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 3l4s_1_O DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE GTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 A N 2.799 125.599 122.820 -0.033 0.000 2.407 2 A HA 0.616 4.937 4.320 0.001 0.000 0.248 2 A C -0.493 177.063 177.584 -0.047 0.000 1.082 2 A CA -0.491 51.521 52.037 -0.041 0.000 0.785 2 A CB 0.249 19.222 19.000 -0.044 0.000 1.020 2 A HN 0.781 nan 8.150 nan 0.000 0.489 3 V N 3.397 123.278 119.914 -0.055 0.000 2.521 3 V HA 0.032 4.153 4.120 0.001 0.000 0.286 3 V C 0.666 176.714 176.094 -0.075 0.000 1.034 3 V CA 0.354 62.616 62.300 -0.063 0.000 1.045 3 V CB 0.391 32.174 31.823 -0.066 0.000 0.974 3 V HN 0.805 nan 8.190 nan 0.000 0.480 4 K N 4.317 124.669 120.400 -0.080 0.000 2.285 4 K HA 0.464 4.784 4.320 0.001 0.000 0.286 4 K C -0.803 175.715 176.600 -0.137 0.000 1.072 4 K CA -0.288 55.943 56.287 -0.094 0.000 0.913 4 K CB 1.297 33.750 32.500 -0.079 0.000 1.067 4 K HN 0.477 nan 8.250 nan 0.000 0.479 5 V N 2.561 122.389 119.914 -0.142 0.000 2.459 5 V HA 0.488 4.608 4.120 0.001 0.000 0.295 5 V C -0.144 175.819 176.094 -0.218 0.000 1.029 5 V CA -0.915 61.280 62.300 -0.175 0.000 0.874 5 V CB 1.550 33.299 31.823 -0.123 0.000 0.985 5 V HN 0.845 nan 8.190 nan 0.000 0.438 6 A N 5.776 128.376 122.820 -0.366 0.000 2.324 6 A HA 0.867 5.187 4.320 0.001 0.000 0.330 6 A C -0.628 176.817 177.584 -0.232 0.000 1.165 6 A CA -0.591 51.181 52.037 -0.441 0.000 0.813 6 A CB 0.716 18.995 19.000 -1.201 0.000 1.197 6 A HN 0.770 nan 8.150 nan 0.000 0.484 7 I N 2.293 122.849 120.570 -0.023 0.000 2.330 7 I HA 0.199 4.369 4.170 0.001 0.000 0.289 7 I C -0.371 175.860 176.117 0.190 0.000 1.001 7 I CA -0.576 60.791 61.300 0.113 0.000 1.193 7 I CB 1.518 39.699 38.000 0.302 0.000 1.345 7 I HN 0.641 nan 8.210 nan 0.000 0.461 8 N N 4.935 123.734 118.700 0.165 0.000 2.439 8 N HA 0.517 5.257 4.740 0.001 0.000 0.249 8 N C -0.097 175.578 175.510 0.275 0.000 1.003 8 N CA 0.268 53.478 53.050 0.266 0.000 0.942 8 N CB 1.120 39.778 38.487 0.285 0.000 1.115 8 N HN 0.847 nan 8.380 nan 0.000 0.505 9 G N 3.100 112.082 108.800 0.304 0.000 2.897 9 G HA2 -0.218 3.743 3.960 0.001 0.000 0.436 9 G HA3 -0.218 3.743 3.960 0.001 0.000 0.436 9 G C -0.546 174.556 174.900 0.336 0.000 1.079 9 G CA -0.756 44.523 45.100 0.298 0.000 1.090 9 G HN 0.512 nan 8.290 nan 0.000 0.480 10 F N 3.471 123.503 119.950 0.138 0.000 2.833 10 F HA 0.494 5.021 4.527 0.001 0.000 0.327 10 F C 1.270 177.119 175.800 0.082 0.000 1.184 10 F CA -0.079 57.984 58.000 0.104 0.000 1.328 10 F CB -0.199 38.853 39.000 0.086 0.000 1.440 10 F HN 0.590 nan 8.300 nan 0.000 0.569 11 G N 0.883 109.727 108.800 0.073 0.000 2.574 11 G HA2 0.134 4.095 3.960 0.001 0.000 0.248 11 G HA3 0.134 4.095 3.960 0.001 0.000 0.248 11 G C 1.100 175.965 174.900 -0.059 0.000 1.422 11 G CA -0.419 44.696 45.100 0.026 0.000 1.051 11 G HN 0.129 nan 8.290 nan 0.000 0.560 12 R N -0.778 119.718 120.500 -0.006 0.000 2.113 12 R HA -0.112 4.228 4.340 0.001 0.000 0.244 12 R C 2.405 178.705 176.300 0.000 0.000 1.142 12 R CA 1.049 57.141 56.100 -0.013 0.000 0.953 12 R CB -0.926 29.388 30.300 0.023 0.000 0.860 12 R HN 0.428 nan 8.270 nan 0.000 0.438 13 I N -0.303 120.301 120.570 0.056 0.000 2.193 13 I HA -0.083 4.087 4.170 0.001 0.000 0.240 13 I C 2.492 178.660 176.117 0.084 0.000 1.084 13 I CA 1.474 62.840 61.300 0.110 0.000 1.365 13 I CB -1.936 36.176 38.000 0.187 0.000 1.064 13 I HN 0.204 nan 8.210 nan 0.000 0.410 14 G N 1.182 110.029 108.800 0.079 0.000 2.529 14 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 14 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 14 G C 1.913 176.787 174.900 -0.044 0.000 1.177 14 G CA 0.649 45.812 45.100 0.105 0.000 0.773 14 G HN 0.323 nan 8.290 nan 0.000 0.573 15 R N -0.336 119.936 120.500 -0.380 0.000 2.075 15 R HA 0.122 4.463 4.340 0.001 0.000 0.232 15 R C 2.665 178.878 176.300 -0.145 0.000 1.126 15 R CA 0.819 56.541 56.100 -0.630 0.000 0.963 15 R CB -0.421 29.404 30.300 -0.791 0.000 0.858 15 R HN 0.343 nan 8.270 nan 0.000 0.435 16 L N 0.036 121.226 121.223 -0.055 0.000 2.217 16 L HA -0.058 4.282 4.340 0.001 0.000 0.211 16 L C 2.595 179.513 176.870 0.079 0.000 1.107 16 L CA 0.715 55.575 54.840 0.033 0.000 0.783 16 L CB -0.505 41.575 42.059 0.035 0.000 0.919 16 L HN 0.226 nan 8.230 nan 0.000 0.442 17 A N 0.179 123.054 122.820 0.091 0.000 1.902 17 A HA -0.264 4.056 4.320 0.001 0.000 0.217 17 A C 2.168 179.824 177.584 0.119 0.000 1.181 17 A CA 1.374 53.464 52.037 0.089 0.000 0.623 17 A CB -0.784 18.274 19.000 0.098 0.000 0.818 17 A HN 0.381 nan 8.150 nan 0.000 0.443 18 F N 0.698 120.685 119.950 0.063 0.000 2.069 18 F HA -0.224 4.303 4.527 0.000 0.000 0.298 18 F C 2.506 178.363 175.800 0.095 0.000 1.113 18 F CA 2.111 60.179 58.000 0.113 0.000 1.214 18 F CB -0.153 38.991 39.000 0.239 0.000 0.978 18 F HN 0.114 nan 8.300 nan 0.000 0.474 19 R N -0.362 120.351 120.500 0.355 0.000 2.091 19 R HA -0.208 4.133 4.340 0.001 0.000 0.238 19 R C 2.294 178.687 176.300 0.155 0.000 1.136 19 R CA 1.565 57.871 56.100 0.343 0.000 0.959 19 R CB -0.486 29.998 30.300 0.306 0.000 0.856 19 R HN 0.151 nan 8.270 nan 0.000 0.437 20 R N 1.450 121.995 120.500 0.074 0.000 2.081 20 R HA -0.040 4.301 4.340 0.001 0.000 0.235 20 R C 1.947 178.220 176.300 -0.045 0.000 1.131 20 R CA 1.444 57.547 56.100 0.006 0.000 0.960 20 R CB -0.580 29.715 30.300 -0.009 0.000 0.856 20 R HN 0.209 nan 8.270 nan 0.000 0.436 21 I N 0.866 121.383 120.570 -0.088 0.000 2.567 21 I HA -0.257 3.913 4.170 0.001 0.000 0.257 21 I C 1.560 177.587 176.117 -0.151 0.000 1.184 21 I CA 0.878 62.092 61.300 -0.143 0.000 1.451 21 I CB -0.239 37.642 38.000 -0.200 0.000 1.089 21 I HN 0.219 nan 8.210 nan 0.000 0.441 22 Q N 0.521 120.245 119.800 -0.127 0.000 2.364 22 Q HA -0.141 4.199 4.340 0.001 0.000 0.207 22 Q C 1.360 177.334 176.000 -0.043 0.000 0.970 22 Q CA 1.154 56.916 55.803 -0.068 0.000 0.888 22 Q CB -0.170 28.605 28.738 0.063 0.000 0.951 22 Q HN 0.585 nan 8.270 nan 0.000 0.469 23 E N -0.471 119.702 120.200 -0.045 0.000 2.498 23 E HA 0.120 4.471 4.350 0.001 0.000 0.203 23 E C -0.629 175.936 176.600 -0.058 0.000 1.013 23 E CA -0.095 56.277 56.400 -0.046 0.000 0.927 23 E CB 1.130 30.805 29.700 -0.042 0.000 1.012 23 E HN -0.098 nan 8.360 nan 0.000 0.482 24 V N 2.659 122.531 119.914 -0.069 0.000 2.284 24 V HA 0.130 4.250 4.120 0.001 0.000 0.274 24 V C -0.043 176.010 176.094 -0.068 0.000 1.023 24 V CA -0.672 61.584 62.300 -0.073 0.000 0.808 24 V CB 0.943 32.713 31.823 -0.089 0.000 1.035 24 V HN 0.115 nan 8.190 nan 0.000 0.445 25 E N 2.758 122.925 120.200 -0.055 0.000 2.415 25 E HA 0.371 4.722 4.350 0.001 0.000 0.262 25 E C 1.274 177.844 176.600 -0.049 0.000 1.038 25 E CA 0.830 57.202 56.400 -0.048 0.000 0.921 25 E CB 0.725 30.403 29.700 -0.037 0.000 0.950 25 E HN 0.961 nan 8.360 nan 0.000 0.438 26 G N 2.067 110.838 108.800 -0.049 0.000 2.195 26 G HA2 -0.236 3.724 3.960 0.001 0.000 0.224 26 G HA3 -0.236 3.724 3.960 0.001 0.000 0.224 26 G C -0.043 174.822 174.900 -0.058 0.000 0.990 26 G CA -0.316 44.755 45.100 -0.048 0.000 0.639 26 G HN 0.349 nan 8.290 nan 0.000 0.514 27 L N 0.142 121.323 121.223 -0.070 0.000 2.381 27 L HA 0.822 5.163 4.340 0.001 0.000 0.268 27 L C -0.419 176.393 176.870 -0.098 0.000 0.997 27 L CA -0.838 53.952 54.840 -0.084 0.000 0.818 27 L CB 2.384 44.387 42.059 -0.093 0.000 1.310 27 L HN 0.206 nan 8.230 nan 0.000 0.416 28 E N 1.488 121.628 120.200 -0.100 0.000 2.263 28 E HA 0.403 4.753 4.350 0.001 0.000 0.268 28 E C -1.577 174.956 176.600 -0.111 0.000 0.884 28 E CA -0.651 55.685 56.400 -0.107 0.000 0.766 28 E CB 2.460 32.115 29.700 -0.074 0.000 1.196 28 E HN 0.294 nan 8.360 nan 0.000 0.416 29 V N 5.772 125.603 119.914 -0.138 0.000 2.405 29 V HA 0.039 4.160 4.120 0.001 0.000 0.264 29 V C 1.231 177.315 176.094 -0.016 0.000 1.048 29 V CA 0.043 62.305 62.300 -0.063 0.000 0.966 29 V CB 0.691 32.508 31.823 -0.008 0.000 1.015 29 V HN 0.707 nan 8.190 nan 0.000 0.477 30 V N 2.207 122.101 119.914 -0.034 0.000 3.307 30 V HA 0.660 4.781 4.120 0.001 0.000 0.253 30 V C 0.724 176.820 176.094 0.002 0.000 1.149 30 V CA 0.852 63.140 62.300 -0.020 0.000 1.112 30 V CB 0.066 31.878 31.823 -0.017 0.000 0.777 30 V HN 0.837 nan 8.190 nan 0.000 0.464 31 A N -0.775 122.055 122.820 0.018 0.000 2.572 31 A HA 0.835 5.155 4.320 0.001 0.000 0.295 31 A C -1.314 176.333 177.584 0.105 0.000 1.072 31 A CA -0.441 51.670 52.037 0.124 0.000 0.691 31 A CB 2.362 21.572 19.000 0.351 0.000 1.291 31 A HN 0.443 nan 8.150 nan 0.000 0.404 32 V N 1.551 121.553 119.914 0.146 0.000 2.733 32 V HA 0.558 4.679 4.120 0.001 0.000 0.306 32 V C -1.027 175.218 176.094 0.251 0.000 1.084 32 V CA -0.589 61.759 62.300 0.081 0.000 0.905 32 V CB 2.254 33.899 31.823 -0.297 0.000 1.010 32 V HN 0.995 nan 8.190 nan 0.000 0.424 33 N N 3.572 122.459 118.700 0.312 0.000 2.314 33 N HA 0.594 5.334 4.740 0.001 0.000 0.294 33 N C -1.116 174.544 175.510 0.249 0.000 1.029 33 N CA -0.365 52.877 53.050 0.320 0.000 0.845 33 N CB 2.072 40.776 38.487 0.362 0.000 1.321 33 N HN 0.802 nan 8.380 nan 0.000 0.481 34 D N 1.826 122.344 120.400 0.197 0.000 3.158 34 D HA 0.352 4.992 4.640 0.001 0.000 0.314 34 D C -0.813 175.560 176.300 0.122 0.000 1.308 34 D CA -0.260 53.847 54.000 0.178 0.000 1.001 34 D CB 0.868 41.792 40.800 0.206 0.000 1.389 34 D HN 0.441 nan 8.370 nan 0.000 0.595 35 L N 1.066 122.347 121.223 0.095 0.000 3.141 35 L HA 0.338 4.679 4.340 0.001 0.000 0.263 35 L C 0.357 177.257 176.870 0.050 0.000 1.312 35 L CA -0.012 54.862 54.840 0.056 0.000 1.012 35 L CB 1.114 43.189 42.059 0.026 0.000 1.408 35 L HN 0.171 nan 8.230 nan 0.000 0.559 36 T N -1.548 113.041 114.554 0.058 0.000 2.731 36 T HA 0.342 4.692 4.350 0.001 0.000 0.300 36 T C -1.736 172.986 174.700 0.036 0.000 1.283 36 T CA -0.591 61.536 62.100 0.045 0.000 1.005 36 T CB 1.658 70.560 68.868 0.056 0.000 1.420 36 T HN 0.309 nan 8.240 nan 0.000 0.503 37 D N 0.460 120.874 120.400 0.023 0.000 2.387 37 D HA 0.299 4.939 4.640 0.001 0.000 0.251 37 D C 0.703 177.012 176.300 0.015 0.000 1.141 37 D CA -0.355 53.652 54.000 0.013 0.000 0.987 37 D CB 0.332 41.134 40.800 0.003 0.000 1.116 37 D HN 0.412 nan 8.370 nan 0.000 0.491 38 D N -0.042 120.366 120.400 0.013 0.000 2.149 38 D HA -0.172 4.469 4.640 0.001 0.000 0.198 38 D C 1.167 177.460 176.300 -0.012 0.000 0.990 38 D CA 1.236 55.253 54.000 0.028 0.000 0.839 38 D CB -0.163 40.667 40.800 0.050 0.000 0.948 38 D HN 0.569 nan 8.370 nan 0.000 0.460 39 D N -0.650 119.748 120.400 -0.003 0.000 2.097 39 D HA -0.146 4.495 4.640 0.001 0.000 0.195 39 D C 1.940 178.246 176.300 0.009 0.000 0.989 39 D CA 0.861 54.859 54.000 -0.003 0.000 0.827 39 D CB 0.064 40.859 40.800 -0.008 0.000 0.966 39 D HN -0.026 nan 8.370 nan 0.000 0.456 40 M N -0.095 119.511 119.600 0.010 0.000 2.086 40 M HA -0.070 4.411 4.480 0.001 0.000 0.261 40 M C 1.651 177.981 176.300 0.049 0.000 1.067 40 M CA 1.446 56.771 55.300 0.041 0.000 1.116 40 M CB -0.363 32.257 32.600 0.034 0.000 1.348 40 M HN 0.076 nan 8.290 nan 0.000 0.407 41 L N -0.318 120.905 121.223 0.000 0.000 1.971 41 L HA -0.230 4.110 4.340 0.001 0.000 0.215 41 L C 2.591 179.306 176.870 -0.258 0.000 1.072 41 L CA 1.551 56.368 54.840 -0.037 0.000 0.758 41 L CB -1.424 40.564 42.059 -0.118 0.000 0.889 41 L HN 0.463 nan 8.230 nan 0.000 0.433 42 A N -0.672 121.873 122.820 -0.458 0.000 1.908 42 A HA -0.325 3.995 4.320 0.001 0.000 0.218 42 A C 2.104 179.547 177.584 -0.235 0.000 1.181 42 A CA 2.215 53.925 52.037 -0.544 0.000 0.627 42 A CB -0.974 17.821 19.000 -0.342 0.000 0.818 42 A HN 0.572 nan 8.150 nan 0.000 0.445 43 H N -0.322 118.671 119.070 -0.129 0.000 2.353 43 H HA 0.002 4.558 4.556 0.000 0.000 0.300 43 H C 1.694 177.045 175.328 0.038 0.000 1.090 43 H CA 2.026 58.086 56.048 0.020 0.000 1.327 43 H CB -0.198 29.601 29.762 0.062 0.000 1.383 43 H HN 0.380 nan 8.280 nan 0.000 0.508 44 L N -0.513 120.712 121.223 0.003 0.000 2.240 44 L HA -0.065 4.276 4.340 0.001 0.000 0.211 44 L C 2.248 179.012 176.870 -0.176 0.000 1.106 44 L CA 0.316 55.124 54.840 -0.054 0.000 0.793 44 L CB -0.236 41.822 42.059 -0.002 0.000 0.927 44 L HN 0.292 nan 8.230 nan 0.000 0.446 45 L N 0.465 121.535 121.223 -0.255 0.000 2.017 45 L HA -0.232 4.109 4.340 0.001 0.000 0.208 45 L C 2.517 179.189 176.870 -0.330 0.000 1.073 45 L CA 1.915 56.531 54.840 -0.373 0.000 0.745 45 L CB -0.552 41.203 42.059 -0.506 0.000 0.894 45 L HN 0.130 nan 8.230 nan 0.000 0.432 46 K N -1.936 118.250 120.400 -0.357 0.000 2.057 46 K HA -0.131 4.190 4.320 0.001 0.000 0.206 46 K C -0.395 175.882 176.600 -0.538 0.000 1.050 46 K CA 0.935 56.959 56.287 -0.438 0.000 0.935 46 K CB -0.034 32.080 32.500 -0.644 0.000 0.715 46 K HN 0.281 nan 8.250 nan 0.000 0.439 47 Y N 0.187 120.373 120.300 -0.189 0.000 2.364 47 Y HA 0.334 4.884 4.550 -0.001 0.000 0.340 47 Y C -0.809 175.022 175.900 -0.115 0.000 0.975 47 Y CA -1.450 56.553 58.100 -0.162 0.000 1.089 47 Y CB 1.790 40.083 38.460 -0.277 0.000 1.192 47 Y HN -0.069 nan 8.280 nan 0.000 0.454 48 D N 1.403 121.865 120.400 0.103 0.000 2.736 48 D HA 0.171 4.812 4.640 0.001 0.000 0.243 48 D C 0.357 176.686 176.300 0.048 0.000 1.304 48 D CA -0.128 53.900 54.000 0.045 0.000 0.934 48 D CB 2.041 42.851 40.800 0.018 0.000 1.382 48 D HN 0.618 nan 8.370 nan 0.000 0.571 49 T N 2.878 117.455 114.554 0.038 0.000 2.597 49 T HA -0.174 4.176 4.350 0.001 0.000 0.267 49 T C 1.829 176.538 174.700 0.016 0.000 1.053 49 T CA 1.364 63.483 62.100 0.030 0.000 1.165 49 T CB 0.081 68.967 68.868 0.030 0.000 0.863 49 T HN 0.464 nan 8.240 nan 0.000 0.427 50 M N 0.289 119.889 119.600 0.001 0.000 2.466 50 M HA 0.180 4.661 4.480 0.001 0.000 0.265 50 M C 1.990 178.284 176.300 -0.009 0.000 1.122 50 M CA 0.957 56.248 55.300 -0.015 0.000 1.157 50 M CB -0.698 31.878 32.600 -0.040 0.000 1.352 50 M HN 0.148 nan 8.290 nan 0.000 0.464 51 Q N 0.568 120.368 119.800 0.000 0.000 2.360 51 Q HA 0.328 4.668 4.340 0.001 0.000 0.202 51 Q C 0.766 176.776 176.000 0.017 0.000 0.915 51 Q CA 0.533 56.340 55.803 0.006 0.000 0.943 51 Q CB 0.340 29.085 28.738 0.012 0.000 1.064 51 Q HN 0.589 nan 8.270 nan 0.000 0.511 52 G N 1.634 110.448 108.800 0.023 0.000 2.746 52 G HA2 -0.251 3.710 3.960 0.001 0.000 0.685 52 G HA3 -0.251 3.710 3.960 0.001 0.000 0.685 52 G C -0.907 174.018 174.900 0.043 0.000 1.350 52 G CA -0.801 44.317 45.100 0.030 0.000 0.837 52 G HN 0.252 nan 8.290 nan 0.000 0.564 53 R N -0.760 119.764 120.500 0.040 0.000 2.623 53 R HA 0.315 4.655 4.340 0.001 0.000 0.271 53 R C 0.611 176.920 176.300 0.015 0.000 1.043 53 R CA -0.160 55.946 56.100 0.010 0.000 1.083 53 R CB 0.269 30.570 30.300 0.002 0.000 0.974 53 R HN 0.512 nan 8.270 nan 0.000 0.436 54 F N 2.366 122.229 119.950 -0.146 0.000 2.538 54 F HA -0.051 4.477 4.527 0.002 0.000 0.371 54 F C 1.535 177.289 175.800 -0.078 0.000 1.087 54 F CA 0.303 58.246 58.000 -0.095 0.000 1.250 54 F CB 0.848 39.784 39.000 -0.106 0.000 1.110 54 F HN 0.662 nan 8.300 nan 0.000 0.570 55 T N 2.185 116.242 114.554 -0.830 0.000 2.812 55 T HA 0.149 4.499 4.350 0.001 0.000 0.264 55 T C 1.402 175.773 174.700 -0.547 0.000 1.042 55 T CA 0.573 62.342 62.100 -0.552 0.000 1.140 55 T CB -1.003 67.627 68.868 -0.397 0.000 0.870 55 T HN 0.660 nan 8.240 nan 0.000 0.445 56 G N 0.435 108.675 108.800 -0.933 0.000 2.479 56 G HA2 0.381 4.342 3.960 0.001 0.000 0.275 56 G HA3 0.381 4.342 3.960 0.001 0.000 0.275 56 G C -0.674 174.248 174.900 0.036 0.000 1.421 56 G CA -0.616 44.304 45.100 -0.300 0.000 1.059 56 G HN 0.516 nan 8.290 nan 0.000 0.535 57 E N -1.529 118.775 120.200 0.173 0.000 2.199 57 E HA 0.499 4.849 4.350 0.001 0.000 0.269 57 E C -1.285 175.442 176.600 0.212 0.000 0.899 57 E CA -0.545 55.949 56.400 0.156 0.000 0.772 57 E CB 2.037 31.790 29.700 0.088 0.000 1.155 57 E HN 0.123 nan 8.360 nan 0.000 0.408 58 V N 4.007 124.007 119.914 0.143 0.000 2.487 58 V HA 0.371 4.492 4.120 0.001 0.000 0.298 58 V C -0.800 175.334 176.094 0.068 0.000 1.028 58 V CA -0.759 61.600 62.300 0.098 0.000 0.860 58 V CB 1.589 33.391 31.823 -0.036 0.000 0.991 58 V HN 0.711 nan 8.190 nan 0.000 0.427 59 E N 3.499 123.758 120.200 0.098 0.000 2.292 59 E HA 0.660 5.011 4.350 0.001 0.000 0.272 59 E C -1.461 175.202 176.600 0.106 0.000 0.881 59 E CA -1.006 55.442 56.400 0.080 0.000 0.754 59 E CB 2.336 32.078 29.700 0.071 0.000 1.201 59 E HN 0.267 nan 8.360 nan 0.000 0.425 60 V N 2.722 122.683 119.914 0.078 0.000 2.521 60 V HA 0.211 4.331 4.120 0.001 0.000 0.286 60 V C 0.569 176.701 176.094 0.064 0.000 1.034 60 V CA -0.111 62.240 62.300 0.087 0.000 1.045 60 V CB 0.354 32.207 31.823 0.050 0.000 0.974 60 V HN 0.610 nan 8.190 nan 0.000 0.480 61 V N 1.518 121.468 119.914 0.059 0.000 3.145 61 V HA 0.641 4.762 4.120 0.001 0.000 0.311 61 V C 0.800 176.893 176.094 -0.002 0.000 1.238 61 V CA -0.576 61.738 62.300 0.023 0.000 1.066 61 V CB 1.544 33.375 31.823 0.013 0.000 1.144 61 V HN 0.526 nan 8.190 nan 0.000 0.465 62 D N 1.869 122.259 120.400 -0.017 0.000 2.182 62 D HA -0.080 4.561 4.640 0.001 0.000 0.193 62 D C 1.957 178.216 176.300 -0.068 0.000 0.999 62 D CA 2.929 56.908 54.000 -0.034 0.000 0.850 62 D CB -0.762 40.021 40.800 -0.029 0.000 0.994 62 D HN 0.951 nan 8.370 nan 0.000 0.450 63 G N -1.892 106.852 108.800 -0.092 0.000 2.708 63 G HA2 0.296 4.256 3.960 0.001 0.000 0.210 63 G HA3 0.296 4.256 3.960 0.001 0.000 0.210 63 G C 0.794 175.553 174.900 -0.236 0.000 1.141 63 G CA 1.145 46.147 45.100 -0.164 0.000 0.788 63 G HN 0.624 nan 8.290 nan 0.000 0.531 64 G N -0.509 108.197 108.800 -0.156 0.000 2.060 64 G HA2 0.374 4.334 3.960 0.001 0.000 0.060 64 G HA3 0.374 4.334 3.960 0.001 0.000 0.060 64 G C -0.595 174.334 174.900 0.048 0.000 0.724 64 G CA -0.119 44.900 45.100 -0.135 0.000 1.129 64 G HN 0.849 nan 8.290 nan 0.000 0.374 65 F N -0.475 119.404 119.950 -0.119 0.000 2.668 65 F HA 0.896 5.423 4.527 0.001 0.000 0.309 65 F C -0.728 175.042 175.800 -0.049 0.000 1.117 65 F CA -1.419 56.528 58.000 -0.088 0.000 0.951 65 F CB 1.653 40.582 39.000 -0.118 0.000 1.323 65 F HN 0.422 nan 8.300 nan 0.000 0.451 66 R N 1.722 122.327 120.500 0.175 0.000 2.338 66 R HA 0.756 5.097 4.340 0.001 0.000 0.317 66 R C -1.871 174.552 176.300 0.205 0.000 0.968 66 R CA -0.852 55.318 56.100 0.118 0.000 0.849 66 R CB 2.038 32.388 30.300 0.083 0.000 1.128 66 R HN 0.714 nan 8.270 nan 0.000 0.448 67 V N 4.655 124.701 119.914 0.219 0.000 2.407 67 V HA 0.173 4.294 4.120 0.001 0.000 0.291 67 V C -0.043 176.198 176.094 0.245 0.000 1.018 67 V CA -0.925 61.554 62.300 0.298 0.000 0.842 67 V CB 1.321 33.413 31.823 0.448 0.000 0.996 67 V HN 0.983 nan 8.190 nan 0.000 0.426 68 N N 4.212 123.045 118.700 0.222 0.000 2.699 68 N HA -0.248 4.492 4.740 0.001 0.000 0.256 68 N C 1.242 176.812 175.510 0.099 0.000 0.993 68 N CA 0.642 53.778 53.050 0.144 0.000 0.759 68 N CB -0.704 37.867 38.487 0.141 0.000 0.906 68 N HN 1.376 nan 8.380 nan 0.000 0.541 69 G N -0.889 107.964 108.800 0.088 0.000 2.284 69 G HA2 -0.406 3.554 3.960 0.001 0.000 0.261 69 G HA3 -0.406 3.554 3.960 0.001 0.000 0.261 69 G C 0.149 175.080 174.900 0.050 0.000 0.997 69 G CA 0.893 46.028 45.100 0.059 0.000 0.621 69 G HN 0.486 nan 8.290 nan 0.000 0.534 70 K N 1.096 121.534 120.400 0.064 0.000 2.234 70 K HA 0.449 4.770 4.320 0.001 0.000 0.282 70 K C 0.046 176.662 176.600 0.027 0.000 1.039 70 K CA -0.372 55.941 56.287 0.043 0.000 0.928 70 K CB 1.228 33.758 32.500 0.050 0.000 1.039 70 K HN 0.338 nan 8.250 nan 0.000 0.470 71 E N 2.278 122.471 120.200 -0.012 0.000 2.259 71 E HA 0.126 4.477 4.350 0.001 0.000 0.281 71 E C -1.170 175.353 176.600 -0.129 0.000 1.037 71 E CA -0.487 55.874 56.400 -0.066 0.000 0.854 71 E CB 0.850 30.517 29.700 -0.055 0.000 1.051 71 E HN 0.165 nan 8.360 nan 0.000 0.409 72 V N 5.904 125.638 119.914 -0.299 0.000 2.384 72 V HA 0.247 4.368 4.120 0.001 0.000 0.287 72 V C -0.014 175.771 176.094 -0.515 0.000 1.020 72 V CA -0.863 61.169 62.300 -0.447 0.000 0.850 72 V CB 1.407 32.758 31.823 -0.787 0.000 0.987 72 V HN 0.625 nan 8.190 nan 0.000 0.436 73 K N 2.994 123.225 120.400 -0.282 0.000 2.185 73 K HA 0.582 4.903 4.320 0.001 0.000 0.271 73 K C 0.142 176.520 176.600 -0.369 0.000 1.013 73 K CA -0.139 55.972 56.287 -0.293 0.000 0.943 73 K CB 1.576 34.027 32.500 -0.082 0.000 0.998 73 K HN 0.823 nan 8.250 nan 0.000 0.468 74 S N 1.717 117.048 115.700 -0.616 0.000 2.548 74 S HA 0.755 5.225 4.470 0.001 0.000 0.286 74 S C -0.876 173.245 174.600 -0.798 0.000 1.098 74 S CA -0.868 57.063 58.200 -0.449 0.000 0.930 74 S CB 0.790 63.866 63.200 -0.207 0.000 1.070 74 S HN 0.410 nan 8.310 nan 0.000 0.480 75 F N 0.144 120.102 119.950 0.013 0.000 2.629 75 F HA 0.735 5.262 4.527 0.001 0.000 0.316 75 F C 0.780 176.588 175.800 0.012 0.000 1.081 75 F CA -0.958 57.042 58.000 -0.000 0.000 0.954 75 F CB 2.413 41.396 39.000 -0.029 0.000 1.337 75 F HN 0.605 nan 8.300 nan 0.000 0.474 76 S N 0.685 116.498 115.700 0.189 0.000 2.526 76 S HA 0.211 4.682 4.470 0.001 0.000 0.220 76 S C -1.141 173.506 174.600 0.078 0.000 1.159 76 S CA -0.210 58.053 58.200 0.106 0.000 1.196 76 S CB -0.411 62.825 63.200 0.060 0.000 1.225 76 S HN 0.538 nan 8.310 nan 0.000 0.432 77 E N 2.598 122.844 120.200 0.077 0.000 2.102 77 E HA 0.436 4.787 4.350 0.001 0.000 0.263 77 E C -1.777 174.831 176.600 0.012 0.000 0.894 77 E CA -2.222 54.185 56.400 0.013 0.000 0.746 77 E CB 1.256 30.924 29.700 -0.054 0.000 1.129 77 E HN 0.139 nan 8.360 nan 0.000 0.416 78 P HA -0.041 nan 4.420 nan 0.000 0.223 78 P C -0.214 177.123 177.300 0.062 0.000 1.151 78 P CA 0.537 63.649 63.100 0.021 0.000 0.787 78 P CB 0.301 31.984 31.700 -0.028 0.000 0.788 79 D N -0.036 120.378 120.400 0.023 0.000 2.396 79 D HA 0.348 4.988 4.640 0.001 0.000 0.225 79 D C 1.191 177.467 176.300 -0.040 0.000 1.121 79 D CA -0.576 53.446 54.000 0.036 0.000 0.853 79 D CB 1.103 41.898 40.800 -0.008 0.000 1.043 79 D HN -0.113 nan 8.370 nan 0.000 0.500 80 A N 3.106 125.903 122.820 -0.039 0.000 1.933 80 A HA -0.172 4.149 4.320 0.001 0.000 0.218 80 A C 2.091 179.470 177.584 -0.343 0.000 1.175 80 A CA 1.827 53.665 52.037 -0.331 0.000 0.628 80 A CB -0.692 17.771 19.000 -0.895 0.000 0.814 80 A HN 0.647 nan 8.150 nan 0.000 0.444 81 S N -0.508 115.072 115.700 -0.200 0.000 2.493 81 S HA -0.127 4.344 4.470 0.001 0.000 0.243 81 S C 1.377 175.860 174.600 -0.194 0.000 0.991 81 S CA 1.610 59.715 58.200 -0.158 0.000 0.957 81 S CB -0.295 62.863 63.200 -0.071 0.000 0.756 81 S HN 0.616 nan 8.310 nan 0.000 0.521 82 K N 0.133 120.394 120.400 -0.232 0.000 2.372 82 K HA 0.382 4.703 4.320 0.001 0.000 0.200 82 K C -0.277 176.093 176.600 -0.384 0.000 1.022 82 K CA -0.234 55.910 56.287 -0.238 0.000 1.125 82 K CB 0.189 32.594 32.500 -0.159 0.000 0.855 82 K HN 0.374 nan 8.250 nan 0.000 0.524 83 L N 2.342 123.194 121.223 -0.617 0.000 2.418 83 L HA 0.174 4.515 4.340 0.001 0.000 0.265 83 L C -1.885 174.398 176.870 -0.978 0.000 1.143 83 L CA -1.762 52.440 54.840 -1.063 0.000 0.809 83 L CB 0.422 41.406 42.059 -1.793 0.000 1.124 83 L HN -0.095 nan 8.230 nan 0.000 0.456 84 P HA 0.057 nan 4.420 nan 0.000 0.208 84 P C 0.219 177.479 177.300 -0.067 0.000 1.837 84 P CA -0.066 62.792 63.100 -0.405 0.000 0.953 84 P CB -0.249 31.251 31.700 -0.333 0.000 1.870 85 W N 0.545 121.766 121.300 -0.131 0.000 2.436 85 W HA -0.038 4.622 4.660 0.001 0.000 0.284 85 W C 2.249 178.737 176.519 -0.051 0.000 1.225 85 W CA -0.070 57.226 57.345 -0.081 0.000 1.271 85 W CB -0.110 29.324 29.460 -0.043 0.000 1.114 85 W HN 0.120 nan 8.180 nan 0.000 0.559 86 K N 1.081 121.586 120.400 0.175 0.000 1.984 86 K HA -0.194 4.127 4.320 0.001 0.000 0.209 86 K C 1.569 178.215 176.600 0.076 0.000 1.046 86 K CA 2.088 58.434 56.287 0.098 0.000 0.934 86 K CB -0.513 32.020 32.500 0.054 0.000 0.717 86 K HN -0.211 nan 8.250 nan 0.000 0.438 87 D N 0.099 120.533 120.400 0.056 0.000 2.172 87 D HA -0.178 4.462 4.640 0.001 0.000 0.196 87 D C 1.488 177.832 176.300 0.074 0.000 0.999 87 D CA 1.202 55.232 54.000 0.050 0.000 0.856 87 D CB 0.092 40.910 40.800 0.030 0.000 0.934 87 D HN 0.235 nan 8.370 nan 0.000 0.453 88 L N -0.767 120.525 121.223 0.114 0.000 2.529 88 L HA 0.126 4.467 4.340 0.001 0.000 0.223 88 L C 0.414 177.326 176.870 0.070 0.000 1.113 88 L CA 0.053 54.964 54.840 0.118 0.000 0.861 88 L CB 0.023 42.200 42.059 0.197 0.000 1.012 88 L HN 0.052 nan 8.230 nan 0.000 0.461 89 N N 1.135 119.873 118.700 0.063 0.000 2.816 89 N HA -0.141 4.600 4.740 0.001 0.000 0.247 89 N C -0.288 175.211 175.510 -0.019 0.000 1.100 89 N CA 0.283 53.347 53.050 0.023 0.000 0.687 89 N CB -0.624 37.870 38.487 0.012 0.000 1.003 89 N HN 0.072 nan 8.380 nan 0.000 0.554 90 I N 1.204 121.750 120.570 -0.039 0.000 2.533 90 I HA 0.001 4.172 4.170 0.001 0.000 0.284 90 I C 1.723 177.759 176.117 -0.136 0.000 1.109 90 I CA 0.311 61.511 61.300 -0.167 0.000 1.412 90 I CB 0.551 38.306 38.000 -0.409 0.000 1.396 90 I HN 0.092 nan 8.210 nan 0.000 0.543 91 D N 5.156 125.475 120.400 -0.135 0.000 2.162 91 D HA 0.031 4.671 4.640 0.001 0.000 0.205 91 D C 0.331 176.557 176.300 -0.123 0.000 0.964 91 D CA 1.346 55.285 54.000 -0.102 0.000 0.847 91 D CB 0.666 41.416 40.800 -0.083 0.000 0.988 91 D HN 0.260 nan 8.370 nan 0.000 0.480 92 V N 1.149 120.959 119.914 -0.173 0.000 2.808 92 V HA 0.264 4.385 4.120 0.001 0.000 0.308 92 V C -0.283 175.644 176.094 -0.279 0.000 1.099 92 V CA -0.876 61.319 62.300 -0.175 0.000 0.920 92 V CB 2.950 34.702 31.823 -0.119 0.000 1.014 92 V HN -0.260 nan 8.190 nan 0.000 0.425 93 V N 5.213 124.936 119.914 -0.317 0.000 2.370 93 V HA 0.392 4.513 4.120 0.001 0.000 0.279 93 V C 0.039 175.975 176.094 -0.262 0.000 1.029 93 V CA -0.461 61.575 62.300 -0.440 0.000 0.870 93 V CB 1.627 33.015 31.823 -0.725 0.000 0.984 93 V HN 0.647 nan 8.190 nan 0.000 0.451 94 L N 4.431 125.545 121.223 -0.182 0.000 2.325 94 L HA 0.325 4.665 4.340 0.001 0.000 0.284 94 L C 0.353 177.202 176.870 -0.035 0.000 1.089 94 L CA -0.155 54.648 54.840 -0.063 0.000 0.836 94 L CB 0.902 42.962 42.059 0.001 0.000 1.184 94 L HN 0.666 nan 8.230 nan 0.000 0.444 95 E N 3.222 123.427 120.200 0.009 0.000 1.993 95 E HA 0.173 4.524 4.350 0.001 0.000 0.271 95 E C -0.438 176.267 176.600 0.174 0.000 1.008 95 E CA -0.359 56.090 56.400 0.081 0.000 0.814 95 E CB 0.484 30.247 29.700 0.104 0.000 1.098 95 E HN 0.539 nan 8.360 nan 0.000 0.407 96 C N 3.046 122.467 119.300 0.201 0.000 2.994 96 C HA 0.137 4.598 4.460 0.001 0.000 0.284 96 C C 1.787 176.929 174.990 0.252 0.000 1.404 96 C CA 0.320 59.467 59.018 0.216 0.000 1.775 96 C CB -1.178 26.680 27.740 0.198 0.000 2.458 96 C HN 0.828 nan 8.230 nan 0.000 0.593 97 T N -2.200 112.550 114.554 0.327 0.000 3.023 97 T HA 0.205 4.555 4.350 0.001 0.000 0.266 97 T C 1.853 176.816 174.700 0.438 0.000 1.093 97 T CA 1.614 63.961 62.100 0.412 0.000 1.129 97 T CB -0.209 68.976 68.868 0.528 0.000 0.899 97 T HN 0.980 nan 8.240 nan 0.000 0.491 98 G N 0.504 109.481 108.800 0.296 0.000 2.179 98 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 98 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 98 G C 0.429 175.290 174.900 -0.066 0.000 0.977 98 G CA 0.311 45.466 45.100 0.093 0.000 0.641 98 G HN 0.577 nan 8.290 nan 0.000 0.533 99 F N -0.883 119.156 119.950 0.148 0.000 2.682 99 F HA 0.473 5.000 4.527 0.001 0.000 0.308 99 F C 0.896 176.568 175.800 -0.213 0.000 1.093 99 F CA -0.274 57.714 58.000 -0.020 0.000 1.244 99 F CB 0.671 39.633 39.000 -0.064 0.000 1.052 99 F HN 0.190 nan 8.300 nan 0.000 0.573 100 Y N -0.429 120.000 120.300 0.215 0.000 2.629 100 Y HA 0.144 4.695 4.550 0.001 0.000 0.282 100 Y C 0.971 176.949 175.900 0.131 0.000 0.994 100 Y CA -0.717 57.485 58.100 0.170 0.000 1.126 100 Y CB 0.027 38.613 38.460 0.210 0.000 1.187 100 Y HN -0.098 nan 8.280 nan 0.000 0.600 101 T N -3.004 111.653 114.554 0.171 0.000 3.341 101 T HA 0.246 4.597 4.350 0.001 0.000 0.234 101 T C -0.435 174.326 174.700 0.102 0.000 0.890 101 T CA -0.214 61.964 62.100 0.129 0.000 0.952 101 T CB -0.316 68.594 68.868 0.069 0.000 1.146 101 T HN 0.278 nan 8.240 nan 0.000 0.591 102 D N -0.315 120.162 120.400 0.129 0.000 2.947 102 D HA 0.269 4.909 4.640 0.001 0.000 0.224 102 D C 0.874 177.247 176.300 0.121 0.000 1.230 102 D CA -0.855 53.205 54.000 0.100 0.000 0.871 102 D CB 1.812 42.657 40.800 0.074 0.000 1.671 102 D HN -0.096 nan 8.370 nan 0.000 0.507 103 K N 1.868 122.327 120.400 0.097 0.000 2.063 103 K HA -0.171 4.149 4.320 0.001 0.000 0.208 103 K C 0.607 177.268 176.600 0.102 0.000 1.048 103 K CA 1.435 57.780 56.287 0.097 0.000 0.928 103 K CB 0.048 32.593 32.500 0.074 0.000 0.713 103 K HN 0.547 nan 8.250 nan 0.000 0.442 104 D N 0.424 120.877 120.400 0.088 0.000 2.144 104 D HA -0.109 4.531 4.640 0.001 0.000 0.200 104 D C 1.873 178.240 176.300 0.112 0.000 0.978 104 D CA 1.079 55.130 54.000 0.084 0.000 0.833 104 D CB 0.175 41.012 40.800 0.062 0.000 0.961 104 D HN 0.254 nan 8.370 nan 0.000 0.470 105 K N 0.751 121.234 120.400 0.138 0.000 1.984 105 K HA -0.015 4.305 4.320 0.001 0.000 0.209 105 K C 2.117 178.907 176.600 0.316 0.000 1.046 105 K CA 1.029 57.436 56.287 0.201 0.000 0.934 105 K CB -0.108 32.490 32.500 0.164 0.000 0.717 105 K HN -0.050 nan 8.250 nan 0.000 0.438 106 A N 1.230 124.242 122.820 0.319 0.000 2.186 106 A HA -0.222 4.098 4.320 0.001 0.000 0.219 106 A C 1.991 179.702 177.584 0.211 0.000 1.159 106 A CA 1.440 53.654 52.037 0.295 0.000 0.680 106 A CB -0.469 18.700 19.000 0.283 0.000 0.787 106 A HN 0.297 nan 8.150 nan 0.000 0.467 107 Q N 0.199 120.096 119.800 0.161 0.000 2.297 107 Q HA -0.070 4.271 4.340 0.001 0.000 0.208 107 Q C 1.852 177.912 176.000 0.101 0.000 0.981 107 Q CA 1.783 57.659 55.803 0.121 0.000 0.876 107 Q CB -0.653 28.142 28.738 0.094 0.000 0.921 107 Q HN 0.584 nan 8.270 nan 0.000 0.446 108 A N -0.150 122.716 122.820 0.076 0.000 1.940 108 A HA -0.239 4.082 4.320 0.001 0.000 0.219 108 A C 1.790 179.354 177.584 -0.033 0.000 1.176 108 A CA 1.677 53.716 52.037 0.002 0.000 0.631 108 A CB -0.929 18.069 19.000 -0.003 0.000 0.814 108 A HN 0.582 nan 8.150 nan 0.000 0.446 109 H N -0.283 118.833 119.070 0.077 0.000 2.421 109 H HA -0.082 4.474 4.556 0.001 0.000 0.298 109 H C 2.061 177.511 175.328 0.204 0.000 1.087 109 H CA 1.625 57.787 56.048 0.190 0.000 1.330 109 H CB -0.138 29.731 29.762 0.178 0.000 1.388 109 H HN 0.415 nan 8.280 nan 0.000 0.526 110 I N 0.756 121.466 120.570 0.233 0.000 2.353 110 I HA -0.149 4.022 4.170 0.001 0.000 0.248 110 I C 2.045 178.230 176.117 0.112 0.000 1.119 110 I CA 0.820 62.211 61.300 0.152 0.000 1.417 110 I CB -0.963 37.102 38.000 0.107 0.000 1.078 110 I HN 0.209 nan 8.210 nan 0.000 0.421 111 E N 1.167 121.416 120.200 0.082 0.000 2.204 111 E HA -0.140 4.210 4.350 0.001 0.000 0.195 111 E C 2.209 178.828 176.600 0.031 0.000 0.990 111 E CA 1.203 57.629 56.400 0.043 0.000 0.821 111 E CB -0.037 29.676 29.700 0.022 0.000 0.750 111 E HN 0.487 nan 8.360 nan 0.000 0.477 112 A N -0.201 122.649 122.820 0.049 0.000 2.119 112 A HA 0.178 4.498 4.320 0.001 0.000 0.216 112 A C 1.798 179.441 177.584 0.098 0.000 1.152 112 A CA 1.142 53.177 52.037 -0.003 0.000 0.708 112 A CB 0.081 19.005 19.000 -0.125 0.000 0.805 112 A HN 0.363 nan 8.150 nan 0.000 0.460 113 G N -2.743 106.158 108.800 0.169 0.000 2.227 113 G HA2 0.243 4.203 3.960 0.001 0.000 0.168 113 G HA3 0.243 4.203 3.960 0.001 0.000 0.168 113 G C 0.390 175.393 174.900 0.172 0.000 1.006 113 G CA 0.089 45.284 45.100 0.157 0.000 0.684 113 G HN 1.318 nan 8.290 nan 0.000 0.489 114 A N 0.091 123.044 122.820 0.223 0.000 2.313 114 A HA 0.761 5.082 4.320 0.001 0.000 0.261 114 A C 1.179 178.788 177.584 0.043 0.000 1.090 114 A CA 0.982 53.062 52.037 0.071 0.000 0.807 114 A CB 0.503 19.476 19.000 -0.045 0.000 1.055 114 A HN 0.269 nan 8.150 nan 0.000 0.492 115 K N -0.324 120.071 120.400 -0.009 0.000 2.242 115 K HA 0.110 4.431 4.320 0.001 0.000 0.200 115 K C 0.052 176.651 176.600 -0.001 0.000 1.050 115 K CA 1.010 57.296 56.287 -0.001 0.000 0.981 115 K CB 0.149 32.639 32.500 -0.016 0.000 0.795 115 K HN 0.623 nan 8.250 nan 0.000 0.477 116 K N 0.129 120.513 120.400 -0.026 0.000 2.533 116 K HA 0.461 4.782 4.320 0.001 0.000 0.272 116 K C -1.582 174.993 176.600 -0.043 0.000 0.985 116 K CA -0.842 55.435 56.287 -0.017 0.000 0.876 116 K CB 3.049 35.538 32.500 -0.018 0.000 1.452 116 K HN -0.303 nan 8.250 nan 0.000 0.439 117 V N 2.196 122.103 119.914 -0.012 0.000 2.569 117 V HA 0.336 4.457 4.120 0.001 0.000 0.301 117 V C -1.469 174.631 176.094 0.010 0.000 1.044 117 V CA -0.866 61.419 62.300 -0.027 0.000 0.874 117 V CB 1.665 33.511 31.823 0.039 0.000 1.002 117 V HN 0.544 nan 8.190 nan 0.000 0.424 118 L N 6.807 128.026 121.223 -0.006 0.000 2.316 118 L HA 0.657 4.997 4.340 0.001 0.000 0.280 118 L C -0.512 176.395 176.870 0.061 0.000 1.006 118 L CA 0.093 54.953 54.840 0.034 0.000 0.836 118 L CB 0.985 43.054 42.059 0.018 0.000 1.221 118 L HN 0.554 nan 8.230 nan 0.000 0.418 119 I N 3.776 124.408 120.570 0.102 0.000 2.395 119 I HA 0.204 4.375 4.170 0.001 0.000 0.289 119 I C 0.968 177.194 176.117 0.182 0.000 1.023 119 I CA -0.176 61.209 61.300 0.141 0.000 1.350 119 I CB 1.603 39.695 38.000 0.153 0.000 1.409 119 I HN 0.809 nan 8.210 nan 0.000 0.507 120 S N 5.136 120.963 115.700 0.212 0.000 2.767 120 S HA 0.599 5.070 4.470 0.001 0.000 0.253 120 S C 0.058 174.825 174.600 0.278 0.000 1.082 120 S CA -0.249 58.145 58.200 0.324 0.000 1.148 120 S CB -0.331 63.055 63.200 0.310 0.000 0.808 120 S HN 0.760 nan 8.310 nan 0.000 0.466 121 A N 0.785 123.734 122.820 0.215 0.000 2.586 121 A HA 0.740 5.061 4.320 0.001 0.000 0.291 121 A C -3.300 174.349 177.584 0.108 0.000 1.062 121 A CA -1.563 50.532 52.037 0.097 0.000 0.666 121 A CB 0.113 19.149 19.000 0.060 0.000 1.281 121 A HN 0.293 nan 8.150 nan 0.000 0.421 122 P HA 0.386 nan 4.420 nan 0.000 0.267 122 P C -0.410 176.929 177.300 0.065 0.000 1.201 122 P CA 0.631 63.770 63.100 0.064 0.000 0.775 122 P CB 0.678 32.399 31.700 0.036 0.000 0.854 123 A N 1.003 123.863 122.820 0.066 0.000 2.520 123 A HA 0.645 4.965 4.320 0.001 0.000 0.298 123 A C -0.254 177.364 177.584 0.057 0.000 1.051 123 A CA -0.457 51.622 52.037 0.069 0.000 0.690 123 A CB 0.852 19.907 19.000 0.092 0.000 1.281 123 A HN 0.524 nan 8.150 nan 0.000 0.402 124 T N -0.280 114.304 114.554 0.051 0.000 2.882 124 T HA 0.760 5.111 4.350 0.001 0.000 0.287 124 T C 0.699 175.428 174.700 0.047 0.000 1.014 124 T CA 0.401 62.526 62.100 0.041 0.000 1.049 124 T CB 1.222 70.109 68.868 0.032 0.000 1.001 124 T HN 2.680 nan 8.240 nan 0.000 0.525 125 G N 0.990 109.814 108.800 0.040 0.000 2.498 125 G HA2 -0.011 3.950 3.960 0.001 0.000 0.651 125 G HA3 -0.011 3.950 3.960 0.001 0.000 0.651 125 G C -0.895 174.029 174.900 0.040 0.000 1.284 125 G CA -0.392 44.733 45.100 0.041 0.000 0.950 125 G HN 0.949 nan 8.290 nan 0.000 0.511 126 D N 0.724 121.147 120.400 0.039 0.000 2.551 126 D HA 0.486 5.126 4.640 0.001 0.000 0.223 126 D C 0.333 176.658 176.300 0.042 0.000 1.144 126 D CA 0.269 54.291 54.000 0.036 0.000 1.025 126 D CB -0.698 40.121 40.800 0.032 0.000 1.085 126 D HN 0.931 nan 8.370 nan 0.000 0.506 127 L N -0.542 120.708 121.223 0.044 0.000 2.600 127 L HA 0.640 4.981 4.340 0.001 0.000 0.257 127 L C -0.555 176.344 176.870 0.048 0.000 1.048 127 L CA -1.190 53.680 54.840 0.050 0.000 0.869 127 L CB 0.887 42.983 42.059 0.061 0.000 1.482 127 L HN -0.279 nan 8.230 nan 0.000 0.408 128 K N -0.348 120.084 120.400 0.053 0.000 2.118 128 K HA 0.738 5.059 4.320 0.001 0.000 0.267 128 K C -0.835 175.802 176.600 0.062 0.000 0.991 128 K CA -0.511 55.807 56.287 0.052 0.000 0.916 128 K CB 1.502 34.034 32.500 0.053 0.000 1.041 128 K HN 0.713 nan 8.250 nan 0.000 0.455 129 T N 3.371 117.959 114.554 0.056 0.000 2.772 129 T HA 0.414 4.765 4.350 0.001 0.000 0.288 129 T C -0.516 174.223 174.700 0.064 0.000 0.994 129 T CA -0.632 61.508 62.100 0.066 0.000 0.951 129 T CB 0.353 69.255 68.868 0.057 0.000 0.933 129 T HN 0.237 nan 8.240 nan 0.000 0.447 130 I N 3.852 124.472 120.570 0.084 0.000 2.406 130 I HA 0.422 4.593 4.170 0.001 0.000 0.290 130 I C -0.268 175.906 176.117 0.096 0.000 0.999 130 I CA -1.047 60.304 61.300 0.084 0.000 1.124 130 I CB 1.749 39.818 38.000 0.113 0.000 1.289 130 I HN 0.295 nan 8.210 nan 0.000 0.441 131 V N 6.915 126.875 119.914 0.076 0.000 2.334 131 V HA 0.284 4.404 4.120 0.001 0.000 0.281 131 V C -0.040 176.122 176.094 0.113 0.000 1.016 131 V CA -0.754 61.599 62.300 0.089 0.000 0.832 131 V CB 1.421 33.271 31.823 0.045 0.000 0.999 131 V HN 0.496 nan 8.190 nan 0.000 0.439 132 F N 5.868 125.822 119.950 0.006 0.000 2.563 132 F HA 0.167 4.695 4.527 0.001 0.000 0.363 132 F C 1.452 177.302 175.800 0.083 0.000 1.123 132 F CA 0.850 58.846 58.000 -0.006 0.000 1.307 132 F CB 0.270 39.181 39.000 -0.149 0.000 1.115 132 F HN 0.732 nan 8.300 nan 0.000 0.592 133 N N 2.088 120.689 118.700 -0.165 0.000 2.863 133 N HA -0.219 4.522 4.740 0.001 0.000 0.245 133 N C 0.625 176.097 175.510 -0.064 0.000 1.001 133 N CA 1.539 54.561 53.050 -0.047 0.000 0.901 133 N CB -1.180 37.364 38.487 0.096 0.000 1.124 133 N HN 0.729 nan 8.380 nan 0.000 0.582 134 T N -0.741 113.765 114.554 -0.080 0.000 3.138 134 T HA 0.090 4.441 4.350 0.001 0.000 0.245 134 T C 1.066 175.666 174.700 -0.167 0.000 0.982 134 T CA 0.855 62.886 62.100 -0.115 0.000 1.134 134 T CB 0.218 69.032 68.868 -0.089 0.000 1.032 134 T HN 0.434 nan 8.240 nan 0.000 0.442 135 N N 1.239 119.844 118.700 -0.158 0.000 2.387 135 N HA 0.057 4.798 4.740 0.001 0.000 0.259 135 N C 0.534 175.917 175.510 -0.212 0.000 1.369 135 N CA -0.100 52.838 53.050 -0.187 0.000 0.867 135 N CB -0.800 37.629 38.487 -0.098 0.000 1.341 135 N HN 0.574 nan 8.380 nan 0.000 0.495 136 H N -1.026 117.858 119.070 -0.309 0.000 2.524 136 H HA 0.124 4.681 4.556 0.001 0.000 0.282 136 H C 1.229 176.385 175.328 -0.287 0.000 1.016 136 H CA 0.992 56.830 56.048 -0.349 0.000 1.270 136 H CB -0.007 29.336 29.762 -0.699 0.000 1.394 136 H HN 0.220 nan 8.280 nan 0.000 0.568 137 Q N 0.262 119.671 119.800 -0.651 0.000 2.541 137 Q HA -0.064 4.277 4.340 0.001 0.000 0.215 137 Q C 1.149 177.091 176.000 -0.097 0.000 0.977 137 Q CA 0.631 56.238 55.803 -0.327 0.000 0.934 137 Q CB 0.139 28.645 28.738 -0.386 0.000 0.988 137 Q HN 0.701 nan 8.270 nan 0.000 0.521 138 E N -0.347 119.809 120.200 -0.073 0.000 2.442 138 E HA 0.025 4.375 4.350 0.001 0.000 0.195 138 E C -0.294 176.335 176.600 0.048 0.000 1.030 138 E CA -0.088 56.304 56.400 -0.013 0.000 0.869 138 E CB 0.380 30.067 29.700 -0.022 0.000 0.857 138 E HN 0.280 nan 8.360 nan 0.000 0.505 139 L N 1.713 123.003 121.223 0.111 0.000 2.416 139 L HA 0.034 4.375 4.340 0.001 0.000 0.272 139 L C 0.608 177.565 176.870 0.145 0.000 1.161 139 L CA -0.107 54.829 54.840 0.161 0.000 0.845 139 L CB 0.552 42.779 42.059 0.280 0.000 1.119 139 L HN 0.110 nan 8.230 nan 0.000 0.464 140 D N -0.331 120.119 120.400 0.083 0.000 2.433 140 D HA 0.154 4.795 4.640 0.001 0.000 0.211 140 D C 1.159 177.468 176.300 0.015 0.000 1.114 140 D CA 0.391 54.419 54.000 0.046 0.000 0.837 140 D CB 0.838 41.656 40.800 0.030 0.000 0.984 140 D HN 0.679 nan 8.370 nan 0.000 0.505 141 G N 0.424 109.237 108.800 0.022 0.000 2.176 141 G HA2 -0.363 3.598 3.960 0.001 0.000 0.253 141 G HA3 -0.363 3.598 3.960 0.001 0.000 0.253 141 G C 1.249 176.150 174.900 0.002 0.000 0.979 141 G CA 0.762 45.858 45.100 -0.005 0.000 0.641 141 G HN 0.742 nan 8.290 nan 0.000 0.530 142 S N -0.276 115.432 115.700 0.012 0.000 2.496 142 S HA 0.276 4.746 4.470 0.001 0.000 0.224 142 S C 0.743 175.356 174.600 0.022 0.000 0.996 142 S CA 0.998 59.207 58.200 0.014 0.000 0.927 142 S CB 0.256 63.465 63.200 0.014 0.000 0.774 142 S HN 0.541 nan 8.310 nan 0.000 0.524 143 E N 2.071 122.289 120.200 0.031 0.000 2.413 143 E HA 0.228 4.578 4.350 0.001 0.000 0.263 143 E C 1.258 177.879 176.600 0.035 0.000 1.015 143 E CA 0.722 57.145 56.400 0.038 0.000 0.916 143 E CB 0.728 30.458 29.700 0.051 0.000 0.947 143 E HN 0.514 nan 8.360 nan 0.000 0.440 144 T N -1.977 112.601 114.554 0.039 0.000 2.999 144 T HA 0.196 4.547 4.350 0.001 0.000 0.247 144 T C 0.454 175.184 174.700 0.049 0.000 1.012 144 T CA -0.226 61.897 62.100 0.039 0.000 1.048 144 T CB 0.364 69.257 68.868 0.041 0.000 1.020 144 T HN 0.144 nan 8.240 nan 0.000 0.478 145 V N 2.035 121.984 119.914 0.059 0.000 2.540 145 V HA 0.751 4.871 4.120 0.001 0.000 0.302 145 V C -0.803 175.334 176.094 0.071 0.000 1.035 145 V CA -0.844 61.499 62.300 0.071 0.000 0.873 145 V CB 1.872 33.748 31.823 0.087 0.000 0.992 145 V HN 0.263 nan 8.190 nan 0.000 0.428 146 V N 2.680 122.640 119.914 0.075 0.000 2.925 146 V HA 0.647 4.768 4.120 0.001 0.000 0.311 146 V C -0.205 175.944 176.094 0.093 0.000 1.104 146 V CA -0.507 61.842 62.300 0.081 0.000 0.954 146 V CB 2.492 34.365 31.823 0.082 0.000 1.022 146 V HN 0.883 nan 8.190 nan 0.000 0.427 147 S N 1.627 117.387 115.700 0.098 0.000 2.509 147 S HA 0.609 5.080 4.470 0.001 0.000 0.297 147 S C 0.842 175.519 174.600 0.128 0.000 1.118 147 S CA 0.194 58.464 58.200 0.117 0.000 1.074 147 S CB 1.561 64.826 63.200 0.108 0.000 1.038 147 S HN 1.149 nan 8.310 nan 0.000 0.498 148 G N 2.252 111.151 108.800 0.165 0.000 3.314 148 G HA2 0.523 4.483 3.960 0.001 0.000 0.238 148 G HA3 0.523 4.483 3.960 0.001 0.000 0.238 148 G C 0.794 175.850 174.900 0.260 0.000 1.184 148 G CA 0.387 45.586 45.100 0.164 0.000 0.806 148 G HN 1.609 nan 8.290 nan 0.000 0.536 149 A N -0.358 122.600 122.820 0.229 0.000 5.953 149 A HA 0.078 4.399 4.320 0.001 0.000 0.267 149 A C 0.832 178.572 177.584 0.260 0.000 2.116 149 A CA 0.884 53.048 52.037 0.212 0.000 0.711 149 A CB -1.625 17.479 19.000 0.173 0.000 1.100 149 A HN 2.028 nan 8.150 nan 0.000 0.364 150 S N -1.275 114.524 115.700 0.166 0.000 2.689 150 S HA 0.680 5.151 4.470 0.001 0.000 0.306 150 S C 1.393 176.024 174.600 0.052 0.000 1.104 150 S CA 0.456 58.636 58.200 -0.034 0.000 0.973 150 S CB 1.277 64.460 63.200 -0.027 0.000 1.121 150 S HN 2.439 nan 8.310 nan 0.000 0.523 151 G N 0.835 109.560 108.800 -0.125 0.000 2.505 151 G HA2 -0.189 3.772 3.960 0.001 0.000 0.220 151 G HA3 -0.189 3.772 3.960 0.001 0.000 0.220 151 G C 1.099 176.045 174.900 0.077 0.000 1.145 151 G CA 1.695 46.937 45.100 0.236 0.000 0.761 151 G HN 0.755 nan 8.290 nan 0.000 0.571 152 T N 0.723 115.308 114.554 0.051 0.000 2.812 152 T HA -0.060 4.291 4.350 0.001 0.000 0.264 152 T C 2.679 177.266 174.700 -0.187 0.000 1.042 152 T CA 1.656 63.651 62.100 -0.174 0.000 1.140 152 T CB -0.545 68.382 68.868 0.100 0.000 0.870 152 T HN 0.309 nan 8.240 nan 0.000 0.445 153 T N 2.854 117.381 114.554 -0.045 0.000 2.665 153 T HA -0.161 4.189 4.350 0.001 0.000 0.268 153 T C 1.958 176.638 174.700 -0.033 0.000 1.035 153 T CA 1.114 63.201 62.100 -0.023 0.000 1.151 153 T CB -0.464 68.424 68.868 0.034 0.000 0.862 153 T HN 0.371 nan 8.240 nan 0.000 0.438 154 N N 1.085 119.800 118.700 0.025 0.000 2.205 154 N HA -0.113 4.628 4.740 0.001 0.000 0.186 154 N C 2.241 177.717 175.510 -0.057 0.000 1.015 154 N CA 1.569 54.642 53.050 0.038 0.000 0.862 154 N CB -0.242 38.342 38.487 0.161 0.000 0.986 154 N HN 0.560 nan 8.380 nan 0.000 0.429 155 S N 0.569 116.119 115.700 -0.251 0.000 2.406 155 S HA -0.073 4.398 4.470 0.001 0.000 0.228 155 S C 1.921 176.419 174.600 -0.169 0.000 1.020 155 S CA 0.465 58.466 58.200 -0.331 0.000 0.965 155 S CB -0.190 62.387 63.200 -1.039 0.000 0.798 155 S HN 0.229 nan 8.310 nan 0.000 0.488 156 L N 1.396 122.519 121.223 -0.166 0.000 2.202 156 L HA 0.501 4.842 4.340 0.001 0.000 0.205 156 L C 2.574 179.377 176.870 -0.111 0.000 1.083 156 L CA 1.277 56.054 54.840 -0.106 0.000 0.790 156 L CB -1.115 40.893 42.059 -0.086 0.000 0.942 156 L HN 0.287 nan 8.230 nan 0.000 0.452 157 A N 1.271 124.020 122.820 -0.118 0.000 1.865 157 A HA -0.081 4.239 4.320 0.001 0.000 0.217 157 A C -0.102 177.355 177.584 -0.213 0.000 1.191 157 A CA 2.023 53.986 52.037 -0.124 0.000 0.623 157 A CB -2.198 16.750 19.000 -0.087 0.000 0.826 157 A HN 0.507 nan 8.150 nan 0.000 0.444 158 P HA -0.034 nan 4.420 nan 0.000 0.223 158 P C 1.494 178.400 177.300 -0.656 0.000 1.151 158 P CA 1.077 63.817 63.100 -0.601 0.000 0.787 158 P CB -0.126 30.950 31.700 -1.040 0.000 0.788 159 V N 0.979 120.616 119.914 -0.462 0.000 2.323 159 V HA -0.176 3.945 4.120 0.001 0.000 0.244 159 V C 2.841 178.902 176.094 -0.055 0.000 1.041 159 V CA 2.205 64.427 62.300 -0.130 0.000 1.025 159 V CB -1.631 30.255 31.823 0.104 0.000 0.656 159 V HN 0.097 nan 8.190 nan 0.000 0.451 160 A N -0.149 122.629 122.820 -0.070 0.000 1.898 160 A HA -0.241 4.080 4.320 0.001 0.000 0.216 160 A C 2.323 179.887 177.584 -0.034 0.000 1.181 160 A CA 2.113 54.132 52.037 -0.030 0.000 0.620 160 A CB -0.472 18.507 19.000 -0.035 0.000 0.819 160 A HN 0.512 nan 8.150 nan 0.000 0.442 161 K N -0.261 120.092 120.400 -0.079 0.000 2.057 161 K HA -0.104 4.217 4.320 0.001 0.000 0.207 161 K C 1.796 178.365 176.600 -0.051 0.000 1.049 161 K CA 1.631 57.874 56.287 -0.073 0.000 0.931 161 K CB -0.273 32.163 32.500 -0.107 0.000 0.714 161 K HN 0.220 nan 8.250 nan 0.000 0.440 162 V N 1.727 121.609 119.914 -0.052 0.000 2.295 162 V HA -0.268 3.852 4.120 0.001 0.000 0.246 162 V C 2.326 178.469 176.094 0.082 0.000 1.049 162 V CA 1.686 63.986 62.300 0.000 0.000 1.024 162 V CB -0.400 31.440 31.823 0.028 0.000 0.648 162 V HN 0.331 nan 8.190 nan 0.000 0.447 163 L N 0.224 121.526 121.223 0.133 0.000 2.012 163 L HA -0.239 4.101 4.340 0.001 0.000 0.210 163 L C 2.464 179.460 176.870 0.211 0.000 1.073 163 L CA 2.289 57.281 54.840 0.252 0.000 0.748 163 L CB -0.750 41.392 42.059 0.137 0.000 0.891 163 L HN 0.440 nan 8.230 nan 0.000 0.431 164 N N -0.117 118.635 118.700 0.087 0.000 2.106 164 N HA -0.192 4.548 4.740 0.001 0.000 0.188 164 N C 1.491 177.008 175.510 0.013 0.000 1.029 164 N CA 1.521 54.601 53.050 0.051 0.000 0.848 164 N CB -0.011 38.485 38.487 0.015 0.000 1.007 164 N HN 0.165 nan 8.380 nan 0.000 0.423 165 D N -0.095 120.290 120.400 -0.024 0.000 2.144 165 D HA -0.099 4.542 4.640 0.001 0.000 0.199 165 D C 0.852 177.067 176.300 -0.141 0.000 0.984 165 D CA 1.025 54.982 54.000 -0.072 0.000 0.834 165 D CB -0.238 40.515 40.800 -0.079 0.000 0.955 165 D HN 0.377 nan 8.370 nan 0.000 0.465 166 D N -1.545 118.718 120.400 -0.228 0.000 2.327 166 D HA 0.052 4.692 4.640 0.001 0.000 0.205 166 D C 1.005 176.848 176.300 -0.760 0.000 0.989 166 D CA 0.344 53.997 54.000 -0.579 0.000 0.873 166 D CB 0.194 40.465 40.800 -0.882 0.000 0.955 166 D HN 0.256 nan 8.370 nan 0.000 0.515 167 F N -0.427 119.514 119.950 -0.015 0.000 2.876 167 F HA 0.333 4.861 4.527 0.001 0.000 0.344 167 F C 0.927 176.722 175.800 -0.009 0.000 1.029 167 F CA -0.029 57.965 58.000 -0.009 0.000 1.154 167 F CB 0.709 39.707 39.000 -0.004 0.000 1.040 167 F HN -0.142 nan 8.300 nan 0.000 0.576 168 G N 2.625 111.502 108.800 0.128 0.000 3.429 168 G HA2 -0.159 3.801 3.960 0.001 0.000 0.605 168 G HA3 -0.159 3.801 3.960 0.001 0.000 0.605 168 G C -0.974 173.978 174.900 0.086 0.000 0.973 168 G CA -0.728 44.418 45.100 0.076 0.000 0.774 168 G HN 0.217 nan 8.290 nan 0.000 0.422 169 L N 4.241 125.500 121.223 0.061 0.000 2.313 169 L HA 0.565 4.906 4.340 0.001 0.000 0.282 169 L C 1.295 178.182 176.870 0.029 0.000 1.092 169 L CA 0.126 54.994 54.840 0.046 0.000 0.831 169 L CB 1.421 43.500 42.059 0.033 0.000 1.159 169 L HN 0.440 nan 8.230 nan 0.000 0.442 170 V N 4.002 123.931 119.914 0.025 0.000 2.300 170 V HA 0.095 4.216 4.120 0.001 0.000 0.241 170 V C 0.593 176.692 176.094 0.010 0.000 1.034 170 V CA 1.402 63.712 62.300 0.015 0.000 1.021 170 V CB -0.600 31.230 31.823 0.013 0.000 0.662 170 V HN 0.961 nan 8.190 nan 0.000 0.458 171 E N -1.410 118.795 120.200 0.008 0.000 2.409 171 E HA 0.567 4.918 4.350 0.001 0.000 0.280 171 E C -0.732 175.869 176.600 0.002 0.000 1.079 171 E CA -0.410 55.993 56.400 0.004 0.000 0.840 171 E CB 1.603 31.304 29.700 0.002 0.000 1.309 171 E HN 0.261 nan 8.360 nan 0.000 0.447 172 G N 0.548 109.349 108.800 0.001 0.000 2.673 172 G HA2 0.564 4.524 3.960 0.001 0.000 0.292 172 G HA3 0.564 4.524 3.960 0.001 0.000 0.292 172 G C -1.643 173.256 174.900 -0.002 0.000 1.450 172 G CA -0.841 44.258 45.100 -0.001 0.000 0.837 172 G HN 0.370 nan 8.290 nan 0.000 0.505 173 L N 0.812 122.032 121.223 -0.004 0.000 2.354 173 L HA 0.772 5.113 4.340 0.001 0.000 0.264 173 L C -0.264 176.603 176.870 -0.005 0.000 1.008 173 L CA -0.942 53.895 54.840 -0.004 0.000 0.819 173 L CB 2.598 44.654 42.059 -0.006 0.000 1.339 173 L HN 0.569 nan 8.230 nan 0.000 0.420 174 M N 1.233 120.831 119.600 -0.003 0.000 2.393 174 M HA 0.529 5.009 4.480 0.001 0.000 0.299 174 M C -1.651 174.651 176.300 0.003 0.000 1.103 174 M CA -0.126 55.173 55.300 -0.001 0.000 0.910 174 M CB 2.393 34.993 32.600 0.001 0.000 1.659 174 M HN 0.525 nan 8.290 nan 0.000 0.445 175 T N 2.212 116.767 114.554 0.002 0.000 2.841 175 T HA 0.353 4.703 4.350 0.001 0.000 0.285 175 T C -0.743 173.976 174.700 0.032 0.000 0.991 175 T CA -0.372 61.736 62.100 0.013 0.000 0.966 175 T CB 1.574 70.442 68.868 0.001 0.000 0.962 175 T HN 0.692 nan 8.240 nan 0.000 0.438 176 T N 3.476 118.074 114.554 0.074 0.000 2.744 176 T HA 0.536 4.886 4.350 0.001 0.000 0.291 176 T C -0.151 174.622 174.700 0.121 0.000 0.957 176 T CA -0.651 61.529 62.100 0.135 0.000 1.002 176 T CB -0.311 68.723 68.868 0.277 0.000 0.919 176 T HN 0.363 nan 8.240 nan 0.000 0.468 177 I N 6.848 127.457 120.570 0.066 0.000 2.308 177 I HA 0.304 4.474 4.170 0.001 0.000 0.293 177 I C 0.528 176.682 176.117 0.061 0.000 1.078 177 I CA -0.265 61.067 61.300 0.053 0.000 1.292 177 I CB 0.243 38.242 38.000 -0.002 0.000 1.423 177 I HN 0.557 nan 8.210 nan 0.000 0.493 178 H N 5.762 124.831 119.070 -0.002 0.000 2.600 178 H HA 0.664 5.220 4.556 0.001 0.000 0.357 178 H C -0.544 174.767 175.328 -0.028 0.000 1.106 178 H CA -0.935 55.094 56.048 -0.033 0.000 1.193 178 H CB 1.980 31.750 29.762 0.014 0.000 1.594 178 H HN 0.658 nan 8.280 nan 0.000 0.526 179 A N 4.138 126.946 122.820 -0.020 0.000 2.507 179 A HA 0.120 4.441 4.320 0.001 0.000 0.235 179 A C -0.374 177.325 177.584 0.191 0.000 1.070 179 A CA -0.055 51.980 52.037 -0.003 0.000 0.768 179 A CB -0.540 18.345 19.000 -0.192 0.000 1.011 179 A HN 0.652 nan 8.150 nan 0.000 0.502 180 Y N 0.624 120.993 120.300 0.114 0.000 2.457 180 Y HA 0.505 5.055 4.550 0.001 0.000 0.341 180 Y C 0.694 176.646 175.900 0.087 0.000 1.240 180 Y CA -0.257 57.893 58.100 0.085 0.000 1.437 180 Y CB 0.019 38.508 38.460 0.049 0.000 1.328 180 Y HN 0.759 nan 8.280 nan 0.000 0.588 181 T N -1.662 113.038 114.554 0.243 0.000 2.888 181 T HA 0.524 4.875 4.350 0.001 0.000 0.288 181 T C 0.977 175.787 174.700 0.184 0.000 1.063 181 T CA -0.585 61.610 62.100 0.159 0.000 1.010 181 T CB 1.237 70.163 68.868 0.096 0.000 1.214 181 T HN 0.895 nan 8.240 nan 0.000 0.533 182 G N 0.246 109.128 108.800 0.136 0.000 2.625 182 G HA2 -0.053 3.907 3.960 0.001 0.000 0.214 182 G HA3 -0.053 3.907 3.960 0.001 0.000 0.214 182 G C 0.972 175.942 174.900 0.117 0.000 1.132 182 G CA 0.724 45.901 45.100 0.129 0.000 0.782 182 G HN 0.924 nan 8.290 nan 0.000 0.538 183 D N -0.271 120.199 120.400 0.117 0.000 2.349 183 D HA -0.010 4.631 4.640 0.001 0.000 0.224 183 D C 0.902 177.334 176.300 0.221 0.000 1.029 183 D CA 0.150 54.236 54.000 0.142 0.000 0.879 183 D CB -0.025 40.847 40.800 0.120 0.000 0.906 183 D HN 0.323 nan 8.370 nan 0.000 0.528 184 Q N -0.062 119.835 119.800 0.162 0.000 2.193 184 Q HA 0.335 4.676 4.340 0.001 0.000 0.246 184 Q C -0.396 175.669 176.000 0.110 0.000 0.959 184 Q CA -0.880 55.010 55.803 0.145 0.000 0.904 184 Q CB 1.101 29.896 28.738 0.095 0.000 1.238 184 Q HN -0.018 nan 8.270 nan 0.000 0.469 185 N N 0.015 118.769 118.700 0.091 0.000 2.515 185 N HA 0.129 4.869 4.740 0.001 0.000 0.279 185 N C 0.382 175.884 175.510 -0.014 0.000 1.164 185 N CA 0.027 53.103 53.050 0.045 0.000 0.982 185 N CB 1.284 39.804 38.487 0.055 0.000 1.170 185 N HN 0.528 nan 8.380 nan 0.000 0.474 186 T N 0.012 114.554 114.554 -0.019 0.000 2.812 186 T HA -0.033 4.317 4.350 0.001 0.000 0.264 186 T C 0.508 175.176 174.700 -0.054 0.000 1.042 186 T CA 1.152 63.222 62.100 -0.051 0.000 1.140 186 T CB 0.107 68.960 68.868 -0.025 0.000 0.870 186 T HN 0.394 nan 8.240 nan 0.000 0.445 187 Q N 1.090 120.873 119.800 -0.028 0.000 2.413 187 Q HA 0.314 4.655 4.340 0.001 0.000 0.276 187 Q C -1.385 174.609 176.000 -0.009 0.000 1.099 187 Q CA -0.734 55.056 55.803 -0.022 0.000 0.814 187 Q CB 1.441 30.170 28.738 -0.015 0.000 1.379 187 Q HN 0.201 nan 8.270 nan 0.000 0.436 188 D N 1.433 121.828 120.400 -0.009 0.000 2.502 188 D HA 0.294 4.934 4.640 0.001 0.000 0.249 188 D C -0.525 175.781 176.300 0.009 0.000 1.188 188 D CA 0.749 54.749 54.000 0.000 0.000 0.890 188 D CB 0.358 41.157 40.800 -0.003 0.000 1.140 188 D HN 0.566 nan 8.370 nan 0.000 0.505 189 A N 3.568 126.401 122.820 0.022 0.000 2.610 189 A HA 0.611 4.932 4.320 0.001 0.000 0.291 189 A C -2.772 174.837 177.584 0.042 0.000 1.086 189 A CA -1.403 50.648 52.037 0.024 0.000 0.677 189 A CB 0.935 19.945 19.000 0.017 0.000 1.278 189 A HN 0.240 nan 8.150 nan 0.000 0.414 190 P HA 0.034 nan 4.420 nan 0.000 0.263 190 P C -0.817 176.528 177.300 0.075 0.000 1.168 190 P CA 0.710 63.839 63.100 0.048 0.000 0.759 190 P CB 0.094 31.808 31.700 0.024 0.000 0.782 191 H N 3.096 122.168 119.070 0.003 0.000 2.472 191 H HA 0.243 4.799 4.556 0.001 0.000 0.338 191 H C 1.057 176.390 175.328 0.008 0.000 1.133 191 H CA -0.626 55.425 56.048 0.005 0.000 1.216 191 H CB 1.253 31.014 29.762 -0.001 0.000 1.497 191 H HN 0.352 nan 8.280 nan 0.000 0.500 192 R N 2.735 123.064 120.500 -0.286 0.000 2.148 192 R HA -0.033 4.308 4.340 0.001 0.000 0.223 192 R C 1.125 177.452 176.300 0.044 0.000 1.088 192 R CA 0.873 56.917 56.100 -0.093 0.000 0.985 192 R CB 0.263 30.490 30.300 -0.121 0.000 0.880 192 R HN 0.509 nan 8.270 nan 0.000 0.451 193 K N -0.884 119.647 120.400 0.218 0.000 2.444 193 K HA 0.058 4.379 4.320 0.001 0.000 0.193 193 K C 0.456 177.150 176.600 0.157 0.000 1.024 193 K CA 0.580 56.986 56.287 0.198 0.000 1.077 193 K CB 0.666 33.292 32.500 0.210 0.000 0.833 193 K HN 0.438 nan 8.250 nan 0.000 0.517 194 G N 2.322 111.233 108.800 0.185 0.000 2.148 194 G HA2 -0.247 3.714 3.960 0.001 0.000 0.254 194 G HA3 -0.247 3.714 3.960 0.001 0.000 0.254 194 G C -0.250 174.671 174.900 0.036 0.000 0.981 194 G CA 0.331 45.484 45.100 0.089 0.000 0.670 194 G HN 0.419 nan 8.290 nan 0.000 0.528 195 D N 0.700 121.092 120.400 -0.013 0.000 2.344 195 D HA 0.268 4.908 4.640 0.001 0.000 0.253 195 D C 1.633 177.855 176.300 -0.130 0.000 1.255 195 D CA -0.266 53.644 54.000 -0.149 0.000 0.894 195 D CB 0.317 40.910 40.800 -0.344 0.000 1.067 195 D HN 0.410 nan 8.370 nan 0.000 0.492 196 K N 2.594 122.956 120.400 -0.064 0.000 2.442 196 K HA -0.097 4.223 4.320 0.001 0.000 0.198 196 K C 1.530 178.098 176.600 -0.054 0.000 1.044 196 K CA 0.744 57.007 56.287 -0.040 0.000 0.948 196 K CB 0.528 33.014 32.500 -0.023 0.000 0.762 196 K HN 0.338 nan 8.250 nan 0.000 0.472 197 R N 0.015 120.463 120.500 -0.088 0.000 2.142 197 R HA 0.135 4.475 4.340 0.001 0.000 0.204 197 R C 2.034 178.276 176.300 -0.097 0.000 1.059 197 R CA 0.160 56.214 56.100 -0.077 0.000 1.055 197 R CB 0.127 30.386 30.300 -0.068 0.000 0.976 197 R HN 0.008 nan 8.270 nan 0.000 0.483 198 R N 0.600 120.986 120.500 -0.190 0.000 2.285 198 R HA 0.032 4.373 4.340 0.001 0.000 0.213 198 R C 1.834 178.094 176.300 -0.067 0.000 1.068 198 R CA 0.881 56.854 56.100 -0.211 0.000 1.004 198 R CB -0.028 29.997 30.300 -0.459 0.000 0.873 198 R HN 0.152 nan 8.270 nan 0.000 0.467 199 A N 0.937 123.729 122.820 -0.047 0.000 2.172 199 A HA -0.035 4.285 4.320 0.001 0.000 0.216 199 A C 0.675 178.281 177.584 0.037 0.000 1.154 199 A CA 0.715 52.794 52.037 0.069 0.000 0.701 199 A CB 0.030 19.066 19.000 0.059 0.000 0.789 199 A HN 0.009 nan 8.150 nan 0.000 0.465 200 R N -0.781 119.720 120.500 0.002 0.000 2.573 200 R HA 0.561 4.901 4.340 0.001 0.000 0.272 200 R C 0.130 176.414 176.300 -0.025 0.000 1.009 200 R CA -0.079 56.014 56.100 -0.011 0.000 1.059 200 R CB 0.361 30.649 30.300 -0.019 0.000 1.112 200 R HN 0.172 nan 8.270 nan 0.000 0.517 201 A N 1.390 124.188 122.820 -0.038 0.000 2.553 201 A HA 0.178 4.498 4.320 0.001 0.000 0.258 201 A C 1.383 178.900 177.584 -0.112 0.000 1.069 201 A CA 0.776 52.771 52.037 -0.070 0.000 0.767 201 A CB -0.184 18.778 19.000 -0.063 0.000 0.997 201 A HN 0.839 nan 8.150 nan 0.000 0.512 202 A N 3.136 125.849 122.820 -0.179 0.000 1.933 202 A HA 0.143 4.464 4.320 0.001 0.000 0.218 202 A C 2.040 179.396 177.584 -0.380 0.000 1.175 202 A CA 2.001 53.876 52.037 -0.270 0.000 0.628 202 A CB -0.359 18.401 19.000 -0.399 0.000 0.814 202 A HN 1.773 nan 8.150 nan 0.000 0.444 203 A N -1.448 121.114 122.820 -0.430 0.000 2.345 203 A HA 0.318 4.638 4.320 0.001 0.000 0.225 203 A C 1.038 178.549 177.584 -0.123 0.000 1.243 203 A CA 0.240 52.062 52.037 -0.358 0.000 0.875 203 A CB 0.126 18.896 19.000 -0.383 0.000 0.929 203 A HN 0.278 nan 8.150 nan 0.000 0.502 204 E N -0.057 120.085 120.200 -0.097 0.000 2.660 204 E HA 0.187 4.538 4.350 0.001 0.000 0.216 204 E C -1.029 175.556 176.600 -0.025 0.000 0.986 204 E CA 0.035 56.407 56.400 -0.046 0.000 1.037 204 E CB 0.158 29.830 29.700 -0.045 0.000 1.041 204 E HN 0.683 nan 8.360 nan 0.000 0.480 205 N N -0.166 118.522 118.700 -0.020 0.000 2.405 205 N HA 0.376 5.116 4.740 0.001 0.000 0.274 205 N C -1.033 174.486 175.510 0.013 0.000 1.170 205 N CA -0.556 52.490 53.050 -0.006 0.000 0.848 205 N CB 2.217 40.694 38.487 -0.016 0.000 1.629 205 N HN -0.144 nan 8.380 nan 0.000 0.481 206 I N 2.186 122.765 120.570 0.016 0.000 2.337 206 I HA 0.296 4.467 4.170 0.001 0.000 0.291 206 I C -0.480 175.644 176.117 0.013 0.000 1.046 206 I CA -0.014 61.300 61.300 0.023 0.000 1.324 206 I CB 0.256 38.268 38.000 0.019 0.000 1.409 206 I HN 0.318 nan 8.210 nan 0.000 0.494 207 I N 8.955 129.535 120.570 0.017 0.000 2.390 207 I HA 0.319 4.489 4.170 0.001 0.000 0.283 207 I C -2.331 173.784 176.117 -0.004 0.000 1.016 207 I CA -2.134 59.166 61.300 0.001 0.000 1.151 207 I CB 1.425 39.421 38.000 -0.005 0.000 1.293 207 I HN 0.221 nan 8.210 nan 0.000 0.458 208 P HA 0.149 nan 4.420 nan 0.000 0.268 208 P C -0.933 176.349 177.300 -0.029 0.000 1.205 208 P CA 0.073 63.165 63.100 -0.014 0.000 0.771 208 P CB 0.526 32.217 31.700 -0.014 0.000 0.858 209 N N -0.339 118.343 118.700 -0.031 0.000 2.710 209 N HA 0.366 5.107 4.740 0.001 0.000 0.257 209 N C -1.211 174.274 175.510 -0.042 0.000 1.327 209 N CA -0.522 52.498 53.050 -0.049 0.000 0.861 209 N CB 1.215 39.660 38.487 -0.070 0.000 1.532 209 N HN 0.306 nan 8.380 nan 0.000 0.499 210 S N -0.266 115.406 115.700 -0.048 0.000 2.617 210 S HA 0.694 5.165 4.470 0.001 0.000 0.269 210 S C -0.180 174.397 174.600 -0.040 0.000 1.292 210 S CA -0.244 57.934 58.200 -0.037 0.000 1.010 210 S CB 1.382 64.561 63.200 -0.036 0.000 0.944 210 S HN 0.547 nan 8.310 nan 0.000 0.536 211 T N -0.173 114.366 114.554 -0.024 0.000 2.982 211 T HA 0.555 4.905 4.350 0.001 0.000 0.321 211 T C 0.673 175.369 174.700 -0.008 0.000 1.229 211 T CA -0.130 61.959 62.100 -0.018 0.000 1.044 211 T CB 0.954 69.821 68.868 -0.002 0.000 1.184 211 T HN 0.934 nan 8.240 nan 0.000 0.477 212 G N 1.467 110.263 108.800 -0.007 0.000 2.985 212 G HA2 0.369 4.330 3.960 0.001 0.000 0.209 212 G HA3 0.369 4.330 3.960 0.001 0.000 0.209 212 G C 1.554 176.456 174.900 0.003 0.000 1.165 212 G CA 0.681 45.780 45.100 -0.002 0.000 0.776 212 G HN 1.043 nan 8.290 nan 0.000 0.541 213 A N 1.225 124.048 122.820 0.005 0.000 1.917 213 A HA 0.108 4.429 4.320 0.001 0.000 0.219 213 A C 2.716 180.299 177.584 -0.002 0.000 1.182 213 A CA 2.421 54.461 52.037 0.004 0.000 0.633 213 A CB -0.586 18.417 19.000 0.006 0.000 0.819 213 A HN 0.688 nan 8.150 nan 0.000 0.448 214 A N -1.135 121.684 122.820 -0.002 0.000 1.903 214 A HA 0.022 4.343 4.320 0.001 0.000 0.213 214 A C 2.094 179.676 177.584 -0.003 0.000 1.185 214 A CA 1.422 53.456 52.037 -0.004 0.000 0.628 214 A CB -0.342 18.657 19.000 -0.003 0.000 0.830 214 A HN 0.476 nan 8.150 nan 0.000 0.446 215 K N -0.233 120.166 120.400 -0.001 0.000 2.020 215 K HA -0.146 4.175 4.320 0.001 0.000 0.212 215 K C 1.799 178.399 176.600 0.001 0.000 1.050 215 K CA 1.488 57.775 56.287 -0.001 0.000 0.929 215 K CB -0.263 32.237 32.500 -0.001 0.000 0.714 215 K HN 0.413 nan 8.250 nan 0.000 0.443 216 A N 0.636 123.458 122.820 0.003 0.000 2.278 216 A HA 0.023 4.343 4.320 0.001 0.000 0.212 216 A C 1.586 179.173 177.584 0.005 0.000 1.213 216 A CA 0.038 52.078 52.037 0.006 0.000 0.840 216 A CB -0.274 18.733 19.000 0.011 0.000 0.866 216 A HN 0.292 nan 8.150 nan 0.000 0.489 217 I N 0.308 120.878 120.570 -0.000 0.000 2.423 217 I HA -0.149 4.021 4.170 0.001 0.000 0.254 217 I C 2.125 178.238 176.117 -0.007 0.000 1.151 217 I CA 1.370 62.667 61.300 -0.006 0.000 1.421 217 I CB -0.387 37.606 38.000 -0.012 0.000 1.079 217 I HN 0.252 nan 8.210 nan 0.000 0.431 218 G N -0.046 108.752 108.800 -0.004 0.000 2.498 218 G HA2 -0.247 3.714 3.960 0.001 0.000 0.219 218 G HA3 -0.247 3.714 3.960 0.001 0.000 0.219 218 G C 1.686 176.585 174.900 -0.002 0.000 1.119 218 G CA 0.568 45.665 45.100 -0.005 0.000 0.766 218 G HN 0.424 nan 8.290 nan 0.000 0.552 219 K N -0.389 120.013 120.400 0.003 0.000 2.288 219 K HA 0.109 4.429 4.320 0.001 0.000 0.201 219 K C 2.031 178.633 176.600 0.004 0.000 1.048 219 K CA 0.526 56.818 56.287 0.008 0.000 0.956 219 K CB 0.251 32.762 32.500 0.018 0.000 0.746 219 K HN 0.282 nan 8.250 nan 0.000 0.461 220 V N 0.517 120.429 119.914 -0.003 0.000 3.048 220 V HA 0.124 4.245 4.120 0.001 0.000 0.241 220 V C 0.720 176.798 176.094 -0.028 0.000 1.129 220 V CA 0.491 62.784 62.300 -0.011 0.000 1.128 220 V CB 0.362 32.180 31.823 -0.009 0.000 0.849 220 V HN 0.131 nan 8.190 nan 0.000 0.475 221 I N 1.230 121.785 120.570 -0.027 0.000 2.595 221 I HA 0.264 4.435 4.170 0.001 0.000 0.275 221 I C -2.121 173.982 176.117 -0.024 0.000 1.092 221 I CA -1.469 59.811 61.300 -0.033 0.000 1.145 221 I CB 1.932 39.909 38.000 -0.039 0.000 1.276 221 I HN 0.088 nan 8.210 nan 0.000 0.497 222 P HA -0.188 nan 4.420 nan 0.000 0.218 222 P C 1.389 178.680 177.300 -0.014 0.000 1.149 222 P CA 1.115 64.206 63.100 -0.015 0.000 0.817 222 P CB 0.121 31.812 31.700 -0.015 0.000 0.785 223 E N 0.886 121.075 120.200 -0.018 0.000 2.409 223 E HA -0.143 4.207 4.350 0.001 0.000 0.198 223 E C 1.427 178.020 176.600 -0.012 0.000 1.024 223 E CA 0.939 57.330 56.400 -0.016 0.000 0.861 223 E CB -0.910 28.778 29.700 -0.020 0.000 0.788 223 E HN 0.427 nan 8.360 nan 0.000 0.521 224 I N -1.126 119.437 120.570 -0.012 0.000 3.927 224 I HA 0.306 4.476 4.170 0.001 0.000 0.332 224 I C -0.096 176.017 176.117 -0.006 0.000 1.485 224 I CA -0.818 60.477 61.300 -0.008 0.000 1.131 224 I CB 0.069 38.064 38.000 -0.008 0.000 1.092 224 I HN -0.318 nan 8.210 nan 0.000 0.410 225 D N 2.262 122.658 120.400 -0.006 0.000 2.488 225 D HA 0.265 4.905 4.640 0.001 0.000 0.238 225 D C 1.535 177.833 176.300 -0.003 0.000 1.138 225 D CA 2.058 56.056 54.000 -0.004 0.000 0.873 225 D CB 0.851 41.648 40.800 -0.004 0.000 1.183 225 D HN 0.572 nan 8.370 nan 0.000 0.458 226 G N 3.525 112.323 108.800 -0.002 0.000 2.179 226 G HA2 -0.350 3.611 3.960 0.001 0.000 0.260 226 G HA3 -0.350 3.611 3.960 0.001 0.000 0.260 226 G C 1.058 175.957 174.900 -0.001 0.000 0.977 226 G CA 0.664 45.763 45.100 -0.001 0.000 0.641 226 G HN 0.586 nan 8.290 nan 0.000 0.533 227 K N -0.619 119.780 120.400 -0.001 0.000 2.367 227 K HA 0.461 4.781 4.320 0.001 0.000 0.194 227 K C 0.765 177.365 176.600 -0.000 0.000 1.027 227 K CA 0.167 56.454 56.287 -0.000 0.000 1.075 227 K CB 0.436 32.937 32.500 0.001 0.000 0.845 227 K HN 0.388 nan 8.250 nan 0.000 0.529 228 L N 0.351 121.573 121.223 -0.002 0.000 2.341 228 L HA 0.453 4.793 4.340 0.001 0.000 0.267 228 L C -0.771 176.098 176.870 -0.002 0.000 1.009 228 L CA -0.932 53.907 54.840 -0.002 0.000 0.819 228 L CB 1.720 43.777 42.059 -0.004 0.000 1.323 228 L HN -0.111 nan 8.230 nan 0.000 0.425 229 D N -0.485 119.913 120.400 -0.002 0.000 2.643 229 D HA 0.814 5.454 4.640 0.001 0.000 0.283 229 D C -0.740 175.559 176.300 -0.002 0.000 1.242 229 D CA 0.340 54.339 54.000 -0.002 0.000 0.863 229 D CB 2.672 43.470 40.800 -0.003 0.000 1.382 229 D HN 0.750 nan 8.370 nan 0.000 0.444 230 G N -1.524 107.275 108.800 -0.001 0.000 2.343 230 G HA2 0.557 4.518 3.960 0.001 0.000 0.289 230 G HA3 0.557 4.518 3.960 0.001 0.000 0.289 230 G C -0.726 174.175 174.900 0.002 0.000 1.295 230 G CA 0.141 45.242 45.100 0.001 0.000 0.869 230 G HN 0.824 nan 8.290 nan 0.000 0.522 231 G N -1.590 107.214 108.800 0.006 0.000 2.815 231 G HA2 0.997 4.958 3.960 0.001 0.000 0.305 231 G HA3 0.997 4.958 3.960 0.001 0.000 0.305 231 G C -0.845 174.067 174.900 0.020 0.000 1.277 231 G CA 0.554 45.657 45.100 0.006 0.000 0.795 231 G HN 2.096 nan 8.290 nan 0.000 0.528 232 A N -0.829 121.999 122.820 0.013 0.000 2.413 232 A HA 0.804 5.124 4.320 0.001 0.000 0.307 232 A C -1.187 176.411 177.584 0.023 0.000 1.087 232 A CA -0.549 51.507 52.037 0.031 0.000 0.750 232 A CB 2.001 21.000 19.000 -0.000 0.000 1.296 232 A HN 0.348 nan 8.150 nan 0.000 0.423 233 Q N 1.867 121.695 119.800 0.048 0.000 2.363 233 Q HA 0.307 4.648 4.340 0.001 0.000 0.265 233 Q C -0.940 175.105 176.000 0.074 0.000 1.032 233 Q CA -0.577 55.251 55.803 0.042 0.000 0.746 233 Q CB 1.719 30.478 28.738 0.034 0.000 1.237 233 Q HN 0.617 nan 8.270 nan 0.000 0.475 234 R N 1.449 121.986 120.500 0.062 0.000 2.347 234 R HA 0.367 4.708 4.340 0.001 0.000 0.304 234 R C 0.365 176.733 176.300 0.113 0.000 1.072 234 R CA -0.128 56.033 56.100 0.102 0.000 0.980 234 R CB 0.427 30.767 30.300 0.068 0.000 0.986 234 R HN 0.465 nan 8.270 nan 0.000 0.448 235 V N 0.652 120.655 119.914 0.148 0.000 3.126 235 V HA 0.613 4.734 4.120 0.001 0.000 0.314 235 V C -2.491 173.741 176.094 0.230 0.000 1.138 235 V CA -2.702 59.680 62.300 0.137 0.000 1.034 235 V CB 2.496 34.376 31.823 0.094 0.000 1.075 235 V HN 0.435 nan 8.190 nan 0.000 0.442 236 P HA 0.304 nan 4.420 nan 0.000 0.230 236 P C -0.459 177.003 177.300 0.271 0.000 1.791 236 P CA 0.123 63.415 63.100 0.319 0.000 1.020 236 P CB -0.151 31.638 31.700 0.150 0.000 1.977 237 V N -2.214 117.804 119.914 0.174 0.000 2.769 237 V HA 0.813 4.933 4.120 0.001 0.000 0.312 237 V C 0.946 176.840 176.094 -0.334 0.000 1.061 237 V CA -0.838 61.457 62.300 -0.008 0.000 0.931 237 V CB 1.778 33.587 31.823 -0.024 0.000 1.010 237 V HN 0.050 nan 8.190 nan 0.000 0.433 238 A N 2.321 124.910 122.820 -0.386 0.000 2.081 238 A HA 0.482 4.803 4.320 0.001 0.000 0.214 238 A C 1.088 178.405 177.584 -0.446 0.000 1.158 238 A CA 1.248 52.862 52.037 -0.704 0.000 0.724 238 A CB -0.066 18.739 19.000 -0.324 0.000 0.826 238 A HN 1.157 nan 8.150 nan 0.000 0.463 239 T N -2.223 112.170 114.554 -0.267 0.000 2.830 239 T HA 0.538 4.889 4.350 0.001 0.000 0.322 239 T C -0.808 173.790 174.700 -0.171 0.000 1.501 239 T CA 0.600 62.579 62.100 -0.201 0.000 1.036 239 T CB 1.313 70.099 68.868 -0.137 0.000 1.379 239 T HN 1.864 nan 8.240 nan 0.000 0.493 240 G N 1.848 110.525 108.800 -0.206 0.000 3.069 240 G HA2 0.329 4.289 3.960 0.001 0.000 0.686 240 G HA3 0.329 4.289 3.960 0.001 0.000 0.686 240 G C -0.780 173.966 174.900 -0.257 0.000 1.161 240 G CA -0.162 44.828 45.100 -0.184 0.000 0.804 240 G HN 0.955 nan 8.290 nan 0.000 0.608 241 S N -0.084 115.393 115.700 -0.372 0.000 2.607 241 S HA 0.854 5.324 4.470 0.001 0.000 0.273 241 S C -1.221 173.230 174.600 -0.249 0.000 1.148 241 S CA -0.777 57.108 58.200 -0.524 0.000 0.833 241 S CB 2.117 64.553 63.200 -1.274 0.000 1.130 241 S HN 1.775 nan 8.310 nan 0.000 0.470 242 L N 1.514 122.666 121.223 -0.119 0.000 2.470 242 L HA 0.626 4.967 4.340 0.001 0.000 0.268 242 L C -1.012 175.870 176.870 0.021 0.000 0.964 242 L CA 0.200 54.950 54.840 -0.150 0.000 0.839 242 L CB 1.921 43.641 42.059 -0.565 0.000 1.276 242 L HN 0.678 nan 8.230 nan 0.000 0.403 243 T N 4.070 118.671 114.554 0.079 0.000 2.749 243 T HA 0.438 4.789 4.350 0.001 0.000 0.287 243 T C -0.567 174.090 174.700 -0.072 0.000 0.970 243 T CA -0.304 61.821 62.100 0.042 0.000 0.980 243 T CB 0.629 69.511 68.868 0.023 0.000 0.924 243 T HN 0.546 nan 8.240 nan 0.000 0.456 244 E N 2.317 122.479 120.200 -0.063 0.000 2.151 244 E HA 0.474 4.824 4.350 0.001 0.000 0.275 244 E C -1.133 175.445 176.600 -0.038 0.000 0.936 244 E CA -0.860 55.493 56.400 -0.079 0.000 0.777 244 E CB 1.746 31.395 29.700 -0.085 0.000 1.108 244 E HN 0.208 nan 8.360 nan 0.000 0.401 245 L N 2.665 123.871 121.223 -0.028 0.000 2.349 245 L HA 0.378 4.718 4.340 0.001 0.000 0.278 245 L C -0.988 175.878 176.870 -0.008 0.000 0.996 245 L CA -0.193 54.642 54.840 -0.007 0.000 0.825 245 L CB 2.017 44.085 42.059 0.015 0.000 1.243 245 L HN 0.359 nan 8.230 nan 0.000 0.412 246 T N 5.075 119.623 114.554 -0.011 0.000 2.772 246 T HA 0.670 5.020 4.350 0.001 0.000 0.288 246 T C -0.450 174.243 174.700 -0.010 0.000 0.994 246 T CA -0.431 61.661 62.100 -0.014 0.000 0.951 246 T CB 1.065 69.923 68.868 -0.017 0.000 0.933 246 T HN 0.542 nan 8.240 nan 0.000 0.447 247 V N 0.955 120.860 119.914 -0.014 0.000 2.914 247 V HA 0.876 4.997 4.120 0.001 0.000 0.314 247 V C -0.549 175.534 176.094 -0.019 0.000 1.084 247 V CA -1.033 61.259 62.300 -0.012 0.000 0.963 247 V CB 1.894 33.713 31.823 -0.006 0.000 1.025 247 V HN 0.540 nan 8.190 nan 0.000 0.432 248 V N 4.174 124.082 119.914 -0.010 0.000 2.427 248 V HA 0.573 4.694 4.120 0.001 0.000 0.286 248 V C -0.048 176.047 176.094 0.001 0.000 1.034 248 V CA -0.341 61.954 62.300 -0.009 0.000 0.893 248 V CB 1.099 32.921 31.823 -0.003 0.000 0.982 248 V HN 0.798 nan 8.190 nan 0.000 0.452 249 L N 3.059 124.283 121.223 0.001 0.000 2.341 249 L HA 0.546 4.887 4.340 0.001 0.000 0.267 249 L C 1.018 177.915 176.870 0.044 0.000 1.009 249 L CA -0.563 54.296 54.840 0.032 0.000 0.819 249 L CB 2.224 44.296 42.059 0.022 0.000 1.323 249 L HN 0.544 nan 8.230 nan 0.000 0.425 250 E N 0.205 120.445 120.200 0.067 0.000 2.107 250 E HA -0.050 4.301 4.350 0.001 0.000 0.191 250 E C 0.448 177.089 176.600 0.068 0.000 0.982 250 E CA 0.715 57.148 56.400 0.055 0.000 0.809 250 E CB 0.271 30.000 29.700 0.048 0.000 0.756 250 E HN 0.304 nan 8.360 nan 0.000 0.459 251 K N 1.018 121.488 120.400 0.117 0.000 2.355 251 K HA -0.043 4.277 4.320 0.001 0.000 0.270 251 K C 0.761 177.419 176.600 0.097 0.000 1.003 251 K CA 0.118 56.484 56.287 0.132 0.000 0.957 251 K CB 0.721 33.372 32.500 0.253 0.000 0.939 251 K HN -0.002 nan 8.250 nan 0.000 0.482 252 Q N 1.053 120.897 119.800 0.074 0.000 2.304 252 Q HA 0.006 4.346 4.340 0.001 0.000 0.204 252 Q C -0.002 176.019 176.000 0.035 0.000 0.936 252 Q CA 1.064 56.893 55.803 0.044 0.000 0.878 252 Q CB 0.514 29.271 28.738 0.033 0.000 0.983 252 Q HN 0.612 nan 8.270 nan 0.000 0.516 253 D N 1.249 121.677 120.400 0.047 0.000 3.123 253 D HA 0.163 4.804 4.640 0.001 0.000 0.305 253 D C -0.667 175.656 176.300 0.037 0.000 1.373 253 D CA -0.062 53.958 54.000 0.034 0.000 0.889 253 D CB 0.855 41.675 40.800 0.033 0.000 1.070 253 D HN -0.113 nan 8.370 nan 0.000 0.494 254 V N 1.436 121.359 119.914 0.015 0.000 2.637 254 V HA 0.150 4.271 4.120 0.001 0.000 0.296 254 V C 1.121 177.197 176.094 -0.029 0.000 1.046 254 V CA 0.126 62.414 62.300 -0.020 0.000 1.066 254 V CB 1.269 32.991 31.823 -0.169 0.000 0.968 254 V HN 0.344 nan 8.190 nan 0.000 0.483 255 T N 1.049 115.600 114.554 -0.006 0.000 2.942 255 T HA 0.500 4.850 4.350 0.001 0.000 0.289 255 T C 0.916 175.615 174.700 -0.002 0.000 1.044 255 T CA -0.597 61.504 62.100 0.002 0.000 1.023 255 T CB 1.655 70.540 68.868 0.030 0.000 1.123 255 T HN 0.090 nan 8.240 nan 0.000 0.512 256 V N 1.356 121.279 119.914 0.014 0.000 2.282 256 V HA -0.170 3.951 4.120 0.001 0.000 0.249 256 V C 2.683 178.822 176.094 0.075 0.000 1.057 256 V CA 2.321 64.644 62.300 0.038 0.000 1.032 256 V CB -1.052 30.795 31.823 0.040 0.000 0.645 256 V HN 0.936 nan 8.190 nan 0.000 0.447 257 E N -0.273 119.971 120.200 0.073 0.000 2.077 257 E HA -0.249 4.102 4.350 0.001 0.000 0.193 257 E C 2.235 178.895 176.600 0.099 0.000 0.989 257 E CA 1.310 57.763 56.400 0.088 0.000 0.800 257 E CB -0.332 29.408 29.700 0.067 0.000 0.746 257 E HN 0.638 nan 8.360 nan 0.000 0.452 258 Q N -0.032 119.833 119.800 0.107 0.000 2.061 258 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 258 Q C 2.229 178.382 176.000 0.255 0.000 0.984 258 Q CA 1.631 57.544 55.803 0.183 0.000 0.846 258 Q CB -0.078 28.809 28.738 0.249 0.000 0.902 258 Q HN 0.179 nan 8.270 nan 0.000 0.421 259 V N 1.365 121.366 119.914 0.144 0.000 2.307 259 V HA -0.248 3.873 4.120 0.001 0.000 0.245 259 V C 1.735 177.891 176.094 0.103 0.000 1.045 259 V CA 1.762 64.127 62.300 0.108 0.000 1.024 259 V CB -0.568 31.245 31.823 -0.016 0.000 0.651 259 V HN 0.382 nan 8.190 nan 0.000 0.449 260 N N 0.093 118.886 118.700 0.155 0.000 2.120 260 N HA -0.181 4.560 4.740 0.001 0.000 0.188 260 N C 1.901 177.472 175.510 0.101 0.000 1.024 260 N CA 1.532 54.724 53.050 0.237 0.000 0.852 260 N CB -0.275 38.417 38.487 0.341 0.000 1.003 260 N HN 0.603 nan 8.380 nan 0.000 0.424 261 E N 0.659 120.890 120.200 0.053 0.000 2.072 261 E HA 0.005 4.355 4.350 0.001 0.000 0.191 261 E C 1.804 178.358 176.600 -0.078 0.000 0.985 261 E CA 1.144 57.520 56.400 -0.040 0.000 0.801 261 E CB -0.185 29.515 29.700 -0.001 0.000 0.750 261 E HN 0.328 nan 8.360 nan 0.000 0.452 262 A N 0.470 123.288 122.820 -0.003 0.000 1.902 262 A HA -0.197 4.124 4.320 0.001 0.000 0.217 262 A C 2.137 179.682 177.584 -0.065 0.000 1.181 262 A CA 1.775 53.803 52.037 -0.014 0.000 0.623 262 A CB -0.448 18.613 19.000 0.103 0.000 0.818 262 A HN 0.261 nan 8.150 nan 0.000 0.443 263 M N -0.443 119.071 119.600 -0.143 0.000 2.099 263 M HA -0.111 4.370 4.480 0.001 0.000 0.262 263 M C 2.140 178.290 176.300 -0.251 0.000 1.067 263 M CA 1.885 57.044 55.300 -0.235 0.000 1.124 263 M CB -1.211 30.879 32.600 -0.849 0.000 1.353 263 M HN 0.520 nan 8.290 nan 0.000 0.410 264 K N 0.644 120.770 120.400 -0.455 0.000 2.063 264 K HA -0.176 4.144 4.320 0.001 0.000 0.208 264 K C 1.553 177.932 176.600 -0.368 0.000 1.048 264 K CA 1.686 57.504 56.287 -0.782 0.000 0.928 264 K CB -0.171 31.630 32.500 -1.164 0.000 0.713 264 K HN 0.462 nan 8.250 nan 0.000 0.442 265 N N -0.452 118.109 118.700 -0.232 0.000 2.381 265 N HA -0.112 4.629 4.740 0.001 0.000 0.182 265 N C 1.070 176.542 175.510 -0.064 0.000 1.025 265 N CA 0.574 53.546 53.050 -0.131 0.000 0.888 265 N CB 0.049 38.475 38.487 -0.101 0.000 0.965 265 N HN 0.197 nan 8.380 nan 0.000 0.438 266 A N 0.813 123.623 122.820 -0.017 0.000 2.345 266 A HA 0.115 4.436 4.320 0.001 0.000 0.225 266 A C 0.742 178.432 177.584 0.175 0.000 1.243 266 A CA -0.415 51.678 52.037 0.093 0.000 0.875 266 A CB -0.040 19.061 19.000 0.167 0.000 0.929 266 A HN 0.238 nan 8.150 nan 0.000 0.502 267 S N 1.326 117.037 115.700 0.018 0.000 2.572 267 S HA 0.448 4.919 4.470 0.001 0.000 0.279 267 S C -0.021 174.629 174.600 0.084 0.000 1.341 267 S CA 0.165 58.359 58.200 -0.011 0.000 1.043 267 S CB 0.578 63.689 63.200 -0.147 0.000 0.887 267 S HN 0.750 nan 8.310 nan 0.000 0.516 268 N N 0.420 119.212 118.700 0.154 0.000 3.526 268 N HA 0.182 4.923 4.740 0.001 0.000 0.328 268 N C 0.140 175.820 175.510 0.283 0.000 1.601 268 N CA -0.411 52.751 53.050 0.188 0.000 0.834 268 N CB -0.175 38.420 38.487 0.180 0.000 1.983 268 N HN 0.579 nan 8.380 nan 0.000 0.579 269 E N -0.492 119.865 120.200 0.262 0.000 2.204 269 E HA 0.028 4.379 4.350 0.001 0.000 0.194 269 E C 0.673 177.488 176.600 0.358 0.000 0.989 269 E CA 1.464 58.024 56.400 0.267 0.000 0.824 269 E CB -0.187 29.602 29.700 0.149 0.000 0.756 269 E HN 0.420 nan 8.360 nan 0.000 0.477 270 S N -0.098 115.819 115.700 0.361 0.000 2.441 270 S HA 0.087 4.558 4.470 0.001 0.000 0.224 270 S C -0.021 174.856 174.600 0.462 0.000 1.043 270 S CA -0.054 58.371 58.200 0.375 0.000 0.948 270 S CB 0.072 63.465 63.200 0.322 0.000 0.810 270 S HN 0.239 nan 8.310 nan 0.000 0.504 271 F N 2.800 122.860 119.950 0.184 0.000 2.347 271 F HA 0.682 5.210 4.527 0.001 0.000 0.366 271 F C 0.405 176.152 175.800 -0.089 0.000 1.107 271 F CA -1.755 56.291 58.000 0.076 0.000 1.058 271 F CB 0.285 39.325 39.000 0.067 0.000 1.236 271 F HN 0.033 nan 8.300 nan 0.000 0.456 272 G N 3.966 112.421 108.800 -0.576 0.000 2.531 272 G HA2 0.376 4.337 3.960 0.001 0.000 0.313 272 G HA3 0.376 4.337 3.960 0.001 0.000 0.313 272 G C -2.294 172.242 174.900 -0.607 0.000 1.238 272 G CA -0.466 43.996 45.100 -1.064 0.000 0.994 272 G HN 0.592 nan 8.290 nan 0.000 0.493 273 Y N -0.637 119.366 120.300 -0.495 0.000 2.396 273 Y HA 0.587 5.138 4.550 0.001 0.000 0.332 273 Y C -0.392 175.448 175.900 -0.099 0.000 1.034 273 Y CA -0.692 57.265 58.100 -0.238 0.000 1.057 273 Y CB 2.384 40.715 38.460 -0.214 0.000 1.220 273 Y HN 0.730 nan 8.280 nan 0.000 0.440 274 T N 4.131 118.397 114.554 -0.480 0.000 2.906 274 T HA 0.392 4.742 4.350 0.001 0.000 0.295 274 T C -0.375 174.069 174.700 -0.427 0.000 1.061 274 T CA -0.449 61.459 62.100 -0.320 0.000 1.000 274 T CB 1.500 70.292 68.868 -0.127 0.000 1.103 274 T HN 0.848 nan 8.240 nan 0.000 0.486 275 E N 1.389 121.466 120.200 -0.205 0.000 2.630 275 E HA 0.167 4.518 4.350 0.001 0.000 0.218 275 E C -0.766 175.804 176.600 -0.049 0.000 0.977 275 E CA -0.399 55.932 56.400 -0.115 0.000 1.038 275 E CB 0.569 30.255 29.700 -0.023 0.000 1.051 275 E HN 0.528 nan 8.360 nan 0.000 0.487 276 D N 2.025 122.395 120.400 -0.048 0.000 2.345 276 D HA 0.038 4.679 4.640 0.001 0.000 0.247 276 D C -0.036 176.247 176.300 -0.029 0.000 1.108 276 D CA 0.183 54.162 54.000 -0.034 0.000 0.894 276 D CB 0.825 41.601 40.800 -0.040 0.000 1.203 276 D HN 0.001 nan 8.370 nan 0.000 0.430 277 E N 1.728 121.917 120.200 -0.018 0.000 1.972 277 E HA 0.139 4.490 4.350 0.001 0.000 0.292 277 E C 0.335 176.920 176.600 -0.026 0.000 1.193 277 E CA -0.170 56.231 56.400 0.001 0.000 1.228 277 E CB -0.201 29.502 29.700 0.005 0.000 1.167 277 E HN 0.427 nan 8.360 nan 0.000 0.479 278 I N -1.279 119.253 120.570 -0.064 0.000 3.223 278 I HA 0.546 4.716 4.170 0.001 0.000 0.317 278 I C 0.327 176.286 176.117 -0.262 0.000 1.050 278 I CA -1.011 60.163 61.300 -0.209 0.000 1.069 278 I CB 0.878 38.656 38.000 -0.370 0.000 1.406 278 I HN 0.001 nan 8.210 nan 0.000 0.596 279 V N -1.209 118.431 119.914 -0.455 0.000 3.156 279 V HA 0.451 4.572 4.120 0.001 0.000 0.310 279 V C 0.995 176.652 176.094 -0.727 0.000 1.234 279 V CA 0.060 62.104 62.300 -0.426 0.000 1.065 279 V CB 0.955 32.701 31.823 -0.128 0.000 1.088 279 V HN 1.007 nan 8.190 nan 0.000 0.451 280 S N 0.533 115.988 115.700 -0.408 0.000 2.382 280 S HA -0.189 4.282 4.470 0.001 0.000 0.228 280 S C 1.989 176.433 174.600 -0.261 0.000 1.027 280 S CA 1.947 59.958 58.200 -0.315 0.000 0.991 280 S CB -1.082 62.141 63.200 0.039 0.000 0.823 280 S HN 1.941 nan 8.310 nan 0.000 0.469 281 S N 2.364 117.951 115.700 -0.188 0.000 2.419 281 S HA -0.161 4.309 4.470 0.001 0.000 0.235 281 S C 1.283 175.782 174.600 -0.168 0.000 1.019 281 S CA 1.228 59.342 58.200 -0.143 0.000 0.982 281 S CB -0.821 62.321 63.200 -0.098 0.000 0.789 281 S HN 0.544 nan 8.310 nan 0.000 0.490 282 D N 1.538 121.793 120.400 -0.241 0.000 2.378 282 D HA -0.019 4.622 4.640 0.001 0.000 0.222 282 D C 1.735 177.906 176.300 -0.214 0.000 0.980 282 D CA 1.178 55.041 54.000 -0.228 0.000 0.907 282 D CB 0.057 40.689 40.800 -0.279 0.000 0.899 282 D HN 0.657 nan 8.370 nan 0.000 0.527 283 V N -2.779 117.000 119.914 -0.225 0.000 3.528 283 V HA 0.167 4.288 4.120 0.001 0.000 0.294 283 V C 0.680 176.738 176.094 -0.061 0.000 1.404 283 V CA -0.405 61.821 62.300 -0.123 0.000 1.065 283 V CB 0.098 31.861 31.823 -0.099 0.000 0.904 283 V HN -0.234 nan 8.190 nan 0.000 0.435 284 V N 3.202 123.067 119.914 -0.082 0.000 2.509 284 V HA 0.480 4.601 4.120 0.001 0.000 0.297 284 V C 1.753 177.825 176.094 -0.036 0.000 1.014 284 V CA 1.515 63.781 62.300 -0.057 0.000 1.127 284 V CB -0.339 31.445 31.823 -0.064 0.000 0.925 284 V HN 1.026 nan 8.190 nan 0.000 0.480 285 G N 3.960 112.749 108.800 -0.017 0.000 2.159 285 G HA2 -0.272 3.689 3.960 0.001 0.000 0.256 285 G HA3 -0.272 3.689 3.960 0.001 0.000 0.256 285 G C 0.116 175.008 174.900 -0.013 0.000 0.977 285 G CA 0.373 45.467 45.100 -0.011 0.000 0.652 285 G HN 0.923 nan 8.290 nan 0.000 0.531 286 M N -0.466 119.135 119.600 0.001 0.000 2.227 286 M HA 0.699 5.179 4.480 0.001 0.000 0.316 286 M C 1.387 177.685 176.300 -0.004 0.000 1.144 286 M CA 0.508 55.802 55.300 -0.010 0.000 1.121 286 M CB 1.076 33.706 32.600 0.050 0.000 1.440 286 M HN 0.370 nan 8.290 nan 0.000 0.473 287 T N -2.833 111.666 114.554 -0.091 0.000 3.023 287 T HA 0.263 4.614 4.350 0.001 0.000 0.253 287 T C 0.150 174.835 174.700 -0.024 0.000 1.038 287 T CA -0.291 61.761 62.100 -0.079 0.000 0.962 287 T CB -0.549 68.241 68.868 -0.130 0.000 1.018 287 T HN 0.635 nan 8.240 nan 0.000 0.521 288 Y N 1.766 122.118 120.300 0.086 0.000 2.717 288 Y HA 0.338 4.889 4.550 0.001 0.000 0.330 288 Y C 1.990 177.989 175.900 0.164 0.000 1.217 288 Y CA -0.304 57.876 58.100 0.133 0.000 1.506 288 Y CB 0.569 39.121 38.460 0.153 0.000 1.268 288 Y HN 0.215 nan 8.280 nan 0.000 0.561 289 G N 1.448 110.453 108.800 0.342 0.000 2.484 289 G HA2 -0.063 3.897 3.960 0.001 0.000 0.218 289 G HA3 -0.063 3.897 3.960 0.001 0.000 0.218 289 G C 0.200 175.278 174.900 0.298 0.000 1.130 289 G CA 0.743 46.004 45.100 0.268 0.000 0.784 289 G HN 0.469 nan 8.290 nan 0.000 0.543 290 S N -1.225 114.700 115.700 0.375 0.000 2.562 290 S HA 0.498 4.968 4.470 0.001 0.000 0.274 290 S C -2.020 172.817 174.600 0.396 0.000 1.160 290 S CA -0.693 57.744 58.200 0.396 0.000 0.933 290 S CB 1.457 64.884 63.200 0.378 0.000 1.100 290 S HN 0.272 nan 8.310 nan 0.000 0.468 291 L N 5.560 126.980 121.223 0.328 0.000 2.345 291 L HA 0.647 4.987 4.340 0.001 0.000 0.274 291 L C -1.065 175.915 176.870 0.184 0.000 0.999 291 L CA -0.464 54.463 54.840 0.145 0.000 0.849 291 L CB 0.722 42.887 42.059 0.177 0.000 1.220 291 L HN 0.707 nan 8.230 nan 0.000 0.422 292 F N 4.439 124.334 119.950 -0.091 0.000 2.504 292 F HA 0.269 4.797 4.527 0.001 0.000 0.369 292 F C 0.353 176.064 175.800 -0.148 0.000 1.082 292 F CA 0.112 58.078 58.000 -0.056 0.000 1.216 292 F CB 0.484 39.414 39.000 -0.117 0.000 1.108 292 F HN 0.559 nan 8.300 nan 0.000 0.554 293 D N 5.527 125.501 120.400 -0.710 0.000 2.473 293 D HA 0.283 4.923 4.640 0.001 0.000 0.226 293 D C 0.638 176.570 176.300 -0.614 0.000 1.089 293 D CA -0.070 53.666 54.000 -0.439 0.000 0.883 293 D CB 1.421 42.131 40.800 -0.151 0.000 1.029 293 D HN 0.688 nan 8.370 nan 0.000 0.517 294 A N 2.699 125.288 122.820 -0.386 0.000 2.172 294 A HA -0.108 4.213 4.320 0.001 0.000 0.216 294 A C 1.890 179.429 177.584 -0.075 0.000 1.154 294 A CA 1.587 53.572 52.037 -0.087 0.000 0.701 294 A CB -0.509 18.472 19.000 -0.031 0.000 0.789 294 A HN 0.596 nan 8.150 nan 0.000 0.465 295 T N -3.234 111.252 114.554 -0.114 0.000 3.118 295 T HA 0.012 4.363 4.350 0.001 0.000 0.260 295 T C 1.267 175.926 174.700 -0.068 0.000 1.139 295 T CA 1.055 63.122 62.100 -0.055 0.000 1.085 295 T CB -0.142 68.709 68.868 -0.027 0.000 0.934 295 T HN 0.589 nan 8.240 nan 0.000 0.518 296 Q N 0.793 120.512 119.800 -0.136 0.000 2.219 296 Q HA 0.178 4.518 4.340 0.001 0.000 0.209 296 Q C -0.271 175.656 176.000 -0.122 0.000 0.854 296 Q CA -0.135 55.582 55.803 -0.144 0.000 0.960 296 Q CB 0.770 29.375 28.738 -0.220 0.000 1.116 296 Q HN 0.381 nan 8.270 nan 0.000 0.500 297 T N 1.985 116.495 114.554 -0.074 0.000 2.814 297 T HA 0.310 4.660 4.350 0.001 0.000 0.297 297 T C -0.035 174.663 174.700 -0.002 0.000 0.956 297 T CA 0.128 62.228 62.100 -0.001 0.000 1.123 297 T CB 0.630 69.566 68.868 0.114 0.000 0.902 297 T HN 0.094 nan 8.240 nan 0.000 0.528 298 R N 1.750 122.245 120.500 -0.010 0.000 2.744 298 R HA 0.677 5.018 4.340 0.001 0.000 0.279 298 R C -1.460 174.828 176.300 -0.019 0.000 0.977 298 R CA -0.898 55.193 56.100 -0.014 0.000 0.906 298 R CB 2.220 32.507 30.300 -0.022 0.000 1.197 298 R HN 0.346 nan 8.270 nan 0.000 0.463 299 V N 3.354 123.256 119.914 -0.020 0.000 2.407 299 V HA 0.326 4.447 4.120 0.001 0.000 0.291 299 V C -0.607 175.473 176.094 -0.023 0.000 1.018 299 V CA -0.753 61.529 62.300 -0.031 0.000 0.842 299 V CB 1.589 33.390 31.823 -0.036 0.000 0.996 299 V HN 0.648 nan 8.190 nan 0.000 0.426 300 M N 5.116 124.701 119.600 -0.024 0.000 2.088 300 M HA 0.558 5.039 4.480 0.001 0.000 0.346 300 M C -0.337 175.953 176.300 -0.017 0.000 1.111 300 M CA 0.225 55.514 55.300 -0.018 0.000 1.017 300 M CB 1.111 33.701 32.600 -0.017 0.000 1.568 300 M HN 0.530 nan 8.290 nan 0.000 0.445 301 S N 4.069 119.761 115.700 -0.012 0.000 2.519 301 S HA 0.795 5.266 4.470 0.001 0.000 0.309 301 S C -1.164 173.433 174.600 -0.006 0.000 1.100 301 S CA -0.783 57.411 58.200 -0.009 0.000 1.059 301 S CB 1.395 64.591 63.200 -0.007 0.000 1.008 301 S HN 0.555 nan 8.310 nan 0.000 0.478 302 V N 3.182 123.093 119.914 -0.005 0.000 2.409 302 V HA 0.684 4.805 4.120 0.001 0.000 0.290 302 V C 0.983 177.076 176.094 -0.002 0.000 1.017 302 V CA 0.052 62.350 62.300 -0.003 0.000 0.841 302 V CB 0.527 32.348 31.823 -0.004 0.000 1.003 302 V HN 1.184 nan 8.190 nan 0.000 0.426 303 G N 4.944 113.743 108.800 -0.001 0.000 2.652 303 G HA2 -0.315 3.646 3.960 0.001 0.000 0.318 303 G HA3 -0.315 3.646 3.960 0.001 0.000 0.318 303 G C 0.466 175.367 174.900 0.001 0.000 1.295 303 G CA 0.846 45.947 45.100 0.001 0.000 0.999 303 G HN 0.648 nan 8.290 nan 0.000 0.548 304 D N 1.874 122.275 120.400 0.002 0.000 2.363 304 D HA 0.105 4.745 4.640 0.001 0.000 0.226 304 D C 1.303 177.604 176.300 0.002 0.000 1.020 304 D CA 0.525 54.527 54.000 0.003 0.000 0.892 304 D CB 0.024 40.827 40.800 0.005 0.000 0.900 304 D HN 0.381 nan 8.370 nan 0.000 0.531 305 R N 0.913 121.412 120.500 -0.001 0.000 2.295 305 R HA 0.434 4.774 4.340 0.001 0.000 0.324 305 R C -0.049 176.246 176.300 -0.007 0.000 0.968 305 R CA -0.402 55.696 56.100 -0.003 0.000 0.837 305 R CB 1.623 31.921 30.300 -0.003 0.000 1.133 305 R HN 0.014 nan 8.270 nan 0.000 0.450 306 Q N 2.742 122.536 119.800 -0.011 0.000 2.365 306 Q HA 0.486 4.827 4.340 0.001 0.000 0.269 306 Q C -0.916 175.069 176.000 -0.024 0.000 1.061 306 Q CA -0.792 54.999 55.803 -0.020 0.000 0.816 306 Q CB 2.940 31.661 28.738 -0.028 0.000 1.325 306 Q HN 0.355 nan 8.270 nan 0.000 0.446 307 L N 2.220 123.427 121.223 -0.027 0.000 2.333 307 L HA 0.618 4.958 4.340 0.001 0.000 0.280 307 L C -1.023 175.823 176.870 -0.040 0.000 1.004 307 L CA -0.987 53.835 54.840 -0.029 0.000 0.820 307 L CB 1.932 43.978 42.059 -0.022 0.000 1.247 307 L HN 0.354 nan 8.230 nan 0.000 0.416 308 V N 4.016 123.901 119.914 -0.049 0.000 2.495 308 V HA 0.450 4.570 4.120 0.001 0.000 0.298 308 V C -0.277 175.795 176.094 -0.036 0.000 1.031 308 V CA -0.740 61.524 62.300 -0.060 0.000 0.871 308 V CB 2.089 33.842 31.823 -0.116 0.000 0.988 308 V HN 0.601 nan 8.190 nan 0.000 0.432 309 K N 3.944 124.329 120.400 -0.025 0.000 2.345 309 K HA 0.819 5.140 4.320 0.001 0.000 0.255 309 K C -1.210 175.389 176.600 -0.003 0.000 0.934 309 K CA -0.440 55.836 56.287 -0.018 0.000 0.801 309 K CB 2.205 34.686 32.500 -0.032 0.000 1.137 309 K HN 0.622 nan 8.250 nan 0.000 0.424 310 V N -0.751 119.169 119.914 0.009 0.000 3.141 310 V HA 0.994 5.114 4.120 0.001 0.000 0.312 310 V C -1.290 174.737 176.094 -0.112 0.000 1.157 310 V CA -0.931 61.373 62.300 0.007 0.000 1.041 310 V CB 1.624 33.620 31.823 0.288 0.000 1.071 310 V HN 0.885 nan 8.190 nan 0.000 0.441 311 A N 0.813 123.450 122.820 -0.306 0.000 2.547 311 A HA 1.023 5.344 4.320 0.001 0.000 0.297 311 A C -0.506 176.819 177.584 -0.433 0.000 1.056 311 A CA -0.191 51.646 52.037 -0.333 0.000 0.688 311 A CB 1.592 20.349 19.000 -0.405 0.000 1.282 311 A HN 2.518 nan 8.150 nan 0.000 0.400 312 A N 0.973 123.650 122.820 -0.238 0.000 2.374 312 A HA 0.704 5.025 4.320 0.001 0.000 0.305 312 A C -1.194 176.392 177.584 0.003 0.000 1.053 312 A CA -0.441 51.556 52.037 -0.067 0.000 0.726 312 A CB 0.517 19.636 19.000 0.198 0.000 1.229 312 A HN 0.856 nan 8.150 nan 0.000 0.431 313 W N 1.245 122.616 121.300 0.118 0.000 2.237 313 W HA 0.549 5.211 4.660 0.002 0.000 0.335 313 W C -0.216 176.505 176.519 0.335 0.000 1.230 313 W CA 0.597 58.039 57.345 0.162 0.000 1.253 313 W CB 0.822 30.313 29.460 0.052 0.000 1.129 313 W HN 0.681 nan 8.180 nan 0.000 0.590 314 Y N -0.466 120.010 120.300 0.293 0.000 2.482 314 Y HA 0.269 4.820 4.550 0.001 0.000 0.334 314 Y C -1.007 174.972 175.900 0.132 0.000 1.091 314 Y CA -2.542 55.680 58.100 0.203 0.000 1.027 314 Y CB 0.472 39.030 38.460 0.162 0.000 1.306 314 Y HN 0.315 nan 8.280 nan 0.000 0.446 315 D N 2.929 123.409 120.400 0.133 0.000 2.383 315 D HA 0.038 4.678 4.640 0.001 0.000 0.245 315 D C 0.719 177.045 176.300 0.044 0.000 1.263 315 D CA 0.348 54.351 54.000 0.006 0.000 0.936 315 D CB 0.048 40.870 40.800 0.037 0.000 1.053 315 D HN 0.830 nan 8.370 nan 0.000 0.507 316 N N 2.630 121.233 118.700 -0.162 0.000 2.322 316 N HA -0.237 4.503 4.740 0.001 0.000 0.189 316 N C 0.970 176.556 175.510 0.125 0.000 1.012 316 N CA 1.205 54.261 53.050 0.011 0.000 0.880 316 N CB 0.095 38.452 38.487 -0.217 0.000 0.967 316 N HN 0.506 nan 8.380 nan 0.000 0.439 317 E N -0.383 119.858 120.200 0.068 0.000 2.034 317 E HA -0.017 4.334 4.350 0.001 0.000 0.192 317 E C 1.704 178.390 176.600 0.143 0.000 0.963 317 E CA 0.831 57.293 56.400 0.103 0.000 0.831 317 E CB -0.135 29.588 29.700 0.039 0.000 0.801 317 E HN 0.227 nan 8.360 nan 0.000 0.463 318 M N 0.967 120.623 119.600 0.094 0.000 2.200 318 M HA -0.025 4.455 4.480 0.001 0.000 0.265 318 M C 2.126 178.491 176.300 0.108 0.000 1.066 318 M CA 1.400 56.749 55.300 0.082 0.000 1.127 318 M CB -0.047 32.578 32.600 0.042 0.000 1.379 318 M HN -0.099 nan 8.290 nan 0.000 0.420 319 S N -0.573 115.222 115.700 0.157 0.000 2.359 319 S HA -0.203 4.268 4.470 0.001 0.000 0.224 319 S C 1.812 176.531 174.600 0.199 0.000 1.035 319 S CA 1.665 59.986 58.200 0.201 0.000 1.018 319 S CB -0.760 62.621 63.200 0.301 0.000 0.876 319 S HN 0.663 nan 8.310 nan 0.000 0.448 320 Y N 2.459 122.846 120.300 0.145 0.000 2.163 320 Y HA -0.158 4.392 4.550 0.001 0.000 0.288 320 Y C 2.582 178.532 175.900 0.084 0.000 1.136 320 Y CA 1.765 59.942 58.100 0.129 0.000 1.147 320 Y CB -0.976 37.572 38.460 0.146 0.000 0.987 320 Y HN 0.170 nan 8.280 nan 0.000 0.509 321 T N 0.785 115.378 114.554 0.066 0.000 2.684 321 T HA -0.231 4.120 4.350 0.001 0.000 0.267 321 T C 2.136 176.771 174.700 -0.108 0.000 1.036 321 T CA 1.580 63.663 62.100 -0.028 0.000 1.148 321 T CB -0.866 68.042 68.868 0.066 0.000 0.863 321 T HN 0.490 nan 8.240 nan 0.000 0.436 322 A N 1.437 124.217 122.820 -0.067 0.000 1.908 322 A HA -0.185 4.135 4.320 0.001 0.000 0.218 322 A C 2.402 179.886 177.584 -0.167 0.000 1.181 322 A CA 1.357 53.334 52.037 -0.099 0.000 0.627 322 A CB -0.541 18.425 19.000 -0.057 0.000 0.818 322 A HN 0.363 nan 8.150 nan 0.000 0.445 323 Q N -1.109 118.592 119.800 -0.164 0.000 2.046 323 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 323 Q C 2.162 178.007 176.000 -0.258 0.000 0.975 323 Q CA 1.392 57.090 55.803 -0.176 0.000 0.836 323 Q CB -0.569 28.110 28.738 -0.098 0.000 0.896 323 Q HN 0.602 nan 8.270 nan 0.000 0.428 324 L N 0.364 121.358 121.223 -0.383 0.000 2.127 324 L HA -0.150 4.191 4.340 0.001 0.000 0.211 324 L C 2.134 178.888 176.870 -0.193 0.000 1.089 324 L CA 1.239 55.890 54.840 -0.315 0.000 0.757 324 L CB -0.287 41.529 42.059 -0.405 0.000 0.899 324 L HN -0.052 nan 8.230 nan 0.000 0.434 325 V N -0.813 118.981 119.914 -0.201 0.000 2.488 325 V HA -0.160 3.960 4.120 0.001 0.000 0.246 325 V C 2.608 178.560 176.094 -0.237 0.000 1.046 325 V CA 1.506 63.704 62.300 -0.169 0.000 1.053 325 V CB -0.509 31.232 31.823 -0.137 0.000 0.679 325 V HN 0.408 nan 8.190 nan 0.000 0.458 326 R N -0.069 120.197 120.500 -0.391 0.000 2.091 326 R HA -0.152 4.189 4.340 0.001 0.000 0.238 326 R C 2.401 178.355 176.300 -0.576 0.000 1.136 326 R CA 2.042 57.693 56.100 -0.749 0.000 0.959 326 R CB -0.726 28.730 30.300 -1.408 0.000 0.856 326 R HN 0.466 nan 8.270 nan 0.000 0.437 327 T N 1.616 116.018 114.554 -0.254 0.000 2.746 327 T HA -0.128 4.223 4.350 0.001 0.000 0.267 327 T C 1.677 176.427 174.700 0.082 0.000 1.039 327 T CA 1.101 63.258 62.100 0.094 0.000 1.142 327 T CB -0.236 68.703 68.868 0.119 0.000 0.866 327 T HN 0.077 nan 8.240 nan 0.000 0.444 328 L N 1.723 122.935 121.223 -0.018 0.000 1.989 328 L HA -0.050 4.291 4.340 0.001 0.000 0.211 328 L C 2.624 179.489 176.870 -0.007 0.000 1.071 328 L CA 2.208 57.037 54.840 -0.017 0.000 0.749 328 L CB -1.280 40.744 42.059 -0.058 0.000 0.890 328 L HN 0.229 nan 8.230 nan 0.000 0.431 329 A N -1.371 121.425 122.820 -0.041 0.000 1.851 329 A HA -0.330 3.991 4.320 0.001 0.000 0.216 329 A C 2.352 179.967 177.584 0.052 0.000 1.195 329 A CA 2.093 54.114 52.037 -0.026 0.000 0.622 329 A CB -1.497 17.461 19.000 -0.070 0.000 0.831 329 A HN 0.644 nan 8.150 nan 0.000 0.444 330 Y N -0.263 120.036 120.300 -0.001 0.000 2.151 330 Y HA -0.212 4.338 4.550 0.001 0.000 0.284 330 Y C 2.124 178.069 175.900 0.075 0.000 1.166 330 Y CA 1.951 60.108 58.100 0.095 0.000 1.163 330 Y CB -0.301 38.312 38.460 0.255 0.000 0.974 330 Y HN 0.276 nan 8.280 nan 0.000 0.511 331 L N 0.249 121.572 121.223 0.167 0.000 2.017 331 L HA -0.098 4.242 4.340 0.001 0.000 0.208 331 L C 2.464 179.317 176.870 -0.029 0.000 1.073 331 L CA 2.129 57.008 54.840 0.066 0.000 0.745 331 L CB -1.429 40.687 42.059 0.094 0.000 0.894 331 L HN 0.237 nan 8.230 nan 0.000 0.432 332 A N -0.906 121.896 122.820 -0.029 0.000 1.908 332 A HA -0.229 4.091 4.320 0.001 0.000 0.218 332 A C 2.097 179.636 177.584 -0.075 0.000 1.181 332 A CA 1.807 53.813 52.037 -0.051 0.000 0.627 332 A CB -0.665 18.306 19.000 -0.049 0.000 0.818 332 A HN 0.619 nan 8.150 nan 0.000 0.445 333 E N -0.770 119.367 120.200 -0.104 0.000 2.516 333 E HA 0.096 4.446 4.350 0.001 0.000 0.199 333 E C -0.093 176.411 176.600 -0.161 0.000 1.069 333 E CA -0.054 56.270 56.400 -0.127 0.000 0.876 333 E CB -0.168 29.452 29.700 -0.133 0.000 0.843 333 E HN 0.601 nan 8.360 nan 0.000 0.530 334 L N 0.000 121.123 121.223 -0.167 0.000 2.949 334 L HA 0.000 4.341 4.340 0.001 0.000 0.249 334 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 334 L CB 0.000 41.945 42.059 -0.190 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502