A CA -1.345 50.578 52.037 -0.190 0.000 0.803 18 A CB -0.075 18.646 19.000 -0.465 0.000 1.043 18 A HN 0.475 nan 8.150 nan 0.000 0.488 19 P HA 0.263 nan 4.420 nan 0.000 0.272 19 P C -0.148 177.142 177.300 -0.016 0.000 1.240 19 P CA -0.021 63.060 63.100 -0.032 0.000 0.791 19 P CB 0.539 32.233 31.700 -0.011 0.000 0.978 20 A N 2.089 124.905 122.820 -0.007 0.000 2.477 20 A HA 0.196 4.516 4.320 0.000 0.000 0.246 20 A C 0.289 177.885 177.584 0.020 0.000 1.078 20 A CA 0.259 52.302 52.037 0.009 0.000 0.770 20 A CB -0.488 18.516 19.000 0.007 0.000 1.011 20 A HN 0.441 nan 8.150 nan 0.000 0.494 21 K N 1.559 121.980 120.400 0.034 0.000 2.316 21 K HA 0.735 5.055 4.320 0.000 0.000 0.251 21 K C -1.125 175.474 176.600 -0.002 0.000 0.934 21 K CA -0.216 56.084 56.287 0.020 0.000 0.802 21 K CB 2.117 34.638 32.500 0.036 0.000 1.171 21 K HN 0.786 nan 8.250 nan 0.000 0.426 22 M N 2.133 121.725 119.600 -0.013 0.000 2.284 22 M HA 0.313 4.793 4.480 0.000 0.000 0.281 22 M C 0.179 176.464 176.300 -0.025 0.000 1.083 22 M CA -0.505 54.782 55.300 -0.022 0.000 0.965 22 M CB 2.401 34.987 32.600 -0.022 0.000 1.717 22 M HN 0.438 nan 8.290 nan 0.000 0.479 23 R N 0.346 120.829 120.500 -0.028 0.000 2.300 23 R HA 0.235 4.575 4.340 0.000 0.000 0.199 23 R C 0.373 176.665 176.300 -0.014 0.000 0.920 23 R CA 0.160 56.247 56.100 -0.022 0.000 1.046 23 R CB 0.713 30.997 30.300 -0.027 0.000 0.984 23 R HN 0.632 nan 8.270 nan 0.000 0.493 24 S N -0.485 115.206 115.700 -0.016 0.000 2.547 24 S HA 0.274 4.744 4.470 0.000 0.000 0.270 24 S C -2.332 172.231 174.600 -0.061 0.000 1.150 24 S CA -1.293 56.897 58.200 -0.017 0.000 0.850 24 S CB 1.927 65.151 63.200 0.040 0.000 1.118 24 S HN -0.175 nan 8.310 nan 0.000 0.461 25 P HA 0.086 nan 4.420 nan 0.000 0.223 25 P C -0.398 176.767 177.300 -0.226 0.000 1.151 25 P CA 0.875 63.821 63.100 -0.256 0.000 0.787 25 P CB -0.166 31.265 31.700 -0.448 0.000 0.788 26 Y N -0.129 120.176 120.300 0.009 0.000 2.334 26 Y HA 0.377 4.928 4.550 0.000 0.000 0.328 26 Y C 0.961 176.867 175.900 0.009 0.000 1.130 26 Y CA -0.793 57.314 58.100 0.012 0.000 1.163 26 Y CB 1.088 39.555 38.460 0.012 0.000 1.207 26 Y HN -0.262 nan 8.280 nan 0.000 0.471 27 S N 1.831 117.648 115.700 0.194 0.000 2.475 27 S HA 0.567 5.038 4.470 0.000 0.000 0.298 27 S C -0.775 173.882 174.600 0.095 0.000 1.119 27 S CA -0.841 57.426 58.200 0.113 0.000 1.085 27 S CB 1.172 64.425 63.200 0.089 0.000 1.028 27 S HN 0.338 nan 8.310 nan 0.000 0.489 28 V N 3.755 123.707 119.914 0.063 0.000 2.383 28 V HA 0.377 4.497 4.120 0.000 0.000 0.275 28 V C 0.915 177.035 176.094 0.043 0.000 1.036 28 V CA -0.763 61.561 62.300 0.039 0.000 0.889 28 V CB 0.919 32.761 31.823 0.032 0.000 0.985 28 V HN 1.032 nan 8.190 nan 0.000 0.459 29 T N 0.756 115.332 114.554 0.036 0.000 2.816 29 T HA 0.137 4.487 4.350 0.000 0.000 0.282 29 T C 1.484 176.210 174.700 0.044 0.000 0.993 29 T CA 0.236 62.362 62.100 0.044 0.000 0.994 29 T CB 1.159 70.050 68.868 0.038 0.000 1.025 29 T HN 0.835 nan 8.240 nan 0.000 0.529 30 T N -1.499 113.086 114.554 0.052 0.000 2.929 30 T HA -0.064 4.286 4.350 0.000 0.000 0.271 30 T C 1.211 175.933 174.700 0.036 0.000 1.085 30 T CA 1.048 63.179 62.100 0.052 0.000 1.125 30 T CB -0.506 68.397 68.868 0.058 0.000 0.874 30 T HN 0.691 nan 8.240 nan 0.000 0.494 31 E N 1.164 121.382 120.200 0.029 0.000 2.502 31 E HA 0.366 4.716 4.350 0.000 0.000 0.194 31 E C 1.488 178.094 176.600 0.010 0.000 1.062 31 E CA 0.471 56.882 56.400 0.018 0.000 0.867 31 E CB -0.531 29.178 29.700 0.016 0.000 0.888 31 E HN 0.646 nan 8.360 nan 0.000 0.510 32 G N 1.194 110.001 108.800 0.010 0.000 2.160 32 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 32 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 32 G C 0.428 175.317 174.900 -0.019 0.000 1.022 32 G CA 0.634 45.733 45.100 -0.002 0.000 0.741 32 G HN 0.404 nan 8.290 nan 0.000 0.508 33 T N -2.999 111.545 114.554 -0.017 0.000 2.949 33 T HA 0.844 5.194 4.350 0.000 0.000 0.287 33 T C 0.169 174.842 174.700 -0.045 0.000 1.034 33 T CA -0.283 61.794 62.100 -0.037 0.000 1.018 33 T CB 2.593 71.449 68.868 -0.019 0.000 1.135 33 T HN 1.627 nan 8.240 nan 0.000 0.532 34 V N -0.896 118.964 119.914 -0.090 0.000 2.628 34 V HA 0.835 4.955 4.120 0.000 0.000 0.306 34 V C -0.628 175.481 176.094 0.025 0.000 1.045 34 V CA -1.238 61.007 62.300 -0.091 0.000 0.905 34 V CB 1.339 32.910 31.823 -0.420 0.000 0.997 34 V HN 1.022 nan 8.190 nan 0.000 0.436 35 R N 2.390 122.968 120.500 0.130 0.000 2.686 35 R HA 0.742 5.082 4.340 0.000 0.000 0.286 35 R C -1.562 174.871 176.300 0.222 0.000 0.969 35 R CA -0.869 55.324 56.100 0.155 0.000 0.898 35 R CB 2.699 33.061 30.300 0.102 0.000 1.183 35 R HN 0.670 nan 8.270 nan 0.000 0.456 36 V N 5.265 125.289 119.914 0.184 0.000 2.320 36 V HA 0.391 4.511 4.120 0.000 0.000 0.265 36 V C 0.082 176.218 176.094 0.070 0.000 1.048 36 V CA -0.294 62.065 62.300 0.098 0.000 0.865 36 V CB 0.021 31.868 31.823 0.040 0.000 1.043 36 V HN 0.590 nan 8.190 nan 0.000 0.474 37 I N 2.726 123.334 120.570 0.063 0.000 2.994 37 I HA 0.730 4.900 4.170 0.000 0.000 0.306 37 I C -2.891 173.255 176.117 0.049 0.000 1.195 37 I CA -2.780 58.558 61.300 0.063 0.000 1.001 37 I CB 2.212 40.260 38.000 0.080 0.000 1.244 37 I HN 0.249 nan 8.210 nan 0.000 0.437 38 P HA 0.249 nan 4.420 nan 0.000 0.268 38 P C -0.327 176.995 177.300 0.037 0.000 1.208 38 P CA -0.178 62.943 63.100 0.035 0.000 0.777 38 P CB 0.959 32.679 31.700 0.034 0.000 0.875 39 V N 0.483 120.414 119.914 0.027 0.000 6.972 39 V HA 0.364 4.485 4.120 0.000 0.000 0.271 39 V C 0.407 176.520 176.094 0.032 0.000 1.690 39 V CA -0.500 61.821 62.300 0.035 0.000 0.593 39 V CB -0.550 31.285 31.823 0.021 0.000 1.625 39 V HN 0.349 nan 8.190 nan 0.000 0.356 40 L N -0.158 121.088 121.223 0.037 0.000 2.544 40 L HA 1.053 5.393 4.340 0.000 0.000 0.256 40 L C 0.467 177.394 176.870 0.095 0.000 1.097 40 L CA 0.267 55.151 54.840 0.074 0.000 0.812 40 L CB -0.028 42.088 42.059 0.094 0.000 1.440 40 L HN 1.192 nan 8.230 nan 0.000 0.496 41 G N -2.206 106.690 108.800 0.159 0.000 2.728 41 G HA2 0.436 4.397 3.960 0.000 0.000 0.294 41 G HA3 0.436 4.397 3.960 0.000 0.000 0.294 41 G C 0.144 175.027 174.900 -0.027 0.000 1.342 41 G CA -0.351 44.801 45.100 0.088 0.000 0.866 41 G HN 2.562 nan 8.290 nan 0.000 0.534 42 G N -1.780 106.969 108.800 -0.086 0.000 2.782 42 G HA2 0.208 4.168 3.960 0.000 0.000 0.228 42 G HA3 0.208 4.168 3.960 0.000 0.000 0.228 42 G C -0.097 174.710 174.900 -0.154 0.000 1.372 42 G CA 0.130 45.169 45.100 -0.102 0.000 0.862 42 G HN 1.782 nan 8.290 nan 0.000 0.547 43 I N 1.011 121.442 120.570 -0.231 0.000 2.312 43 I HA 0.362 4.532 4.170 0.000 0.000 0.291 43 I C 0.713 176.488 176.117 -0.570 0.000 1.031 43 I CA -0.152 60.900 61.300 -0.412 0.000 1.293 43 I CB 1.431 39.102 38.000 -0.547 0.000 1.403 43 I HN 0.422 nan 8.210 nan 0.000 0.484 44 T N 6.173 120.489 114.554 -0.396 0.000 2.738 44 T HA 0.224 4.574 4.350 0.000 0.000 0.298 44 T C 0.658 175.180 174.700 -0.297 0.000 0.962 44 T CA -0.102 61.822 62.100 -0.293 0.000 0.972 44 T CB 0.362 69.117 68.868 -0.189 0.000 0.928 44 T HN 0.331 nan 8.240 nan 0.000 0.474 45 Y N 2.144 122.414 120.300 -0.050 0.000 2.475 45 Y HA 0.039 4.589 4.550 0.000 0.000 0.289 45 Y C 2.189 178.072 175.900 -0.027 0.000 1.121 45 Y CA 0.300 58.384 58.100 -0.028 0.000 1.257 45 Y CB 0.203 38.654 38.460 -0.015 0.000 1.026 45 Y HN 0.588 nan 8.280 nan 0.000 0.555 46 N N -0.884 117.853 118.700 0.060 0.000 2.238 46 N HA 0.113 4.853 4.740 0.000 0.000 0.235 46 N C -1.087 174.334 175.510 -0.149 0.000 1.209 46 N CA 0.210 53.276 53.050 0.026 0.000 0.879 46 N CB 0.181 38.723 38.487 0.093 0.000 1.136 46 N HN -0.023 nan 8.380 nan 0.000 0.517 47 V N 1.521 121.280 119.914 -0.258 0.000 2.482 47 V HA 0.429 4.549 4.120 0.000 0.000 0.295 47 V C -0.355 175.651 176.094 -0.147 0.000 1.026 47 V CA -0.805 61.257 62.300 -0.397 0.000 0.856 47 V CB 1.617 32.991 31.823 -0.748 0.000 1.001 47 V HN 0.360 nan 8.190 nan 0.000 0.424 48 K N 2.965 123.349 120.400 -0.026 0.000 2.444 48 K HA 0.797 5.117 4.320 0.000 0.000 0.252 48 K C -0.860 175.769 176.600 0.048 0.000 0.993 48 K CA -0.901 55.417 56.287 0.051 0.000 0.847 48 K CB 2.422 34.997 32.500 0.126 0.000 1.340 48 K HN 0.293 nan 8.250 nan 0.000 0.446 49 V N 1.282 121.222 119.914 0.044 0.000 2.788 49 V HA 0.238 4.358 4.120 0.000 0.000 0.307 49 V C 1.121 177.200 176.094 -0.024 0.000 1.069 49 V CA 2.482 64.777 62.300 -0.008 0.000 1.173 49 V CB -0.037 31.756 31.823 -0.051 0.000 0.925 49 V HN 1.135 nan 8.190 nan 0.000 0.492 50 G N 4.417 113.209 108.800 -0.014 0.000 2.284 50 G HA2 -0.200 3.760 3.960 0.000 0.000 0.230 50 G HA3 -0.200 3.760 3.960 0.000 0.000 0.230 50 G C 0.055 174.983 174.900 0.047 0.000 1.021 50 G CA 0.207 45.303 45.100 -0.008 0.000 0.619 50 G HN 0.768 nan 8.290 nan 0.000 0.510 51 D N 0.856 121.314 120.400 0.097 0.000 2.360 51 D HA 0.476 5.116 4.640 0.000 0.000 0.242 51 D C 0.829 177.245 176.300 0.193 0.000 1.184 51 D CA 0.580 54.691 54.000 0.186 0.000 0.930 51 D CB 1.133 42.121 40.800 0.314 0.000 1.161 51 D HN 0.232 nan 8.370 nan 0.000 0.447 52 S N -0.420 115.416 115.700 0.225 0.000 2.560 52 S HA 0.219 4.689 4.470 0.000 0.000 0.284 52 S C 0.925 175.706 174.600 0.302 0.000 1.327 52 S CA -0.121 58.199 58.200 0.201 0.000 1.055 52 S CB 0.729 63.990 63.200 0.102 0.000 0.868 52 S HN 0.432 nan 8.310 nan 0.000 0.506 53 A N 4.369 127.287 122.820 0.163 0.000 2.123 53 A HA 0.265 4.585 4.320 0.000 0.000 0.214 53 A C 0.084 177.601 177.584 -0.112 0.000 1.152 53 A CA 0.460 52.505 52.037 0.015 0.000 0.728 53 A CB -0.159 18.730 19.000 -0.186 0.000 0.814 53 A HN 0.807 nan 8.150 nan 0.000 0.464 54 Y N -2.072 118.293 120.300 0.108 0.000 2.534 54 Y HA 0.503 5.053 4.550 0.000 0.000 0.329 54 Y C 1.478 177.318 175.900 -0.100 0.000 1.154 54 Y CA 0.044 58.165 58.100 0.034 0.000 1.192 54 Y CB 1.438 39.890 38.460 -0.013 0.000 1.275 54 Y HN 0.252 nan 8.280 nan 0.000 0.491 55 G N -0.468 108.374 108.800 0.069 0.000 2.175 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 55 G C -0.643 174.090 174.900 -0.278 0.000 0.982 55 G CA -0.511 44.496 45.100 -0.155 0.000 0.641 55 G HN 0.551 nan 8.290 nan 0.000 0.527 56 W N 0.469 121.798 121.300 0.049 0.000 2.365 56 W HA 0.680 5.340 4.660 0.000 0.000 0.316 56 W C 0.674 177.215 176.519 0.037 0.000 1.164 56 W CA -0.481 56.886 57.345 0.037 0.000 1.204 56 W CB 1.401 30.875 29.460 0.024 0.000 1.213 56 W HN 0.448 nan 8.180 nan 0.000 0.539 57 A N 3.410 126.397 122.820 0.279 0.000 3.030 57 A HA 0.562 4.882 4.320 0.000 0.000 0.273 57 A C 0.364 178.052 177.584 0.174 0.000 1.841 57 A CA 0.539 52.685 52.037 0.181 0.000 1.479 57 A CB -1.039 18.045 19.000 0.140 0.000 1.048 57 A HN 0.771 nan 8.150 nan 0.000 0.612 58 G N -0.115 108.784 108.800 0.165 0.000 2.523 58 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 58 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 58 G C -2.108 172.851 174.900 0.098 0.000 1.450 58 G CA -0.468 44.704 45.100 0.120 0.000 0.790 58 G HN 0.387 nan 8.290 nan 0.000 0.496 59 D N -1.755 118.691 120.400 0.076 0.000 2.787 59 D HA 0.526 5.166 4.640 0.000 0.000 0.246 59 D C 0.170 176.533 176.300 0.105 0.000 1.150 59 D CA -0.373 53.670 54.000 0.073 0.000 0.864 59 D CB 0.804 41.665 40.800 0.102 0.000 1.481 59 D HN 0.684 nan 8.370 nan 0.000 0.509 60 H N 0.791 119.826 119.070 -0.058 0.000 2.741 60 H HA -0.145 4.412 4.556 0.000 0.000 0.305 60 H C -0.367 174.867 175.328 -0.157 0.000 1.169 60 H CA 0.639 56.565 56.048 -0.202 0.000 1.144 60 H CB -1.302 28.314 29.762 -0.244 0.000 1.397 60 H HN 0.107 nan 8.280 nan 0.000 0.409 61 V N 0.802 120.717 119.914 0.001 0.000 2.529 61 V HA -0.004 4.116 4.120 0.000 0.000 0.292 61 V C 1.015 177.091 176.094 -0.030 0.000 1.028 61 V CA 0.393 62.669 62.300 -0.039 0.000 1.074 61 V CB 1.029 32.777 31.823 -0.125 0.000 0.958 61 V HN 0.347 nan 8.190 nan 0.000 0.481 62 E N 7.236 127.429 120.200 -0.012 0.000 2.115 62 E HA 0.302 4.652 4.350 0.000 0.000 0.282 62 E C -2.374 174.208 176.600 -0.031 0.000 0.987 62 E CA -1.838 54.578 56.400 0.027 0.000 0.797 62 E CB 1.244 31.002 29.700 0.097 0.000 1.086 62 E HN 0.520 nan 8.360 nan 0.000 0.397 63 P HA -0.021 nan 4.420 nan 0.000 0.269 63 P C 0.774 178.063 177.300 -0.018 0.000 1.209 63 P CA 0.466 63.535 63.100 -0.051 0.000 0.776 63 P CB 0.887 32.578 31.700 -0.014 0.000 0.876 64 G N 2.014 110.795 108.800 -0.032 0.000 2.583 64 G HA2 -0.243 3.717 3.960 0.000 0.000 0.292 64 G HA3 -0.243 3.717 3.960 0.000 0.000 0.292 64 G C -0.668 174.205 174.900 -0.045 0.000 1.203 64 G CA 0.161 45.253 45.100 -0.014 0.000 0.987 64 G HN 0.576 nan 8.290 nan 0.000 0.554 65 V N 1.348 121.271 119.914 0.015 0.000 2.347 65 V HA 0.565 4.685 4.120 0.000 0.000 0.280 65 V C 0.434 176.526 176.094 -0.003 0.000 1.021 65 V CA 0.085 62.394 62.300 0.015 0.000 0.847 65 V CB 1.286 33.204 31.823 0.159 0.000 0.990 65 V HN 0.792 nan 8.190 nan 0.000 0.444 66 S N 4.145 119.806 115.700 -0.065 0.000 2.513 66 S HA 0.525 4.995 4.470 0.000 0.000 0.276 66 S C -0.169 174.314 174.600 -0.195 0.000 1.254 66 S CA -0.433 57.695 58.200 -0.121 0.000 1.053 66 S CB 1.419 64.491 63.200 -0.213 0.000 0.958 66 S HN 0.473 nan 8.310 nan 0.000 0.491 67 V N 5.580 125.410 119.914 -0.140 0.000 2.409 67 V HA 0.471 4.591 4.120 0.000 0.000 0.291 67 V C 0.091 176.127 176.094 -0.096 0.000 1.020 67 V CA -0.637 61.606 62.300 -0.095 0.000 0.848 67 V CB 1.179 33.001 31.823 -0.001 0.000 0.990 67 V HN 0.948 nan 8.190 nan 0.000 0.430 68 M N 3.862 123.400 119.600 -0.104 0.000 2.762 68 M HA 0.964 5.444 4.480 0.000 0.000 0.306 68 M C 0.030 176.346 176.300 0.027 0.000 1.223 68 M CA -0.589 54.722 55.300 0.017 0.000 0.896 68 M CB 1.794 34.415 32.600 0.034 0.000 1.684 68 M HN 0.512 nan 8.290 nan 0.000 0.491 69 A N 1.024 123.873 122.820 0.050 0.000 2.366 69 A HA 0.332 4.652 4.320 0.000 0.000 0.249 69 A C 0.833 178.428 177.584 0.019 0.000 1.084 69 A CA -0.467 51.589 52.037 0.031 0.000 0.794 69 A CB 0.232 19.252 19.000 0.032 0.000 1.034 69 A HN 1.014 nan 8.150 nan 0.000 0.491 70 R N 0.014 120.522 120.500 0.013 0.000 2.148 70 R HA -0.052 4.288 4.340 0.000 0.000 0.227 70 R C 0.402 176.707 176.300 0.008 0.000 1.103 70 R CA 1.648 57.752 56.100 0.008 0.000 0.983 70 R CB -0.184 30.120 30.300 0.006 0.000 0.874 70 R HN 0.843 nan 8.270 nan 0.000 0.451 71 R N -1.780 118.727 120.500 0.011 0.000 2.728 71 R HA 0.195 4.535 4.340 0.000 0.000 0.274 71 R C -0.309 175.997 176.300 0.010 0.000 1.032 71 R CA -0.874 55.231 56.100 0.009 0.000 0.866 71 R CB 0.687 30.990 30.300 0.006 0.000 1.263 71 R HN -0.292 nan 8.270 nan 0.000 0.475 72 K N 0.669 121.074 120.400 0.007 0.000 2.103 72 K HA -0.187 4.133 4.320 0.000 0.000 0.207 72 K C 0.740 177.344 176.600 0.007 0.000 1.048 72 K CA 2.332 58.623 56.287 0.006 0.000 0.930 72 K CB 0.037 32.538 32.500 0.002 0.000 0.716 72 K HN 0.595 nan 8.250 nan 0.000 0.444 73 E N 0.654 120.858 120.200 0.006 0.000 2.204 73 E HA -0.157 4.193 4.350 0.000 0.000 0.195 73 E C 1.195 177.801 176.600 0.010 0.000 0.990 73 E CA 1.214 57.618 56.400 0.007 0.000 0.821 73 E CB 0.092 29.796 29.700 0.006 0.000 0.750 73 E HN 0.385 nan 8.360 nan 0.000 0.477 74 E N -0.046 120.161 120.200 0.012 0.000 2.489 74 E HA -0.030 4.320 4.350 0.000 0.000 0.193 74 E C 1.219 177.831 176.600 0.020 0.000 1.057 74 E CA -0.011 56.399 56.400 0.016 0.000 0.866 74 E CB 0.201 29.911 29.700 0.016 0.000 0.916 74 E HN 0.311 nan 8.360 nan 0.000 0.500 75 E N 0.459 120.670 120.200 0.018 0.000 2.047 75 E HA -0.156 4.194 4.350 0.000 0.000 0.191 75 E C 1.877 178.489 176.600 0.021 0.000 0.987 75 E CA 0.783 57.195 56.400 0.021 0.000 0.799 75 E CB 0.059 29.767 29.700 0.013 0.000 0.752 75 E HN 0.262 nan 8.360 nan 0.000 0.449 76 I N 1.529 122.109 120.570 0.016 0.000 2.163 76 I HA -0.221 3.949 4.170 0.000 0.000 0.243 76 I C -0.732 175.398 176.117 0.022 0.000 1.085 76 I CA 1.113 62.423 61.300 0.017 0.000 1.347 76 I CB -1.118 36.889 38.000 0.013 0.000 1.044 76 I HN 0.152 nan 8.210 nan 0.000 0.408 77 P HA -0.154 nan 4.420 nan 0.000 0.219 77 P C 1.908 179.228 177.300 0.033 0.000 1.150 77 P CA 1.117 64.233 63.100 0.027 0.000 0.814 77 P CB -0.059 31.656 31.700 0.025 0.000 0.787 78 L N -0.770 120.474 121.223 0.034 0.000 2.012 78 L HA -0.126 4.214 4.340 0.000 0.000 0.210 78 L C 2.263 179.162 176.870 0.048 0.000 1.073 78 L CA 2.208 57.074 54.840 0.042 0.000 0.748 78 L CB -1.254 40.832 42.059 0.045 0.000 0.891 78 L HN -0.157 nan 8.230 nan 0.000 0.431 79 M N -1.739 117.888 119.600 0.044 0.000 2.388 79 M HA -0.016 4.464 4.480 0.000 0.000 0.265 79 M C 2.021 178.345 176.300 0.041 0.000 1.088 79 M CA 1.276 56.605 55.300 0.047 0.000 1.134 79 M CB -1.231 31.392 32.600 0.039 0.000 1.384 79 M HN 0.267 nan 8.290 nan 0.000 0.447 80 T N 0.745 115.319 114.554 0.033 0.000 2.901 80 T HA 0.144 4.494 4.350 0.000 0.000 0.252 80 T C 1.969 176.685 174.700 0.026 0.000 1.035 80 T CA 0.722 62.838 62.100 0.026 0.000 1.142 80 T CB 0.052 68.932 68.868 0.021 0.000 0.869 80 T HN 0.261 nan 8.240 nan 0.000 0.442 81 L N 0.876 122.120 121.223 0.034 0.000 2.341 81 L HA 0.174 4.514 4.340 0.000 0.000 0.214 81 L C 0.880 177.780 176.870 0.051 0.000 1.115 81 L CA 0.158 55.023 54.840 0.041 0.000 0.820 81 L CB -0.237 41.851 42.059 0.049 0.000 0.944 81 L HN 0.047 nan 8.230 nan 0.000 0.452 82 S N -0.155 115.577 115.700 0.054 0.000 2.510 82 S HA 0.167 4.637 4.470 0.000 0.000 0.279 82 S C -0.128 174.505 174.600 0.054 0.000 1.284 82 S CA -0.419 57.819 58.200 0.063 0.000 1.059 82 S CB 0.486 63.725 63.200 0.064 0.000 0.901 82 S HN 0.196 nan 8.310 nan 0.000 0.491 83 C N 3.718 123.053 119.300 0.059 0.000 2.493 83 C HA 0.505 4.965 4.460 0.000 0.000 0.326 83 C C 0.568 175.590 174.990 0.053 0.000 1.200 83 C CA -1.070 57.968 59.018 0.034 0.000 1.739 83 C CB 0.446 28.180 27.740 -0.009 0.000 2.300 83 C HN 0.781 nan 8.230 nan 0.000 0.500 84 I N 2.788 123.381 120.570 0.039 0.000 2.668 84 I HA 0.322 4.492 4.170 0.000 0.000 0.285 84 I C 1.388 177.537 176.117 0.053 0.000 1.168 84 I CA 1.905 63.235 61.300 0.050 0.000 1.424 84 I CB 0.007 38.029 38.000 0.037 0.000 1.377 84 I HN 1.104 nan 8.210 nan 0.000 0.560 85 G N 4.336 113.188 108.800 0.087 0.000 2.232 85 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 85 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 85 G C 0.231 175.275 174.900 0.239 0.000 0.996 85 G CA -0.345 44.814 45.100 0.097 0.000 0.626 85 G HN 0.656 nan 8.290 nan 0.000 0.509 86 N N 1.298 120.126 118.700 0.214 0.000 2.441 86 N HA 0.345 5.085 4.740 0.000 0.000 0.251 86 N C 0.218 175.885 175.510 0.261 0.000 1.242 86 N CA 0.178 53.377 53.050 0.248 0.000 0.898 86 N CB 0.546 39.146 38.487 0.189 0.000 1.100 86 N HN 0.523 nan 8.380 nan 0.000 0.443 87 E N 1.252 121.586 120.200 0.222 0.000 2.392 87 E HA 0.148 4.499 4.350 0.000 0.000 0.264 87 E C -1.200 175.398 176.600 -0.002 0.000 1.024 87 E CA -0.285 56.157 56.400 0.070 0.000 0.903 87 E CB 0.645 30.380 29.700 0.057 0.000 0.963 87 E HN 0.146 nan 8.360 nan 0.000 0.432 88 V N 5.556 125.410 119.914 -0.100 0.000 2.686 88 V HA 0.400 4.520 4.120 0.000 0.000 0.306 88 V C -0.589 175.507 176.094 0.005 0.000 1.065 88 V CA -0.728 61.545 62.300 -0.046 0.000 0.894 88 V CB 1.595 33.352 31.823 -0.110 0.000 1.004 88 V HN 0.541 nan 8.190 nan 0.000 0.424 89 I N 3.868 124.471 120.570 0.055 0.000 2.465 89 I HA 0.474 4.644 4.170 0.000 0.000 0.291 89 I C -0.155 176.011 176.117 0.081 0.000 1.014 89 I CA -0.814 60.527 61.300 0.068 0.000 1.093 89 I CB 2.102 40.113 38.000 0.019 0.000 1.267 89 I HN 0.292 nan 8.210 nan 0.000 0.431 90 V N 6.546 126.495 119.914 0.058 0.000 2.508 90 V HA 0.132 4.252 4.120 0.000 0.000 0.281 90 V C 0.917 176.993 176.094 -0.029 0.000 1.041 90 V CA 0.059 62.345 62.300 -0.024 0.000 1.016 90 V CB 0.963 32.691 31.823 -0.157 0.000 0.984 90 V HN 0.711 nan 8.190 nan 0.000 0.478 91 M N 3.208 122.794 119.600 -0.023 0.000 2.313 91 M HA 0.213 4.693 4.480 0.000 0.000 0.273 91 M C 0.535 176.818 176.300 -0.027 0.000 1.049 91 M CA 0.292 55.580 55.300 -0.020 0.000 1.004 91 M CB 0.346 32.941 32.600 -0.008 0.000 1.461 91 M HN 0.827 nan 8.290 nan 0.000 0.514 92 S N -1.326 114.352 115.700 -0.037 0.000 2.671 92 S HA 0.884 5.354 4.470 0.000 0.000 0.277 92 S C 0.168 174.737 174.600 -0.052 0.000 1.165 92 S CA -0.070 58.107 58.200 -0.038 0.000 0.822 92 S CB 1.973 65.155 63.200 -0.030 0.000 1.150 92 S HN 0.551 nan 8.310 nan 0.000 0.479 93 G N 0.831 109.603 108.800 -0.045 0.000 2.760 93 G HA2 -0.124 3.836 3.960 0.000 0.000 0.246 93 G HA3 -0.124 3.836 3.960 0.000 0.000 0.246 93 G C -0.261 174.606 174.900 -0.055 0.000 1.359 93 G CA 0.171 45.241 45.100 -0.050 0.000 0.861 93 G HN 0.761 nan 8.290 nan 0.000 0.541 94 D N 0.216 120.582 120.400 -0.056 0.000 2.310 94 D HA 0.134 4.774 4.640 0.000 0.000 0.212 94 D C 2.225 178.482 176.300 -0.071 0.000 0.965 94 D CA 1.448 55.415 54.000 -0.054 0.000 0.879 94 D CB -0.143 40.629 40.800 -0.046 0.000 0.921 94 D HN 0.915 nan 8.370 nan 0.000 0.510 95 A N 0.510 123.270 122.820 -0.101 0.000 2.423 95 A HA 0.033 4.353 4.320 0.000 0.000 0.246 95 A C 0.956 178.464 177.584 -0.126 0.000 1.278 95 A CA -0.364 51.592 52.037 -0.135 0.000 0.903 95 A CB -0.205 18.665 19.000 -0.215 0.000 0.997 95 A HN -0.038 nan 8.150 nan 0.000 0.510 96 K N 0.201 120.547 120.400 -0.090 0.000 2.530 96 K HA 0.213 4.534 4.320 0.000 0.000 0.280 96 K C 1.257 177.824 176.600 -0.056 0.000 1.004 96 K CA 1.247 57.493 56.287 -0.068 0.000 1.071 96 K CB -0.118 32.353 32.500 -0.049 0.000 0.876 96 K HN 0.775 nan 8.250 nan 0.000 0.487 97 G N 2.143 110.916 108.800 -0.045 0.000 2.258 97 G HA2 -0.252 3.708 3.960 0.000 0.000 0.233 97 G HA3 -0.252 3.708 3.960 0.000 0.000 0.233 97 G C -0.057 174.827 174.900 -0.028 0.000 1.006 97 G CA 0.172 45.254 45.100 -0.031 0.000 0.620 97 G HN 0.648 nan 8.290 nan 0.000 0.511 98 S N 1.021 116.690 115.700 -0.051 0.000 2.572 98 S HA 0.593 5.063 4.470 0.000 0.000 0.279 98 S C 0.550 175.190 174.600 0.067 0.000 1.341 98 S CA 0.034 58.215 58.200 -0.032 0.000 1.043 98 S CB 0.997 64.116 63.200 -0.135 0.000 0.887 98 S HN 0.551 nan 8.310 nan 0.000 0.516 99 R N 0.570 121.121 120.500 0.086 0.000 2.637 99 R HA 0.708 5.048 4.340 0.000 0.000 0.291 99 R C 0.338 176.596 176.300 -0.070 0.000 0.963 99 R CA -0.590 55.519 56.100 0.015 0.000 0.901 99 R CB 2.014 32.247 30.300 -0.113 0.000 1.160 99 R HN 0.741 nan 8.270 nan 0.000 0.457 100 G N 1.170 109.734 108.800 -0.393 0.000 2.911 100 G HA2 0.681 4.641 3.960 0.000 0.000 0.299 100 G HA3 0.681 4.641 3.960 0.000 0.000 0.299 100 G C -1.662 172.664 174.900 -0.956 0.000 1.283 100 G CA -0.426 44.169 45.100 -0.841 0.000 0.805 100 G HN 0.287 nan 8.290 nan 0.000 0.548 101 F N -0.680 119.127 119.950 -0.238 0.000 2.578 101 F HA 0.507 5.034 4.527 0.000 0.000 0.311 101 F C 0.175 175.919 175.800 -0.094 0.000 1.094 101 F CA -0.875 57.072 58.000 -0.089 0.000 0.923 101 F CB 2.318 41.318 39.000 -0.000 0.000 1.230 101 F HN 0.231 nan 8.300 nan 0.000 0.450 102 V N 1.871 121.887 119.914 0.169 0.000 2.521 102 V HA 0.116 4.236 4.120 0.000 0.000 0.286 102 V C 0.933 177.092 176.094 0.108 0.000 1.034 102 V CA 0.728 63.086 62.300 0.098 0.000 1.045 102 V CB 0.820 32.699 31.823 0.093 0.000 0.974 102 V HN 1.034 nan 8.190 nan 0.000 0.480 103 T N 1.065 115.668 114.554 0.083 0.000 3.037 103 T HA 0.481 4.832 4.350 0.000 0.000 0.252 103 T C 0.715 175.448 174.700 0.056 0.000 1.073 103 T CA 0.491 62.629 62.100 0.064 0.000 1.091 103 T CB 0.570 69.474 68.868 0.060 0.000 0.935 103 T HN 1.099 nan 8.240 nan 0.000 0.488 104 G N 0.732 109.573 108.800 0.069 0.000 2.340 104 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 104 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 104 G C -2.293 172.670 174.900 0.106 0.000 1.291 104 G CA -0.788 44.359 45.100 0.078 0.000 0.841 104 G HN 0.569 nan 8.290 nan 0.000 0.500 105 K N -0.809 119.670 120.400 0.132 0.000 2.551 105 K HA 0.635 4.955 4.320 0.000 0.000 0.269 105 K C -1.914 174.839 176.600 0.254 0.000 0.949 105 K CA -1.026 55.364 56.287 0.171 0.000 0.849 105 K CB 2.447 35.023 32.500 0.128 0.000 1.411 105 K HN 0.750 nan 8.250 nan 0.000 0.432 106 H N 0.572 119.719 119.070 0.129 0.000 2.823 106 H HA 0.360 4.916 4.556 0.000 0.000 0.332 106 H C -0.717 174.644 175.328 0.056 0.000 0.980 106 H CA -0.824 55.304 56.048 0.134 0.000 1.286 106 H CB 1.747 31.585 29.762 0.126 0.000 1.541 106 H HN 0.911 nan 8.280 nan 0.000 0.521 107 G N 1.832 110.710 108.800 0.131 0.000 2.507 107 G HA2 0.455 4.415 3.960 0.000 0.000 0.271 107 G HA3 0.455 4.415 3.960 0.000 0.000 0.271 107 G C 0.637 175.407 174.900 -0.216 0.000 1.189 107 G CA 0.370 45.453 45.100 -0.027 0.000 0.859 107 G HN 1.019 nan 8.290 nan 0.000 0.542 108 G N -0.534 108.156 108.800 -0.183 0.000 4.013 108 G HA2 -0.206 3.754 3.960 0.000 0.000 0.255 108 G HA3 -0.206 3.754 3.960 0.000 0.000 0.255 108 G C 1.587 176.332 174.900 -0.259 0.000 1.765 108 G CA 1.116 46.096 45.100 -0.200 0.000 1.396 108 G HN 1.899 nan 8.290 nan 0.000 0.605 109 V N -0.878 118.774 119.914 -0.437 0.000 2.720 109 V HA 0.133 4.253 4.120 0.000 0.000 0.256 109 V C 1.023 176.876 176.094 -0.402 0.000 1.082 109 V CA 1.802 63.817 62.300 -0.476 0.000 1.101 109 V CB -1.100 30.250 31.823 -0.788 0.000 0.693 109 V HN 1.292 nan 8.190 nan 0.000 0.479 110 N N 1.092 119.595 118.700 -0.328 0.000 2.648 110 N HA -0.186 4.554 4.740 0.000 0.000 0.265 110 N C -0.322 175.222 175.510 0.058 0.000 1.100 110 N CA 1.159 54.145 53.050 -0.107 0.000 0.715 110 N CB -1.976 36.487 38.487 -0.040 0.000 0.881 110 N HN 0.914 nan 8.380 nan 0.000 0.548 111 H N -1.401 117.660 119.070 -0.015 0.000 2.569 111 H HA 0.617 5.173 4.556 0.000 0.000 0.357 111 H C -0.098 175.270 175.328 0.067 0.000 1.153 111 H CA -1.130 54.934 56.048 0.028 0.000 1.193 111 H CB 1.713 31.499 29.762 0.041 0.000 1.602 111 H HN -0.057 nan 8.280 nan 0.000 0.523 112 V N 4.411 124.432 119.914 0.177 0.000 2.483 112 V HA 0.240 4.360 4.120 0.000 0.000 0.295 112 V C -0.188 175.967 176.094 0.101 0.000 1.035 112 V CA -0.663 61.712 62.300 0.124 0.000 0.896 112 V CB 1.572 33.447 31.823 0.086 0.000 0.986 112 V HN 0.472 nan 8.190 nan 0.000 0.447 113 L N 5.101 126.383 121.223 0.098 0.000 2.322 113 L HA 0.746 5.086 4.340 0.000 0.000 0.281 113 L C -0.877 176.019 176.870 0.042 0.000 1.014 113 L CA -0.734 54.152 54.840 0.077 0.000 0.815 113 L CB 1.894 44.013 42.059 0.100 0.000 1.247 113 L HN 0.334 nan 8.230 nan 0.000 0.421 114 V N 1.033 120.951 119.914 0.007 0.000 2.638 114 V HA 0.283 4.403 4.120 0.000 0.000 0.306 114 V C -0.874 175.148 176.094 -0.121 0.000 1.052 114 V CA -0.731 61.512 62.300 -0.095 0.000 0.885 114 V CB 1.962 33.669 31.823 -0.193 0.000 0.999 114 V HN 0.719 nan 8.190 nan 0.000 0.424 115 H N 3.934 122.871 119.070 -0.222 0.000 2.489 115 H HA 0.718 5.275 4.556 0.000 0.000 0.322 115 H C -1.555 173.579 175.328 -0.323 0.000 1.091 115 H CA -0.272 55.694 56.048 -0.137 0.000 1.291 115 H CB 0.873 30.642 29.762 0.012 0.000 1.436 115 H HN 0.434 nan 8.280 nan 0.000 0.480 116 F N 1.714 121.287 119.950 -0.629 0.000 2.593 116 F HA 0.473 5.000 4.527 0.000 0.000 0.320 116 F C 0.643 176.047 175.800 -0.659 0.000 1.060 116 F CA -0.338 57.373 58.000 -0.481 0.000 0.940 116 F CB 1.018 39.870 39.000 -0.246 0.000 1.268 116 F HN 0.713 nan 8.300 nan 0.000 0.475 117 E N 0.329 120.469 120.200 -0.100 0.000 2.418 117 E HA 0.051 4.401 4.350 0.000 0.000 0.261 117 E C 1.061 177.662 176.600 0.002 0.000 1.070 117 E CA 0.320 56.709 56.400 -0.018 0.000 0.931 117 E CB 0.148 29.890 29.700 0.070 0.000 0.954 117 E HN 0.882 nan 8.360 nan 0.000 0.439 118 E N 0.430 120.653 120.200 0.038 0.000 2.085 118 E HA -0.256 4.094 4.350 0.000 0.000 0.194 118 E C 1.825 178.451 176.600 0.043 0.000 0.994 118 E CA 1.719 58.151 56.400 0.053 0.000 0.801 118 E CB 0.123 29.868 29.700 0.075 0.000 0.743 118 E HN 0.727 nan 8.360 nan 0.000 0.453 119 E N 0.284 120.503 120.200 0.032 0.000 2.204 119 E HA -0.159 4.191 4.350 0.000 0.000 0.195 119 E C 2.193 178.789 176.600 -0.005 0.000 0.990 119 E CA 1.069 57.479 56.400 0.017 0.000 0.821 119 E CB -0.412 29.298 29.700 0.016 0.000 0.750 119 E HN 0.271 nan 8.360 nan 0.000 0.477 120 V N 1.823 121.723 119.914 -0.024 0.000 2.453 120 V HA -0.187 3.933 4.120 0.000 0.000 0.247 120 V C 2.587 178.624 176.094 -0.094 0.000 1.048 120 V CA 1.157 63.402 62.300 -0.091 0.000 1.049 120 V CB -0.550 31.178 31.823 -0.158 0.000 0.672 120 V HN 0.179 nan 8.190 nan 0.000 0.457 121 L N 0.632 121.840 121.223 -0.025 0.000 2.083 121 L HA -0.083 4.257 4.340 0.000 0.000 0.209 121 L C 2.583 179.527 176.870 0.123 0.000 1.083 121 L CA 1.673 56.525 54.840 0.019 0.000 0.752 121 L CB -1.094 41.019 42.059 0.090 0.000 0.899 121 L HN 0.483 nan 8.230 nan 0.000 0.433 122 G N -0.118 108.745 108.800 0.105 0.000 2.509 122 G HA2 -0.185 3.776 3.960 0.000 0.000 0.218 122 G HA3 -0.185 3.776 3.960 0.000 0.000 0.218 122 G C 1.606 176.523 174.900 0.029 0.000 1.124 122 G CA 0.277 45.426 45.100 0.081 0.000 0.776 122 G HN 0.351 nan 8.290 nan 0.000 0.547 123 K N -0.535 119.857 120.400 -0.012 0.000 2.393 123 K HA 0.280 4.601 4.320 0.000 0.000 0.193 123 K C 0.534 177.101 176.600 -0.055 0.000 1.026 123 K CA -0.251 56.013 56.287 -0.039 0.000 1.064 123 K CB 0.319 32.780 32.500 -0.065 0.000 0.833 123 K HN 0.247 nan 8.250 nan 0.000 0.521 124 L N 0.946 122.134 121.223 -0.059 0.000 2.439 124 L HA 0.333 4.673 4.340 0.000 0.000 0.259 124 L C -0.242 176.606 176.870 -0.037 0.000 1.129 124 L CA -0.717 54.067 54.840 -0.093 0.000 0.803 124 L CB 0.666 42.632 42.059 -0.155 0.000 1.161 124 L HN 0.005 nan 8.230 nan 0.000 0.462 125 M N 0.809 120.379 119.600 -0.050 0.000 2.433 125 M HA 0.395 4.876 4.480 0.000 0.000 0.290 125 M C -1.119 175.158 176.300 -0.039 0.000 1.173 125 M CA -0.489 54.795 55.300 -0.026 0.000 0.905 125 M CB 1.877 34.463 32.600 -0.023 0.000 1.692 125 M HN 0.110 nan 8.290 nan 0.000 0.462 126 V N 4.812 124.708 119.914 -0.030 0.000 2.694 126 V HA 0.380 4.500 4.120 0.000 0.000 0.306 126 V C 1.342 177.415 176.094 -0.034 0.000 1.054 126 V CA 1.872 64.149 62.300 -0.038 0.000 1.161 126 V CB 0.142 31.947 31.823 -0.030 0.000 0.916 126 V HN 1.215 nan 8.190 nan 0.000 0.490 127 G N 3.508 112.285 108.800 -0.038 0.000 2.234 127 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 127 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 127 G C -0.041 174.840 174.900 -0.032 0.000 0.997 127 G CA 0.035 45.116 45.100 -0.031 0.000 0.623 127 G HN 0.688 nan 8.290 nan 0.000 0.514 128 D N 1.772 122.148 120.400 -0.040 0.000 2.455 128 D HA 0.382 5.022 4.640 0.000 0.000 0.241 128 D C 0.877 177.157 176.300 -0.034 0.000 1.138 128 D CA 0.402 54.376 54.000 -0.043 0.000 0.877 128 D CB 0.634 41.395 40.800 -0.066 0.000 1.187 128 D HN 0.417 nan 8.370 nan 0.000 0.451 129 K N 1.884 122.267 120.400 -0.027 0.000 2.270 129 K HA 0.309 4.629 4.320 0.000 0.000 0.276 129 K C -0.170 176.428 176.600 -0.005 0.000 1.023 129 K CA -0.310 55.968 56.287 -0.014 0.000 0.955 129 K CB 1.074 33.567 32.500 -0.012 0.000 0.975 129 K HN 0.284 nan 8.250 nan 0.000 0.471 130 I N 3.773 124.350 120.570 0.011 0.000 2.466 130 I HA 0.231 4.401 4.170 0.000 0.000 0.289 130 I C -0.921 175.216 176.117 0.034 0.000 1.026 130 I CA -0.918 60.404 61.300 0.037 0.000 1.078 130 I CB 1.438 39.470 38.000 0.054 0.000 1.249 130 I HN 0.459 nan 8.210 nan 0.000 0.429 131 L N 7.987 129.232 121.223 0.038 0.000 2.305 131 L HA 0.621 4.961 4.340 0.000 0.000 0.284 131 L C -0.894 175.998 176.870 0.036 0.000 1.013 131 L CA 0.003 54.861 54.840 0.030 0.000 0.819 131 L CB 1.093 43.163 42.059 0.020 0.000 1.227 131 L HN 0.398 nan 8.230 nan 0.000 0.417 132 I N 5.118 125.711 120.570 0.039 0.000 2.336 132 I HA 0.317 4.487 4.170 0.000 0.000 0.292 132 I C 0.154 176.302 176.117 0.052 0.000 0.991 132 I CA -0.475 60.853 61.300 0.046 0.000 1.227 132 I CB 1.090 39.122 38.000 0.054 0.000 1.366 132 I HN 0.474 nan 8.210 nan 0.000 0.466 133 K N 6.350 126.784 120.400 0.058 0.000 2.150 133 K HA 0.424 4.744 4.320 0.000 0.000 0.261 133 K C -0.162 176.509 176.600 0.118 0.000 1.127 133 K CA -0.334 55.989 56.287 0.059 0.000 0.989 133 K CB 0.705 33.222 32.500 0.029 0.000 1.475 133 K HN 0.687 nan 8.250 nan 0.000 0.391 134 A N 2.947 125.837 122.820 0.116 0.000 2.409 134 A HA 0.245 4.565 4.320 0.000 0.000 0.267 134 A C -1.111 176.631 177.584 0.263 0.000 1.127 134 A CA -0.078 52.053 52.037 0.156 0.000 0.795 134 A CB -0.011 19.053 19.000 0.107 0.000 1.061 134 A HN 0.760 nan 8.150 nan 0.000 0.502 135 W N 1.910 123.220 121.300 0.017 0.000 3.775 135 W HA 0.510 5.170 4.660 0.000 0.000 0.315 135 W C 0.255 176.773 176.519 -0.000 0.000 1.169 135 W CA -0.044 57.306 57.345 0.009 0.000 1.266 135 W CB 1.030 30.500 29.460 0.017 0.000 1.269 135 W HN 1.451 nan 8.180 nan 0.000 0.471 136 G N 3.036 111.685 108.800 -0.252 0.000 3.302 136 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 136 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 136 G C -0.122 174.641 174.900 -0.230 0.000 1.008 136 G CA -0.652 44.212 45.100 -0.395 0.000 0.852 136 G HN 0.274 nan 8.290 nan 0.000 0.485 137 Q N 0.565 120.300 119.800 -0.109 0.000 2.314 137 Q HA 0.480 4.820 4.340 0.000 0.000 0.258 137 Q C 1.228 177.187 176.000 -0.069 0.000 0.954 137 Q CA 1.011 56.766 55.803 -0.080 0.000 0.890 137 Q CB 1.206 29.925 28.738 -0.032 0.000 1.210 137 Q HN 1.386 nan 8.270 nan 0.000 0.410 138 G N 1.294 110.047 108.800 -0.079 0.000 2.194 138 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 138 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 138 G C -0.116 174.727 174.900 -0.096 0.000 0.987 138 G CA 0.035 45.097 45.100 -0.064 0.000 0.635 138 G HN 0.479 nan 8.290 nan 0.000 0.520 139 L N 1.383 122.510 121.223 -0.160 0.000 2.525 139 L HA 0.588 4.928 4.340 0.000 0.000 0.278 139 L C 0.328 177.092 176.870 -0.178 0.000 1.218 139 L CA 0.586 55.302 54.840 -0.207 0.000 0.878 139 L CB 0.355 42.213 42.059 -0.336 0.000 1.127 139 L HN 0.261 nan 8.230 nan 0.000 0.492 140 K N 5.551 125.869 120.400 -0.137 0.000 2.422 140 K HA 0.495 4.816 4.320 0.000 0.000 0.251 140 K C -1.372 175.189 176.600 -0.066 0.000 0.933 140 K CA -0.751 55.479 56.287 -0.095 0.000 0.798 140 K CB 1.793 34.263 32.500 -0.050 0.000 1.238 140 K HN 0.501 nan 8.250 nan 0.000 0.428 141 L N 4.850 126.057 121.223 -0.026 0.000 2.268 141 L HA 0.217 4.557 4.340 0.000 0.000 0.289 141 L C 1.128 178.033 176.870 0.058 0.000 1.064 141 L CA -0.271 54.607 54.840 0.063 0.000 0.824 141 L CB 0.236 42.385 42.059 0.150 0.000 1.202 141 L HN 0.593 nan 8.230 nan 0.000 0.433 142 L N 1.887 123.129 121.223 0.031 0.000 2.141 142 L HA -0.122 4.218 4.340 0.000 0.000 0.209 142 L C 1.355 178.195 176.870 -0.050 0.000 1.094 142 L CA 0.931 55.769 54.840 -0.004 0.000 0.763 142 L CB -0.145 41.913 42.059 -0.001 0.000 0.908 142 L HN 0.673 nan 8.230 nan 0.000 0.437 143 D N -1.570 118.768 120.400 -0.105 0.000 2.349 143 D HA -0.005 4.635 4.640 0.000 0.000 0.224 143 D C 0.501 176.442 176.300 -0.598 0.000 1.029 143 D CA 0.719 54.520 54.000 -0.331 0.000 0.879 143 D CB 0.169 40.713 40.800 -0.425 0.000 0.906 143 D HN 0.412 nan 8.370 nan 0.000 0.528 144 H N 0.005 119.079 119.070 0.007 0.000 2.439 144 H HA 0.153 4.709 4.556 0.000 0.000 0.228 144 H C -1.709 173.615 175.328 -0.006 0.000 1.423 144 H CA -1.173 54.877 56.048 0.003 0.000 1.386 144 H CB 1.365 31.133 29.762 0.010 0.000 1.641 144 H HN -0.004 nan 8.280 nan 0.000 0.508 145 P HA -0.112 nan 4.420 nan 0.000 0.221 145 P C 0.662 177.980 177.300 0.031 0.000 1.145 145 P CA 1.040 64.156 63.100 0.027 0.000 0.795 145 P CB 0.524 32.227 31.700 0.006 0.000 0.775 146 D N -0.737 119.688 120.400 0.043 0.000 2.340 146 D HA 0.087 4.727 4.640 0.000 0.000 0.217 146 D C 0.140 176.451 176.300 0.018 0.000 1.081 146 D CA 0.178 54.194 54.000 0.028 0.000 0.842 146 D CB 0.657 41.473 40.800 0.027 0.000 0.934 146 D HN 0.062 nan 8.370 nan 0.000 0.511 147 V N 2.293 122.226 119.914 0.031 0.000 2.347 147 V HA 0.170 4.291 4.120 0.000 0.000 0.280 147 V C 0.214 176.292 176.094 -0.027 0.000 1.021 147 V CA -0.751 61.549 62.300 0.001 0.000 0.847 147 V CB 1.876 33.703 31.823 0.005 0.000 0.990 147 V HN -0.178 nan 8.190 nan 0.000 0.444 148 K N 4.239 124.601 120.400 -0.064 0.000 2.156 148 K HA 0.678 4.998 4.320 0.000 0.000 0.271 148 K C -0.422 176.107 176.600 -0.117 0.000 0.995 148 K CA -0.408 55.817 56.287 -0.103 0.000 0.890 148 K CB 2.252 34.662 32.500 -0.150 0.000 1.073 148 K HN 0.564 nan 8.250 nan 0.000 0.454 149 V N -0.255 119.562 119.914 -0.162 0.000 2.960 149 V HA 0.800 4.920 4.120 0.000 0.000 0.315 149 V C -0.310 175.656 176.094 -0.213 0.000 1.087 149 V CA -1.086 61.083 62.300 -0.219 0.000 0.982 149 V CB 1.657 33.232 31.823 -0.413 0.000 1.039 149 V HN 0.942 nan 8.190 nan 0.000 0.437 150 M N 0.729 120.212 119.600 -0.194 0.000 2.790 150 M HA 0.611 5.091 4.480 0.000 0.000 0.272 150 M C -0.450 175.779 176.300 -0.119 0.000 1.168 150 M CA -0.647 54.562 55.300 -0.150 0.000 0.829 150 M CB 1.846 34.378 32.600 -0.113 0.000 1.675 150 M HN 0.602 nan 8.290 nan 0.000 0.505 151 N N -0.113 118.533 118.700 -0.091 0.000 2.708 151 N HA -0.172 4.568 4.740 0.000 0.000 0.251 151 N C -1.103 174.376 175.510 -0.051 0.000 1.123 151 N CA 1.458 54.479 53.050 -0.048 0.000 0.739 151 N CB -1.279 37.200 38.487 -0.014 0.000 1.113 151 N HN 0.765 nan 8.380 nan 0.000 0.561 152 I N 0.082 120.588 120.570 -0.107 0.000 2.607 152 I HA 0.199 4.369 4.170 0.000 0.000 0.290 152 I C -0.539 175.474 176.117 -0.174 0.000 1.129 152 I CA -0.880 60.365 61.300 -0.093 0.000 1.042 152 I CB 1.651 39.623 38.000 -0.047 0.000 1.242 152 I HN -0.029 nan 8.210 nan 0.000 0.421 153 D N 8.727 129.057 120.400 -0.116 0.000 2.450 153 D HA 0.092 4.732 4.640 0.000 0.000 0.247 153 D C -1.863 174.272 176.300 -0.276 0.000 1.162 153 D CA -1.092 52.797 54.000 -0.185 0.000 0.879 153 D CB 1.921 42.729 40.800 0.014 0.000 1.163 153 D HN 0.317 nan 8.370 nan 0.000 0.472 154 P HA -0.102 nan 4.420 nan 0.000 0.218 154 P C 0.626 177.822 177.300 -0.174 0.000 1.149 154 P CA 0.803 63.632 63.100 -0.452 0.000 0.817 154 P CB 0.350 31.590 31.700 -0.767 0.000 0.785 155 D N -0.932 119.411 120.400 -0.095 0.000 2.149 155 D HA -0.102 4.538 4.640 0.000 0.000 0.201 155 D C 1.854 178.118 176.300 -0.060 0.000 0.972 155 D CA 0.793 54.801 54.000 0.013 0.000 0.835 155 D CB -0.788 40.107 40.800 0.159 0.000 0.966 155 D HN 0.073 nan 8.370 nan 0.000 0.476 156 L N 0.149 121.342 121.223 -0.050 0.000 2.093 156 L HA -0.077 4.263 4.340 0.000 0.000 0.208 156 L C 2.050 178.840 176.870 -0.134 0.000 1.085 156 L CA 1.248 56.026 54.840 -0.103 0.000 0.755 156 L CB -0.754 41.267 42.059 -0.064 0.000 0.904 156 L HN -0.094 nan 8.230 nan 0.000 0.435 157 F N 1.083 120.901 119.950 -0.220 0.000 2.120 157 F HA -0.268 4.259 4.527 0.000 0.000 0.300 157 F C 2.284 177.931 175.800 -0.256 0.000 1.095 157 F CA 2.194 60.064 58.000 -0.217 0.000 1.249 157 F CB -0.315 38.562 39.000 -0.204 0.000 0.995 157 F HN 0.271 nan 8.300 nan 0.000 0.480 158 E N -0.404 119.603 120.200 -0.320 0.000 2.409 158 E HA -0.154 4.196 4.350 0.000 0.000 0.198 158 E C 1.518 177.808 176.600 -0.515 0.000 1.024 158 E CA 0.721 56.772 56.400 -0.582 0.000 0.861 158 E CB -0.070 29.138 29.700 -0.821 0.000 0.788 158 E HN 0.470 nan 8.360 nan 0.000 0.521 159 K N -0.007 120.112 120.400 -0.467 0.000 2.358 159 K HA 0.160 4.480 4.320 0.000 0.000 0.197 159 K C 1.260 177.389 176.600 -0.785 0.000 1.025 159 K CA -0.081 55.890 56.287 -0.527 0.000 1.104 159 K CB 0.545 32.715 32.500 -0.550 0.000 0.855 159 K HN 0.096 nan 8.250 nan 0.000 0.531 160 L N 0.127 120.971 121.223 -0.632 0.000 2.554 160 L HA 0.059 4.399 4.340 0.000 0.000 0.226 160 L C 1.041 177.726 176.870 -0.310 0.000 1.137 160 L CA 0.539 55.058 54.840 -0.535 0.000 0.863 160 L CB -0.202 41.628 42.059 -0.381 0.000 0.985 160 L HN 0.433 nan 8.230 nan 0.000 0.451 161 G N 0.878 109.518 108.800 -0.267 0.000 2.136 161 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 161 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 161 G C 0.227 175.051 174.900 -0.127 0.000 0.989 161 G CA -0.278 44.740 45.100 -0.137 0.000 0.682 161 G HN 0.290 nan 8.290 nan 0.000 0.522 162 I N 0.768 121.217 120.570 -0.202 0.000 2.556 162 I HA 0.224 4.394 4.170 0.000 0.000 0.284 162 I C 0.721 176.777 176.117 -0.102 0.000 1.114 162 I CA 0.398 61.596 61.300 -0.171 0.000 1.418 162 I CB 0.829 38.640 38.000 -0.315 0.000 1.394 162 I HN 0.174 nan 8.210 nan 0.000 0.552 163 Q N 6.005 125.786 119.800 -0.032 0.000 2.331 163 Q HA 0.309 4.649 4.340 0.000 0.000 0.267 163 Q C -0.718 175.316 176.000 0.058 0.000 1.006 163 Q CA -0.668 55.132 55.803 -0.006 0.000 0.818 163 Q CB 2.625 31.339 28.738 -0.039 0.000 1.276 163 Q HN 0.518 nan 8.270 nan 0.000 0.450 164 E N 3.113 123.340 120.200 0.046 0.000 2.259 164 E HA 0.278 4.628 4.350 0.000 0.000 0.281 164 E C -1.211 175.447 176.600 0.096 0.000 1.027 164 E CA -0.245 56.203 56.400 0.080 0.000 0.838 164 E CB 0.829 30.588 29.700 0.099 0.000 1.066 164 E HN 0.357 nan 8.360 nan 0.000 0.401 165 K N 3.948 124.436 120.400 0.147 0.000 2.588 165 K HA 0.165 4.485 4.320 0.000 0.000 0.250 165 K C -1.026 175.652 176.600 0.130 0.000 0.972 165 K CA -0.583 55.770 56.287 0.111 0.000 0.821 165 K CB 0.790 33.318 32.500 0.046 0.000 1.249 165 K HN 0.603 nan 8.250 nan 0.000 0.442 166 N N 2.814 121.565 118.700 0.085 0.000 2.716 166 N HA -0.225 4.515 4.740 0.000 0.000 0.250 166 N C 0.482 176.041 175.510 0.082 0.000 1.033 166 N CA 1.672 54.766 53.050 0.073 0.000 0.727 166 N CB -1.102 37.424 38.487 0.066 0.000 0.950 166 N HN 1.129 nan 8.380 nan 0.000 0.541 167 G N -1.427 107.438 108.800 0.108 0.000 2.189 167 G HA2 -0.373 3.587 3.960 0.000 0.000 0.267 167 G HA3 -0.373 3.587 3.960 0.000 0.000 0.267 167 G C 0.100 175.091 174.900 0.153 0.000 0.975 167 G CA 1.175 46.366 45.100 0.151 0.000 0.644 167 G HN 0.557 nan 8.290 nan 0.000 0.537 168 K N -0.328 120.120 120.400 0.080 0.000 2.203 168 K HA 0.711 5.031 4.320 0.000 0.000 0.251 168 K C 0.073 176.629 176.600 -0.075 0.000 0.944 168 K CA -0.908 55.359 56.287 -0.034 0.000 0.829 168 K CB 1.724 34.164 32.500 -0.101 0.000 1.125 168 K HN 0.159 nan 8.250 nan 0.000 0.430 169 I N 3.458 123.919 120.570 -0.182 0.000 2.307 169 I HA 0.154 4.324 4.170 0.000 0.000 0.289 169 I C -0.067 175.950 176.117 -0.167 0.000 1.021 169 I CA -0.575 60.633 61.300 -0.155 0.000 1.224 169 I CB 0.481 38.355 38.000 -0.210 0.000 1.376 169 I HN 0.389 nan 8.210 nan 0.000 0.470 170 H N 5.960 124.988 119.070 -0.069 0.000 2.562 170 H HA 0.401 4.957 4.556 0.000 0.000 0.314 170 H C -0.682 174.607 175.328 -0.065 0.000 1.079 170 H CA -0.425 55.590 56.048 -0.055 0.000 1.349 170 H CB 2.038 31.773 29.762 -0.044 0.000 1.432 170 H HN 0.236 nan 8.280 nan 0.000 0.479 171 V N 6.267 126.195 119.914 0.023 0.000 2.443 171 V HA 0.192 4.312 4.120 0.000 0.000 0.293 171 V C -2.273 173.821 176.094 0.000 0.000 1.021 171 V CA -2.040 60.254 62.300 -0.010 0.000 0.848 171 V CB 1.696 33.502 31.823 -0.028 0.000 0.998 171 V HN 0.628 nan 8.190 nan 0.000 0.424 172 P HA 0.274 nan 4.420 nan 0.000 0.271 172 P C -0.599 176.701 177.300 -0.000 0.000 1.226 172 P CA 0.173 63.274 63.100 0.002 0.000 0.765 172 P CB 0.962 32.664 31.700 0.004 0.000 0.835 173 V N 1.338 121.252 119.914 -0.001 0.000 3.130 173 V HA 0.474 4.594 4.120 0.000 0.000 0.310 173 V C 0.926 177.016 176.094 -0.006 0.000 1.158 173 V CA -0.641 61.656 62.300 -0.005 0.000 1.029 173 V CB 1.780 33.596 31.823 -0.013 0.000 1.057 173 V HN 0.280 nan 8.190 nan 0.000 0.436 174 V N -1.521 118.388 119.914 -0.009 0.000 3.354 174 V HA 0.805 4.925 4.120 0.000 0.000 0.258 174 V C 0.731 176.816 176.094 -0.015 0.000 1.159 174 V CA 0.960 63.254 62.300 -0.010 0.000 1.125 174 V CB -0.282 31.537 31.823 -0.007 0.000 0.774 174 V HN 2.032 nan 8.190 nan 0.000 0.464 175 A N -0.231 122.576 122.820 -0.021 0.000 2.604 175 A HA 0.735 5.055 4.320 0.000 0.000 0.295 175 A C -1.022 176.540 177.584 -0.037 0.000 1.067 175 A CA -0.888 51.132 52.037 -0.029 0.000 0.683 175 A CB 1.431 20.413 19.000 -0.031 0.000 1.281 175 A HN 0.260 nan 8.150 nan 0.000 0.407 176 K N 1.510 121.885 120.400 -0.042 0.000 2.394 176 K HA 0.583 4.903 4.320 0.000 0.000 0.260 176 K C -1.333 175.223 176.600 -0.073 0.000 0.967 176 K CA -0.114 56.142 56.287 -0.051 0.000 0.855 176 K CB 1.661 34.138 32.500 -0.039 0.000 1.101 176 K HN 0.581 nan 8.250 nan 0.000 0.433 177 I N 5.403 125.912 120.570 -0.101 0.000 2.321 177 I HA 0.244 4.414 4.170 0.000 0.000 0.291 177 I C -2.161 173.840 176.117 -0.193 0.000 0.998 177 I CA -2.545 58.667 61.300 -0.146 0.000 1.227 177 I CB 1.279 39.181 38.000 -0.163 0.000 1.368 177 I HN 0.276 nan 8.210 nan 0.000 0.466 178 P HA 0.068 nan 4.420 nan 0.000 0.272 178 P C 0.488 177.567 177.300 -0.368 0.000 1.223 178 P CA -0.175 62.747 63.100 -0.296 0.000 0.784 178 P CB 0.884 32.313 31.700 -0.451 0.000 0.923 179 A N 2.762 125.454 122.820 -0.214 0.000 1.903 179 A HA -0.261 4.059 4.320 0.000 0.000 0.219 179 A C 1.917 179.425 177.584 -0.126 0.000 1.191 179 A CA 2.037 53.946 52.037 -0.213 0.000 0.638 179 A CB -1.927 17.240 19.000 0.279 0.000 0.823 179 A HN 0.817 nan 8.150 nan 0.000 0.451 180 H N -2.481 116.590 119.070 0.000 0.000 2.545 180 H HA 0.072 4.628 4.556 0.000 0.000 0.282 180 H C 1.176 176.499 175.328 -0.009 0.000 1.020 180 H CA 1.132 57.183 56.048 0.005 0.000 1.243 180 H CB -0.393 29.364 29.762 -0.009 0.000 1.377 180 H HN 0.355 nan 8.280 nan 0.000 0.581 181 M N 0.813 120.240 119.600 -0.290 0.000 2.561 181 M HA 0.161 4.641 4.480 0.000 0.000 0.238 181 M C 0.121 176.357 176.300 -0.106 0.000 1.131 181 M CA 0.166 55.382 55.300 -0.141 0.000 1.046 181 M CB -0.158 32.319 32.600 -0.206 0.000 1.532 181 M HN 0.177 nan 8.290 nan 0.000 0.497 182 M N -0.756 118.785 119.600 -0.098 0.000 2.367 182 M HA 0.524 5.004 4.480 0.000 0.000 0.339 182 M C 1.002 177.351 176.300 0.081 0.000 1.177 182 M CA -0.122 55.139 55.300 -0.064 0.000 1.068 182 M CB 1.096 33.663 32.600 -0.056 0.000 1.602 182 M HN 0.190 nan 8.290 nan 0.000 0.457 183 G N 0.345 109.193 108.800 0.080 0.000 3.341 183 G HA2 0.137 4.097 3.960 0.000 0.000 0.186 183 G HA3 0.137 4.097 3.960 0.000 0.000 0.186 183 G C -0.584 174.377 174.900 0.102 0.000 1.430 183 G CA -0.210 44.941 45.100 0.086 0.000 0.961 183 G HN 0.603 nan 8.290 nan 0.000 0.767 184 S N 0.647 116.327 115.700 -0.033 0.000 2.596 184 S HA 0.403 4.873 4.470 0.000 0.000 0.298 184 S C 1.327 175.999 174.600 0.120 0.000 1.255 184 S CA 1.588 59.742 58.200 -0.076 0.000 1.083 184 S CB -0.166 62.755 63.200 -0.465 0.000 0.837 184 S HN 2.170 nan 8.310 nan 0.000 0.499 185 G N 4.364 113.234 108.800 0.118 0.000 2.253 185 G HA2 -0.196 3.764 3.960 0.000 0.000 0.209 185 G HA3 -0.196 3.764 3.960 0.000 0.000 0.209 185 G C 0.236 175.161 174.900 0.042 0.000 0.997 185 G CA -0.188 44.992 45.100 0.133 0.000 0.640 185 G HN 0.750 nan 8.290 nan 0.000 0.496 186 I N 1.701 122.322 120.570 0.085 0.000 2.845 186 I HA 0.282 4.452 4.170 0.000 0.000 0.296 186 I C 1.800 177.889 176.117 -0.048 0.000 1.216 186 I CA 2.178 63.462 61.300 -0.028 0.000 1.438 186 I CB 0.478 38.529 38.000 0.086 0.000 1.342 186 I HN 1.128 nan 8.210 nan 0.000 0.577 187 G N 4.068 112.808 108.800 -0.100 0.000 2.195 187 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 187 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 187 G C 0.469 175.338 174.900 -0.051 0.000 0.984 187 G CA -0.075 44.989 45.100 -0.061 0.000 0.633 187 G HN 1.039 nan 8.290 nan 0.000 0.525 188 A N 0.669 123.452 122.820 -0.062 0.000 2.555 188 A HA 0.571 4.891 4.320 0.000 0.000 0.233 188 A C 1.870 179.431 177.584 -0.040 0.000 1.060 188 A CA 1.459 53.473 52.037 -0.039 0.000 0.759 188 A CB 0.224 19.204 19.000 -0.033 0.000 0.995 188 A HN 1.767 nan 8.150 nan 0.000 0.506 189 S N 0.397 116.086 115.700 -0.018 0.000 2.453 189 S HA 0.090 4.560 4.470 0.000 0.000 0.231 189 S C 0.784 175.386 174.600 0.002 0.000 1.005 189 S CA 0.916 59.111 58.200 -0.007 0.000 0.949 189 S CB -0.178 63.022 63.200 -0.000 0.000 0.774 189 S HN 1.196 nan 8.310 nan 0.000 0.510 190 S N 0.537 116.233 115.700 -0.007 0.000 2.619 190 S HA 0.466 4.936 4.470 0.000 0.000 0.280 190 S C 0.702 175.286 174.600 -0.028 0.000 1.150 190 S CA -0.188 58.010 58.200 -0.005 0.000 0.978 190 S CB 1.602 64.809 63.200 0.011 0.000 1.041 190 S HN 0.414 nan 8.310 nan 0.000 0.485 191 S N 3.625 119.293 115.700 -0.054 0.000 2.500 191 S HA -0.032 4.438 4.470 0.000 0.000 0.239 191 S C 1.680 176.265 174.600 -0.025 0.000 0.989 191 S CA 0.759 58.925 58.200 -0.058 0.000 0.951 191 S CB -0.353 62.794 63.200 -0.088 0.000 0.759 191 S HN 0.914 nan 8.310 nan 0.000 0.523 192 A N 1.480 124.286 122.820 -0.024 0.000 2.167 192 A HA 0.225 4.545 4.320 0.000 0.000 0.214 192 A C 2.019 179.608 177.584 0.009 0.000 1.151 192 A CA 0.890 52.919 52.037 -0.013 0.000 0.735 192 A CB -0.375 18.614 19.000 -0.018 0.000 0.802 192 A HN 0.797 nan 8.150 nan 0.000 0.467 193 S N -2.795 112.915 115.700 0.016 0.000 2.900 193 S HA 0.392 4.862 4.470 0.000 0.000 0.253 193 S C 0.135 174.761 174.600 0.044 0.000 1.029 193 S CA 0.379 58.596 58.200 0.028 0.000 1.096 193 S CB 0.040 63.252 63.200 0.020 0.000 1.067 193 S HN 0.328 nan 8.310 nan 0.000 0.610 194 T N 2.132 116.720 114.554 0.057 0.000 2.840 194 T HA 0.441 4.791 4.350 0.000 0.000 0.317 194 T C -2.305 172.478 174.700 0.137 0.000 1.401 194 T CA -0.568 61.589 62.100 0.095 0.000 1.028 194 T CB 1.630 70.545 68.868 0.077 0.000 1.317 194 T HN 0.360 nan 8.240 nan 0.000 0.495 195 D N 1.192 121.716 120.400 0.207 0.000 2.432 195 D HA 0.511 5.151 4.640 0.000 0.000 0.258 195 D C -0.571 175.938 176.300 0.349 0.000 1.146 195 D CA -0.211 53.941 54.000 0.254 0.000 1.015 195 D CB 0.784 41.723 40.800 0.232 0.000 1.107 195 D HN 0.602 nan 8.370 nan 0.000 0.529 196 Y N -2.615 117.734 120.300 0.082 0.000 2.615 196 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 196 Y C -1.686 174.239 175.900 0.041 0.000 1.089 196 Y CA -1.628 56.522 58.100 0.082 0.000 1.049 196 Y CB 0.719 39.223 38.460 0.074 0.000 1.296 196 Y HN 0.051 nan 8.280 nan 0.000 0.470 197 D N 1.831 122.245 120.400 0.024 0.000 2.198 197 D HA 0.393 5.034 4.640 0.000 0.000 0.245 197 D C -0.447 175.744 176.300 -0.180 0.000 1.079 197 D CA -0.071 53.880 54.000 -0.082 0.000 0.854 197 D CB 1.648 42.463 40.800 0.025 0.000 1.148 197 D HN 0.612 nan 8.370 nan 0.000 0.456 198 I N 2.576 123.027 120.570 -0.199 0.000 2.421 198 I HA 0.054 4.225 4.170 0.000 0.000 0.291 198 I C 1.203 177.284 176.117 -0.060 0.000 1.089 198 I CA -0.108 61.103 61.300 -0.149 0.000 1.354 198 I CB 0.284 38.207 38.000 -0.128 0.000 1.413 198 I HN 0.279 nan 8.210 nan 0.000 0.513 199 M N 5.353 124.935 119.600 -0.029 0.000 3.310 199 M HA 0.545 5.025 4.480 0.000 0.000 0.233 199 M C 0.051 176.382 176.300 0.053 0.000 1.267 199 M CA -0.284 55.030 55.300 0.024 0.000 1.301 199 M CB 0.020 32.637 32.600 0.029 0.000 1.186 199 M HN 0.470 nan 8.290 nan 0.000 0.515 200 A N 0.509 123.372 122.820 0.072 0.000 2.289 200 A HA 0.566 4.886 4.320 0.000 0.000 0.298 200 A C 0.917 178.607 177.584 0.177 0.000 1.208 200 A CA -0.679 51.417 52.037 0.097 0.000 0.845 200 A CB 0.616 19.668 19.000 0.087 0.000 1.125 200 A HN 0.604 nan 8.150 nan 0.000 0.517 201 S N 2.127 117.900 115.700 0.122 0.000 2.402 201 S HA -0.038 4.433 4.470 0.000 0.000 0.229 201 S C 0.743 175.424 174.600 0.136 0.000 1.021 201 S CA 0.925 59.214 58.200 0.149 0.000 0.974 201 S CB -0.187 63.059 63.200 0.078 0.000 0.800 201 S HN 0.816 nan 8.310 nan 0.000 0.484 202 N N -0.085 118.570 118.700 -0.076 0.000 2.284 202 N HA 0.279 5.019 4.740 0.000 0.000 0.289 202 N C -2.550 172.632 175.510 -0.547 0.000 1.179 202 N CA -1.630 51.193 53.050 -0.378 0.000 0.774 202 N CB 1.800 40.165 38.487 -0.202 0.000 1.548 202 N HN -0.135 nan 8.380 nan 0.000 0.473 203 P HA -0.084 nan 4.420 nan 0.000 0.218 203 P C 0.579 177.739 177.300 -0.233 0.000 1.149 203 P CA 1.409 64.205 63.100 -0.507 0.000 0.817 203 P CB 0.564 31.994 31.700 -0.450 0.000 0.785 204 E N 0.050 120.128 120.200 -0.205 0.000 2.204 204 E HA -0.160 4.190 4.350 0.000 0.000 0.195 204 E C 1.677 178.225 176.600 -0.086 0.000 0.990 204 E CA 1.012 57.340 56.400 -0.119 0.000 0.821 204 E CB -0.864 28.774 29.700 -0.102 0.000 0.750 204 E HN 0.282 nan 8.360 nan 0.000 0.477 205 D N -0.072 120.273 120.400 -0.092 0.000 2.311 205 D HA -0.125 4.515 4.640 0.000 0.000 0.212 205 D C 1.162 177.441 176.300 -0.035 0.000 0.972 205 D CA 0.857 54.829 54.000 -0.047 0.000 0.887 205 D CB 0.111 40.892 40.800 -0.033 0.000 0.915 205 D HN 0.273 nan 8.370 nan 0.000 0.497 206 L N -0.941 120.249 121.223 -0.055 0.000 2.667 206 L HA 0.269 4.609 4.340 0.000 0.000 0.232 206 L C 1.303 178.147 176.870 -0.044 0.000 1.138 206 L CA 0.033 54.844 54.840 -0.047 0.000 0.921 206 L CB 0.237 42.268 42.059 -0.046 0.000 1.180 206 L HN -0.044 nan 8.230 nan 0.000 0.487 207 G N 1.351 110.125 108.800 -0.045 0.000 2.176 207 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 207 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 207 G C 0.069 174.944 174.900 -0.043 0.000 1.024 207 G CA 0.346 45.423 45.100 -0.039 0.000 0.755 207 G HN 0.313 nan 8.290 nan 0.000 0.507 208 V N -4.654 115.226 119.914 -0.056 0.000 3.040 208 V HA 0.946 5.066 4.120 0.000 0.000 0.312 208 V C 0.953 177.004 176.094 -0.073 0.000 1.115 208 V CA -0.141 62.128 62.300 -0.052 0.000 0.998 208 V CB 1.310 33.110 31.823 -0.038 0.000 1.042 208 V HN 1.265 nan 8.190 nan 0.000 0.433 209 A N 0.687 123.471 122.820 -0.059 0.000 2.021 209 A HA 0.313 4.633 4.320 0.000 0.000 0.216 209 A C 0.648 178.186 177.584 -0.077 0.000 1.163 209 A CA 1.609 53.605 52.037 -0.069 0.000 0.676 209 A CB -0.474 18.497 19.000 -0.048 0.000 0.818 209 A HN 1.036 nan 8.150 nan 0.000 0.453 210 D N -2.753 117.618 120.400 -0.048 0.000 2.599 210 D HA 0.566 5.206 4.640 0.000 0.000 0.252 210 D C -1.802 174.523 176.300 0.042 0.000 1.232 210 D CA -0.303 53.694 54.000 -0.006 0.000 0.819 210 D CB 1.638 42.444 40.800 0.011 0.000 1.401 210 D HN 0.016 nan 8.370 nan 0.000 0.429 211 L N 1.272 122.581 121.223 0.143 0.000 2.470 211 L HA 0.531 4.871 4.340 0.000 0.000 0.268 211 L C -1.294 175.654 176.870 0.130 0.000 0.964 211 L CA -0.343 54.582 54.840 0.141 0.000 0.839 211 L CB 1.640 43.836 42.059 0.228 0.000 1.276 211 L HN 0.323 nan 8.230 nan 0.000 0.403 212 K N 4.997 125.436 120.400 0.065 0.000 2.156 212 K HA 0.586 4.906 4.320 0.000 0.000 0.254 212 K C -0.960 175.654 176.600 0.022 0.000 0.950 212 K CA -0.865 55.455 56.287 0.055 0.000 0.849 212 K CB 1.742 34.264 32.500 0.037 0.000 1.100 212 K HN 0.525 nan 8.250 nan 0.000 0.434 213 L N 1.763 123.002 121.223 0.027 0.000 2.601 213 L HA -0.051 4.289 4.340 0.000 0.000 0.277 213 L C 1.350 178.215 176.870 -0.008 0.000 1.219 213 L CA 0.974 55.814 54.840 0.000 0.000 0.915 213 L CB -0.250 41.818 42.059 0.015 0.000 1.160 213 L HN 1.133 nan 8.230 nan 0.000 0.494 214 G N 1.504 110.293 108.800 -0.019 0.000 2.213 214 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 214 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 214 G C 0.087 174.978 174.900 -0.015 0.000 0.991 214 G CA -0.262 44.826 45.100 -0.021 0.000 0.629 214 G HN 0.606 nan 8.290 nan 0.000 0.517 215 D N 0.569 120.961 120.400 -0.015 0.000 2.414 215 D HA 0.446 5.086 4.640 0.000 0.000 0.242 215 D C 0.990 177.286 176.300 -0.007 0.000 1.129 215 D CA 0.143 54.137 54.000 -0.009 0.000 0.885 215 D CB 0.754 41.550 40.800 -0.007 0.000 1.198 215 D HN 0.368 nan 8.370 nan 0.000 0.437 216 I N 2.040 122.611 120.570 0.002 0.000 2.342 216 I HA 0.195 4.365 4.170 0.000 0.000 0.291 216 I C 0.343 176.453 176.117 -0.010 0.000 1.010 216 I CA -0.638 60.663 61.300 0.002 0.000 1.308 216 I CB 0.946 38.954 38.000 0.014 0.000 1.400 216 I HN 0.057 nan 8.210 nan 0.000 0.488 217 V N 3.018 122.919 119.914 -0.021 0.000 3.074 217 V HA 0.967 5.087 4.120 0.000 0.000 0.314 217 V C -0.287 175.788 176.094 -0.032 0.000 1.117 217 V CA -0.770 61.510 62.300 -0.033 0.000 1.014 217 V CB 1.764 33.555 31.823 -0.054 0.000 1.057 217 V HN 0.756 nan 8.190 nan 0.000 0.438 218 A N 3.063 125.859 122.820 -0.040 0.000 2.337 218 A HA 0.904 5.224 4.320 0.000 0.000 0.329 218 A C -0.614 176.934 177.584 -0.059 0.000 1.146 218 A CA -0.753 51.262 52.037 -0.037 0.000 0.800 218 A CB 0.880 19.860 19.000 -0.033 0.000 1.220 218 A HN 0.914 nan 8.150 nan 0.000 0.472 219 I N 2.314 122.854 120.570 -0.050 0.000 2.382 219 I HA 0.195 4.365 4.170 0.000 0.000 0.285 219 I C -0.091 175.989 176.117 -0.062 0.000 1.007 219 I CA -0.217 61.031 61.300 -0.087 0.000 1.142 219 I CB 1.640 39.593 38.000 -0.078 0.000 1.289 219 I HN 0.713 nan 8.210 nan 0.000 0.453 220 Q N 5.261 125.008 119.800 -0.088 0.000 2.314 220 Q HA 0.135 4.475 4.340 0.000 0.000 0.258 220 Q C -0.343 175.640 176.000 -0.029 0.000 0.954 220 Q CA -0.242 55.531 55.803 -0.050 0.000 0.890 220 Q CB 0.732 29.444 28.738 -0.043 0.000 1.210 220 Q HN 0.528 nan 8.270 nan 0.000 0.410 221 D N 0.741 121.130 120.400 -0.017 0.000 2.981 221 D HA -0.185 4.455 4.640 0.000 0.000 0.223 221 D C -0.787 175.559 176.300 0.077 0.000 1.151 221 D CA 1.167 55.124 54.000 -0.071 0.000 0.827 221 D CB -1.308 39.439 40.800 -0.087 0.000 1.101 221 D HN 0.619 nan 8.370 nan 0.000 0.426 222 H N 0.104 119.153 119.070 -0.035 0.000 2.547 222 H HA 0.374 4.931 4.556 0.000 0.000 0.342 222 H C -0.533 174.791 175.328 -0.007 0.000 1.048 222 H CA -0.863 55.196 56.048 0.019 0.000 1.204 222 H CB 1.676 31.519 29.762 0.135 0.000 1.493 222 H HN -0.081 nan 8.280 nan 0.000 0.511 223 D N 1.952 122.365 120.400 0.021 0.000 2.232 223 D HA 0.096 4.736 4.640 0.000 0.000 0.242 223 D C -0.039 176.229 176.300 -0.053 0.000 1.093 223 D CA -0.386 53.602 54.000 -0.020 0.000 0.845 223 D CB 0.820 41.596 40.800 -0.040 0.000 1.124 223 D HN 0.442 nan 8.370 nan 0.000 0.467 224 N N 2.484 121.149 118.700 -0.057 0.000 2.433 224 N HA 0.056 4.797 4.740 0.000 0.000 0.270 224 N C 0.377 175.786 175.510 -0.168 0.000 1.354 224 N CA -0.058 52.932 53.050 -0.099 0.000 0.889 224 N CB 0.999 39.459 38.487 -0.044 0.000 1.285 224 N HN 0.253 nan 8.380 nan 0.000 0.503 225 S N -0.113 115.453 115.700 -0.224 0.000 2.382 225 S HA -0.027 4.443 4.470 0.000 0.000 0.228 225 S C 0.707 174.768 174.600 -0.899 0.000 1.027 225 S CA 1.360 59.254 58.200 -0.509 0.000 0.991 225 S CB 0.172 63.082 63.200 -0.484 0.000 0.823 225 S HN 0.420 nan 8.310 nan 0.000 0.469 226 Y N 0.033 120.302 120.300 -0.051 0.000 3.057 226 Y HA 0.493 5.043 4.550 0.000 0.000 0.148 226 Y C 1.620 177.481 175.900 -0.064 0.000 0.877 226 Y CA -0.467 57.603 58.100 -0.050 0.000 1.833 226 Y CB -0.836 37.599 38.460 -0.043 0.000 1.278 226 Y HN 0.173 nan 8.280 nan 0.000 0.357 227 G N 0.712 109.571 108.800 0.098 0.000 2.599 227 G HA2 0.416 4.376 3.960 0.000 0.000 0.264 227 G HA3 0.416 4.376 3.960 0.000 0.000 0.264 227 G C -0.990 173.847 174.900 -0.105 0.000 1.200 227 G CA -0.329 44.763 45.100 -0.013 0.000 0.896 227 G HN 0.056 nan 8.290 nan 0.000 0.536 228 V N 0.706 120.512 119.914 -0.180 0.000 2.498 228 V HA 0.521 4.641 4.120 0.000 0.000 0.279 228 V C 1.238 177.084 176.094 -0.413 0.000 1.048 228 V CA 0.985 63.064 62.300 -0.368 0.000 0.967 228 V CB 0.560 32.102 31.823 -0.468 0.000 0.988 228 V HN 1.734 nan 8.190 nan 0.000 0.473 229 G N 3.794 112.300 108.800 -0.491 0.000 2.256 229 G HA2 -0.249 3.712 3.960 0.000 0.000 0.272 229 G HA3 -0.249 3.712 3.960 0.000 0.000 0.272 229 G C 0.024 174.592 174.900 -0.553 0.000 1.076 229 G CA 0.282 45.050 45.100 -0.553 0.000 0.882 229 G HN 0.869 nan 8.290 nan 0.000 0.497 230 K N 0.334 120.532 120.400 -0.337 0.000 2.402 230 K HA 0.350 4.671 4.320 0.000 0.000 0.285 230 K C 0.380 176.858 176.600 -0.203 0.000 1.054 230 K CA -0.810 55.364 56.287 -0.188 0.000 1.001 230 K CB -0.212 32.234 32.500 -0.090 0.000 0.946 230 K HN 0.396 nan 8.250 nan 0.000 0.473 231 Y N 4.710 124.900 120.300 -0.184 0.000 2.544 231 Y HA 0.149 4.699 4.550 0.000 0.000 0.330 231 Y C -0.269 175.652 175.900 0.034 0.000 1.136 231 Y CA 0.309 58.422 58.100 0.021 0.000 1.417 231 Y CB 0.438 38.953 38.460 0.093 0.000 1.229 231 Y HN 0.668 nan 8.280 nan 0.000 0.532 232 R N 5.773 125.897 120.500 -0.626 0.000 2.518 232 R HA 0.256 4.596 4.340 0.000 0.000 0.287 232 R C -1.550 174.398 176.300 -0.586 0.000 1.135 232 R CA -1.026 54.783 56.100 -0.484 0.000 0.967 232 R CB 0.844 31.031 30.300 -0.188 0.000 1.212 232 R HN 0.656 nan 8.270 nan 0.000 0.422 233 K N 2.661 122.740 120.400 -0.535 0.000 2.436 233 K HA 0.240 4.560 4.320 0.000 0.000 0.282 233 K C 0.822 177.332 176.600 -0.151 0.000 1.044 233 K CA 1.744 57.855 56.287 -0.294 0.000 1.028 233 K CB 0.582 33.041 32.500 -0.067 0.000 0.919 233 K HN 0.770 nan 8.250 nan 0.000 0.474 234 G N 2.123 110.856 108.800 -0.111 0.000 2.213 234 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 234 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 234 G C 0.254 175.113 174.900 -0.068 0.000 0.991 234 G CA -0.048 45.011 45.100 -0.068 0.000 0.629 234 G HN 0.959 nan 8.290 nan 0.000 0.517 235 A N -0.512 122.253 122.820 -0.092 0.000 2.366 235 A HA 0.774 5.094 4.320 0.000 0.000 0.249 235 A C 0.312 177.875 177.584 -0.036 0.000 1.084 235 A CA 0.622 52.623 52.037 -0.059 0.000 0.794 235 A CB 1.435 20.398 19.000 -0.061 0.000 1.034 235 A HN 1.788 nan 8.150 nan 0.000 0.491 236 V N 1.030 120.933 119.914 -0.019 0.000 2.888 236 V HA 0.705 4.825 4.120 0.000 0.000 0.309 236 V C -0.403 175.696 176.094 0.007 0.000 1.114 236 V CA -0.220 62.075 62.300 -0.009 0.000 0.940 236 V CB 2.429 34.237 31.823 -0.026 0.000 1.021 236 V HN 1.047 nan 8.190 nan 0.000 0.426 237 S N 6.236 121.952 115.700 0.027 0.000 2.568 237 S HA 0.772 5.242 4.470 0.000 0.000 0.293 237 S C -1.126 173.488 174.600 0.023 0.000 1.089 237 S CA -0.577 57.647 58.200 0.040 0.000 0.945 237 S CB 1.657 64.919 63.200 0.104 0.000 1.077 237 S HN 0.634 nan 8.310 nan 0.000 0.485 238 I N 1.897 122.481 120.570 0.023 0.000 2.474 238 I HA 0.728 4.898 4.170 0.000 0.000 0.294 238 I C 0.585 176.719 176.117 0.027 0.000 1.005 238 I CA -0.279 61.031 61.300 0.016 0.000 1.113 238 I CB 1.162 39.173 38.000 0.019 0.000 1.289 238 I HN 0.798 nan 8.210 nan 0.000 0.436 239 G N 4.264 113.073 108.800 0.014 0.000 2.708 239 G HA2 0.665 4.625 3.960 0.000 0.000 0.289 239 G HA3 0.665 4.625 3.960 0.000 0.000 0.289 239 G C -1.785 173.115 174.900 -0.000 0.000 1.416 239 G CA -0.424 44.686 45.100 0.017 0.000 0.829 239 G HN 0.281 nan 8.290 nan 0.000 0.480 240 V N 0.165 120.079 119.914 0.001 0.000 2.555 240 V HA 0.481 4.601 4.120 0.000 0.000 0.302 240 V C 0.133 176.205 176.094 -0.036 0.000 1.038 240 V CA -0.783 61.513 62.300 -0.008 0.000 0.887 240 V CB 1.681 33.510 31.823 0.010 0.000 0.991 240 V HN 0.580 nan 8.190 nan 0.000 0.434 241 V N 5.325 125.207 119.914 -0.053 0.000 2.488 241 V HA 0.181 4.301 4.120 0.000 0.000 0.277 241 V C 0.898 176.940 176.094 -0.086 0.000 1.046 241 V CA 0.587 62.830 62.300 -0.096 0.000 0.986 241 V CB 1.327 33.096 31.823 -0.091 0.000 0.989 241 V HN 0.865 nan 8.190 nan 0.000 0.475 242 V N 1.479 121.314 119.914 -0.132 0.000 3.497 242 V HA 0.410 4.530 4.120 0.000 0.000 0.272 242 V C 0.279 176.359 176.094 -0.023 0.000 1.474 242 V CA 0.713 62.980 62.300 -0.056 0.000 1.025 242 V CB -0.281 31.543 31.823 0.001 0.000 0.820 242 V HN 1.011 nan 8.190 nan 0.000 0.437 243 H N -0.312 118.698 119.070 -0.100 0.000 2.960 243 H HA 0.828 5.384 4.556 0.000 0.000 0.338 243 H C -0.069 175.166 175.328 -0.155 0.000 1.261 243 H CA -0.215 55.755 56.048 -0.130 0.000 1.136 243 H CB 0.997 30.643 29.762 -0.193 0.000 1.875 243 H HN 0.241 nan 8.280 nan 0.000 0.550 244 S N 0.794 116.562 115.700 0.113 0.000 2.624 244 S HA 0.590 5.060 4.470 0.000 0.000 0.263 244 S C 0.696 175.253 174.600 -0.071 0.000 1.287 244 S CA -0.444 57.750 58.200 -0.009 0.000 0.990 244 S CB 0.309 63.519 63.200 0.016 0.000 0.950 244 S HN 1.088 nan 8.310 nan 0.000 0.561 245 A N 0.162 122.837 122.820 -0.242 0.000 2.455 245 A HA 0.462 4.782 4.320 0.000 0.000 0.244 245 A C 0.338 177.840 177.584 -0.136 0.000 1.099 245 A CA -0.288 51.583 52.037 -0.276 0.000 0.786 245 A CB -0.887 17.888 19.000 -0.375 0.000 1.051 245 A HN 1.018 nan 8.150 nan 0.000 0.508 246 C N -0.962 118.272 119.300 -0.111 0.000 2.889 246 C HA 0.547 5.007 4.460 0.000 0.000 0.307 246 C C 1.640 176.636 174.990 0.009 0.000 1.251 246 C CA 0.028 58.977 59.018 -0.115 0.000 1.593 246 C CB 1.303 28.871 27.740 -0.287 0.000 2.104 246 C HN 1.015 nan 8.230 nan 0.000 0.476 247 V N -0.488 119.444 119.914 0.031 0.000 3.174 247 V HA 0.140 4.260 4.120 0.000 0.000 0.254 247 V C 0.787 176.923 176.094 0.071 0.000 1.120 247 V CA 0.890 63.225 62.300 0.059 0.000 1.114 247 V CB -0.461 31.399 31.823 0.062 0.000 0.756 247 V HN 0.719 nan 8.190 nan 0.000 0.467 248 S N 1.270 117.016 115.700 0.077 0.000 2.632 248 S HA 0.763 5.233 4.470 0.000 0.000 0.271 248 S C 0.425 175.138 174.600 0.188 0.000 1.260 248 S CA 0.068 58.333 58.200 0.109 0.000 1.010 248 S CB 1.309 64.552 63.200 0.071 0.000 0.965 248 S HN 0.918 nan 8.310 nan 0.000 0.534 249 A N 0.763 123.687 122.820 0.173 0.000 2.511 249 A HA 0.510 4.830 4.320 0.000 0.000 0.242 249 A C 1.463 179.171 177.584 0.207 0.000 1.069 249 A CA 0.245 52.376 52.037 0.156 0.000 0.763 249 A CB -1.114 17.950 19.000 0.107 0.000 1.001 249 A HN 1.799 nan 8.150 nan 0.000 0.498 250 G N 1.339 110.213 108.800 0.124 0.000 2.179 250 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 250 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 250 G C 0.259 175.122 174.900 -0.061 0.000 0.977 250 G CA 0.593 45.712 45.100 0.031 0.000 0.641 250 G HN 1.040 nan 8.290 nan 0.000 0.533 251 H N -0.013 119.110 119.070 0.088 0.000 2.676 251 H HA 0.684 5.240 4.556 0.000 0.000 0.352 251 H C 0.637 175.968 175.328 0.006 0.000 1.193 251 H CA 0.254 56.349 56.048 0.078 0.000 1.243 251 H CB 1.894 31.722 29.762 0.111 0.000 1.751 251 H HN 0.922 nan 8.280 nan 0.000 0.567 252 G N 0.381 109.234 108.800 0.088 0.000 2.323 252 G HA2 0.098 4.058 3.960 0.000 0.000 0.291 252 G HA3 0.098 4.058 3.960 0.000 0.000 0.291 252 G C -3.182 171.653 174.900 -0.108 0.000 1.278 252 G CA -1.046 44.037 45.100 -0.028 0.000 0.860 252 G HN 0.243 nan 8.290 nan 0.000 0.504 253 P HA 0.332 nan 4.420 nan 0.000 0.264 253 P C 0.576 177.552 177.300 -0.540 0.000 1.193 253 P CA 0.641 63.490 63.100 -0.419 0.000 0.763 253 P CB 0.769 32.262 31.700 -0.344 0.000 0.810 254 G N 2.455 110.580 108.800 -1.124 0.000 2.415 254 G HA2 0.442 4.402 3.960 0.000 0.000 0.269 254 G HA3 0.442 4.402 3.960 0.000 0.000 0.269 254 G C -0.851 173.834 174.900 -0.359 0.000 1.209 254 G CA -0.265 44.405 45.100 -0.716 0.000 0.835 254 G HN 0.352 nan 8.290 nan 0.000 0.534 255 V N 2.194 121.994 119.914 -0.191 0.000 2.487 255 V HA 0.324 4.444 4.120 0.000 0.000 0.298 255 V C -0.053 176.062 176.094 0.035 0.000 1.028 255 V CA -0.738 61.495 62.300 -0.110 0.000 0.860 255 V CB 1.766 33.475 31.823 -0.188 0.000 0.991 255 V HN 0.525 nan 8.190 nan 0.000 0.427 256 V N 5.596 125.538 119.914 0.046 0.000 2.407 256 V HA 0.323 4.444 4.120 0.000 0.000 0.278 256 V C 0.179 176.321 176.094 0.080 0.000 1.037 256 V CA -0.484 61.869 62.300 0.088 0.000 0.900 256 V CB 1.812 33.677 31.823 0.069 0.000 0.983 256 V HN 0.640 nan 8.190 nan 0.000 0.459 257 V N 6.865 126.844 119.914 0.108 0.000 2.614 257 V HA 0.186 4.306 4.120 0.000 0.000 0.291 257 V C 1.060 177.173 176.094 0.033 0.000 1.049 257 V CA 0.381 62.731 62.300 0.084 0.000 1.038 257 V CB 1.170 33.053 31.823 0.101 0.000 0.980 257 V HN 0.893 nan 8.190 nan 0.000 0.481 258 I N 1.589 122.174 120.570 0.025 0.000 4.323 258 I HA 0.489 4.659 4.170 0.000 0.000 0.328 258 I C 0.337 176.448 176.117 -0.009 0.000 1.310 258 I CA 0.358 61.661 61.300 0.006 0.000 1.186 258 I CB 0.564 38.589 38.000 0.042 0.000 1.130 258 I HN 0.583 nan 8.210 nan 0.000 0.411 259 M N 1.129 120.732 119.600 0.005 0.000 2.414 259 M HA 0.495 4.975 4.480 0.000 0.000 0.287 259 M C -1.654 174.639 176.300 -0.012 0.000 1.181 259 M CA -0.150 55.146 55.300 -0.007 0.000 0.933 259 M CB 2.538 35.162 32.600 0.041 0.000 1.732 259 M HN 0.031 nan 8.290 nan 0.000 0.486 260 T N 2.348 116.880 114.554 -0.036 0.000 2.923 260 T HA 0.939 5.289 4.350 0.000 0.000 0.311 260 T C -0.768 173.907 174.700 -0.042 0.000 1.183 260 T CA 0.439 62.519 62.100 -0.033 0.000 1.020 260 T CB 1.928 70.768 68.868 -0.046 0.000 1.165 260 T HN 1.172 nan 8.240 nan 0.000 0.482 261 G N 2.349 111.130 108.800 -0.032 0.000 2.356 261 G HA2 0.386 4.346 3.960 0.000 0.000 0.281 261 G HA3 0.386 4.346 3.960 0.000 0.000 0.281 261 G C -1.834 173.049 174.900 -0.028 0.000 1.246 261 G CA -0.522 44.560 45.100 -0.030 0.000 0.889 261 G HN 0.826 nan 8.290 nan 0.000 0.486 262 D N -0.450 119.934 120.400 -0.026 0.000 2.225 262 D HA 0.401 5.041 4.640 0.000 0.000 0.249 262 D C 1.646 177.924 176.300 -0.035 0.000 1.052 262 D CA 0.086 54.069 54.000 -0.028 0.000 0.909 262 D CB 1.437 42.226 40.800 -0.020 0.000 1.186 262 D HN 0.554 nan 8.370 nan 0.000 0.431 263 E N 1.101 121.279 120.200 -0.038 0.000 2.333 263 E HA -0.200 4.150 4.350 0.000 0.000 0.198 263 E C 1.126 177.698 176.600 -0.047 0.000 1.007 263 E CA 1.004 57.378 56.400 -0.043 0.000 0.845 263 E CB -0.141 29.537 29.700 -0.037 0.000 0.766 263 E HN 0.349 nan 8.360 nan 0.000 0.507 264 S N -0.002 115.677 115.700 -0.036 0.000 2.481 264 S HA 0.005 4.475 4.470 0.000 0.000 0.231 264 S C 1.659 176.234 174.600 -0.040 0.000 0.996 264 S CA 0.667 58.848 58.200 -0.032 0.000 0.942 264 S CB 0.153 63.343 63.200 -0.016 0.000 0.768 264 S HN 0.201 nan 8.310 nan 0.000 0.520 265 K N -0.194 120.178 120.400 -0.047 0.000 2.424 265 K HA 0.465 4.785 4.320 0.000 0.000 0.198 265 K C -0.194 176.343 176.600 -0.105 0.000 1.190 265 K CA 0.140 56.394 56.287 -0.055 0.000 0.935 265 K CB 0.581 33.070 32.500 -0.018 0.000 1.087 265 K HN 0.330 nan 8.250 nan 0.000 0.524 266 I N 2.556 123.068 120.570 -0.097 0.000 2.339 266 I HA 0.243 4.413 4.170 0.000 0.000 0.290 266 I C -0.810 175.231 176.117 -0.126 0.000 0.994 266 I CA -0.578 60.655 61.300 -0.111 0.000 1.191 266 I CB 1.326 39.283 38.000 -0.072 0.000 1.343 266 I HN -0.092 nan 8.210 nan 0.000 0.458 267 L N 8.485 129.598 121.223 -0.183 0.000 2.337 267 L HA 0.433 4.773 4.340 0.000 0.000 0.269 267 L C -2.477 174.327 176.870 -0.110 0.000 1.018 267 L CA -1.847 52.881 54.840 -0.187 0.000 0.876 267 L CB 1.188 43.027 42.059 -0.367 0.000 1.236 267 L HN 0.252 nan 8.230 nan 0.000 0.436 268 P HA 0.196 nan 4.420 nan 0.000 0.275 268 P C -0.746 176.551 177.300 -0.005 0.000 1.227 268 P CA -0.221 62.863 63.100 -0.028 0.000 0.781 268 P CB 0.994 32.677 31.700 -0.028 0.000 0.906 269 E N 1.033 121.241 120.200 0.013 0.000 2.235 269 E HA 0.153 4.503 4.350 0.000 0.000 0.252 269 E C -0.803 175.804 176.600 0.011 0.000 0.886 269 E CA -0.497 55.919 56.400 0.028 0.000 0.767 269 E CB 0.602 30.338 29.700 0.061 0.000 1.205 269 E HN 0.300 nan 8.360 nan 0.000 0.421 270 E N 3.413 123.615 120.200 0.004 0.000 2.265 270 E HA 0.241 4.591 4.350 0.000 0.000 0.272 270 E C -0.362 176.237 176.600 -0.001 0.000 1.067 270 E CA -0.370 56.028 56.400 -0.002 0.000 0.900 270 E CB 0.404 30.099 29.700 -0.007 0.000 1.017 270 E HN 0.336 nan 8.360 nan 0.000 0.431 271 V N 1.708 121.621 119.914 -0.002 0.000 3.164 271 V HA 0.372 4.492 4.120 0.000 0.000 0.313 271 V C 1.047 177.138 176.094 -0.006 0.000 1.188 271 V CA -0.450 61.849 62.300 -0.003 0.000 1.058 271 V CB 1.719 33.542 31.823 0.000 0.000 1.110 271 V HN 0.766 nan 8.190 nan 0.000 0.453 272 E N 0.732 120.928 120.200 -0.007 0.000 2.112 272 E HA -0.010 4.340 4.350 0.000 0.000 0.190 272 E C 0.791 177.384 176.600 -0.011 0.000 0.979 272 E CA 0.550 56.945 56.400 -0.010 0.000 0.814 272 E CB 0.555 30.249 29.700 -0.011 0.000 0.762 272 E HN 0.669 nan 8.360 nan 0.000 0.460 273 R N -0.006 120.488 120.500 -0.010 0.000 2.574 273 R HA 0.572 4.912 4.340 0.000 0.000 0.288 273 R C -1.841 174.456 176.300 -0.004 0.000 1.004 273 R CA -0.151 55.940 56.100 -0.014 0.000 0.895 273 R CB 2.254 32.538 30.300 -0.028 0.000 1.191 273 R HN 0.117 nan 8.270 nan 0.000 0.444 274 A N 4.352 127.171 122.820 -0.003 0.000 2.667 274 A HA 0.318 4.638 4.320 0.000 0.000 0.291 274 A C -1.665 175.927 177.584 0.013 0.000 1.123 274 A CA -0.719 51.333 52.037 0.025 0.000 0.832 274 A CB 0.844 19.860 19.000 0.027 0.000 1.396 274 A HN 0.655 nan 8.150 nan 0.000 0.401 275 N N 2.663 121.354 118.700 -0.015 0.000 2.425 275 N HA 0.249 4.989 4.740 0.000 0.000 0.289 275 N C 0.793 176.245 175.510 -0.097 0.000 1.074 275 N CA -0.401 52.618 53.050 -0.051 0.000 0.905 275 N CB 1.724 40.161 38.487 -0.084 0.000 1.586 275 N HN 0.688 nan 8.380 nan 0.000 0.490 276 I N 1.248 121.815 120.570 -0.005 0.000 2.700 276 I HA -0.137 4.033 4.170 0.000 0.000 0.261 276 I C 1.742 177.784 176.117 -0.125 0.000 1.219 276 I CA 1.201 62.533 61.300 0.054 0.000 1.463 276 I CB -0.187 37.850 38.000 0.062 0.000 1.092 276 I HN 0.407 nan 8.210 nan 0.000 0.452 277 S N 0.967 116.557 115.700 -0.184 0.000 2.419 277 S HA -0.195 4.275 4.470 0.000 0.000 0.233 277 S C 1.434 175.846 174.600 -0.315 0.000 1.016 277 S CA 1.302 59.361 58.200 -0.235 0.000 0.974 277 S CB -0.665 62.418 63.200 -0.194 0.000 0.786 277 S HN 0.514 nan 8.310 nan 0.000 0.492 278 D N 0.716 120.818 120.400 -0.497 0.000 2.350 278 D HA -0.032 4.608 4.640 0.000 0.000 0.216 278 D C 0.122 176.010 176.300 -0.686 0.000 0.968 278 D CA 0.892 54.504 54.000 -0.645 0.000 0.894 278 D CB -0.224 40.058 40.800 -0.864 0.000 0.909 278 D HN 0.692 nan 8.370 nan 0.000 0.520 279 Y N -0.499 119.720 120.300 -0.134 0.000 2.720 279 Y HA 0.388 4.938 4.550 0.000 0.000 0.268 279 Y C 0.153 175.897 175.900 -0.260 0.000 1.142 279 Y CA -0.541 57.464 58.100 -0.158 0.000 1.193 279 Y CB 0.338 38.708 38.460 -0.150 0.000 1.176 279 Y HN -0.226 nan 8.280 nan 0.000 0.542 280 L N 0.000 121.105 121.223 -0.197 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.609 54.840 -0.386 0.000 0.813 280 L CB 0.000 41.826 42.059 -0.388 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502