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 3p8e_1_A DATA FIRST_RESID 9 DATA SEQUENCE AFGRATHAVV RALPESLGQH ALRSXXGEEV DVARAERQHQ LYVGVLGSKL DATA SEQUENCE GLQVVELPAD ESLPDCVFVE DVAVVCEETA LITRPGAPSR RKEVDMMKEA DATA SEQUENCE LEKLQLNIVE MKDENATLDG GDVLFTGREF FVGLSKRTNQ RGAEILADTF DATA SEQUENCE KDYAVSTVPV ADGLHLKSFC SMAGPNLIAI GSSESAQKAL KIMQQMSDHR DATA SEQUENCE YDKLTVPDDI AANCIYLNIP NKGHVLLHRT PEEYPESAKV YEKLKDHMLI DATA SEQUENCE PVSMSELEKV DGLLTCCSVL INKK 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.705 177.584 0.202 0.000 1.274 9 A CA 0.000 52.131 52.037 0.157 0.000 0.836 9 A CB 0.000 19.071 19.000 0.118 0.000 0.831 10 F N 2.915 122.960 119.950 0.157 0.000 2.538 10 F HA 0.446 4.970 4.527 -0.005 0.000 0.371 10 F C 1.384 177.359 175.800 0.292 0.000 1.087 10 F CA 1.868 59.988 58.000 0.201 0.000 1.250 10 F CB 0.869 39.964 39.000 0.158 0.000 1.110 10 F HN 1.892 nan 8.300 nan 0.000 0.570 11 G N 3.911 112.326 108.800 -0.643 0.000 2.143 11 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.248 11 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.248 11 G C 0.027 174.816 174.900 -0.184 0.000 0.991 11 G CA 0.153 45.029 45.100 -0.373 0.000 0.689 11 G HN 0.865 nan 8.290 nan 0.000 0.522 12 R N 0.502 120.936 120.500 -0.110 0.000 2.234 12 R HA 0.742 5.077 4.340 -0.007 0.000 0.324 12 R C 0.148 176.404 176.300 -0.073 0.000 1.054 12 R CA 0.404 56.465 56.100 -0.065 0.000 0.912 12 R CB 0.488 30.784 30.300 -0.008 0.000 1.030 12 R HN 1.039 nan 8.270 nan 0.000 0.455 13 A N 2.565 125.342 122.820 -0.071 0.000 2.454 13 A HA 0.518 4.834 4.320 -0.007 0.000 0.302 13 A C 0.268 177.834 177.584 -0.029 0.000 1.079 13 A CA -0.215 51.794 52.037 -0.046 0.000 0.731 13 A CB 1.732 20.695 19.000 -0.063 0.000 1.299 13 A HN 0.879 nan 8.150 nan 0.000 0.413 14 T N -1.967 112.602 114.554 0.026 0.000 2.955 14 T HA 0.365 4.710 4.350 -0.007 0.000 0.251 14 T C 0.386 174.980 174.700 -0.177 0.000 1.002 14 T CA 0.677 62.764 62.100 -0.022 0.000 0.970 14 T CB -0.239 68.683 68.868 0.090 0.000 1.091 14 T HN 0.689 nan 8.240 nan 0.000 0.495 15 H N 0.438 119.486 119.070 -0.037 0.000 2.946 15 H HA 0.838 5.390 4.556 -0.006 0.000 0.365 15 H C -1.022 174.287 175.328 -0.031 0.000 1.197 15 H CA -0.473 55.557 56.048 -0.030 0.000 1.131 15 H CB 2.078 31.829 29.762 -0.019 0.000 1.849 15 H HN 0.426 nan 8.280 nan 0.000 0.555 16 A N 1.042 123.927 122.820 0.109 0.000 2.488 16 A HA 0.553 4.869 4.320 -0.007 0.000 0.295 16 A C -1.542 176.084 177.584 0.071 0.000 1.045 16 A CA -0.609 51.465 52.037 0.062 0.000 0.703 16 A CB 0.993 20.000 19.000 0.011 0.000 1.271 16 A HN 0.393 nan 8.150 nan 0.000 0.400 17 V N 3.037 122.994 119.914 0.072 0.000 2.383 17 V HA 0.607 4.723 4.120 -0.007 0.000 0.275 17 V C 0.493 176.643 176.094 0.094 0.000 1.036 17 V CA -0.190 62.153 62.300 0.072 0.000 0.889 17 V CB 0.767 32.625 31.823 0.058 0.000 0.985 17 V HN 1.263 nan 8.190 nan 0.000 0.459 18 V N 2.978 122.953 119.914 0.101 0.000 3.164 18 V HA 0.870 4.985 4.120 -0.007 0.000 0.313 18 V C -0.629 175.540 176.094 0.124 0.000 1.188 18 V CA -1.128 61.261 62.300 0.148 0.000 1.058 18 V CB 2.326 34.257 31.823 0.181 0.000 1.110 18 V HN 0.881 nan 8.190 nan 0.000 0.453 19 R N 0.542 121.133 120.500 0.151 0.000 2.566 19 R HA 0.737 5.073 4.340 -0.007 0.000 0.271 19 R C -0.566 175.731 176.300 -0.006 0.000 1.071 19 R CA 0.037 56.172 56.100 0.059 0.000 0.915 19 R CB 1.981 32.280 30.300 -0.002 0.000 1.228 19 R HN 1.483 nan 8.270 nan 0.000 0.449 20 A N 3.914 126.723 122.820 -0.017 0.000 2.445 20 A HA 0.358 4.674 4.320 -0.007 0.000 0.242 20 A C -0.108 177.327 177.584 -0.247 0.000 1.075 20 A CA -0.420 51.551 52.037 -0.110 0.000 0.777 20 A CB -0.020 18.963 19.000 -0.028 0.000 1.013 20 A HN 0.596 nan 8.150 nan 0.000 0.493 21 L N 1.089 122.094 121.223 -0.363 0.000 2.350 21 L HA 0.712 5.047 4.340 -0.007 0.000 0.275 21 L C -2.511 174.245 176.870 -0.190 0.000 1.099 21 L CA -1.775 52.868 54.840 -0.328 0.000 0.808 21 L CB 0.055 41.870 42.059 -0.406 0.000 1.149 21 L HN 0.311 nan 8.230 nan 0.000 0.442 22 P HA 0.221 nan 4.420 nan 0.000 0.278 22 P C -0.018 177.232 177.300 -0.083 0.000 1.258 22 P CA -0.487 62.551 63.100 -0.104 0.000 0.811 22 P CB 0.968 32.610 31.700 -0.097 0.000 1.063 23 E N 0.930 121.094 120.200 -0.060 0.000 2.204 23 E HA -0.157 4.189 4.350 -0.007 0.000 0.195 23 E C 1.450 178.043 176.600 -0.012 0.000 0.990 23 E CA 1.742 58.122 56.400 -0.035 0.000 0.821 23 E CB -0.800 28.884 29.700 -0.027 0.000 0.750 23 E HN 0.384 nan 8.360 nan 0.000 0.477 24 S N -0.192 115.487 115.700 -0.036 0.000 2.547 24 S HA -0.107 4.359 4.470 -0.007 0.000 0.235 24 S C 1.950 176.606 174.600 0.094 0.000 0.980 24 S CA 0.701 58.894 58.200 -0.012 0.000 0.941 24 S CB -0.440 62.644 63.200 -0.193 0.000 0.763 24 S HN 0.404 nan 8.310 nan 0.000 0.532 25 L N 1.803 123.039 121.223 0.022 0.000 2.027 25 L HA 0.074 4.410 4.340 -0.007 0.000 0.206 25 L C 2.590 179.491 176.870 0.051 0.000 1.074 25 L CA 1.563 56.414 54.840 0.018 0.000 0.745 25 L CB -1.175 40.843 42.059 -0.068 0.000 0.898 25 L HN 0.429 nan 8.230 nan 0.000 0.433 26 G N -1.078 107.745 108.800 0.038 0.000 2.469 26 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.220 26 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.220 26 G C 1.420 176.338 174.900 0.030 0.000 1.136 26 G CA 0.792 45.911 45.100 0.031 0.000 0.759 26 G HN 0.437 nan 8.290 nan 0.000 0.562 27 Q N -0.925 118.909 119.800 0.058 0.000 2.373 27 Q HA 0.108 4.444 4.340 -0.007 0.000 0.210 27 Q C 1.740 177.623 176.000 -0.195 0.000 0.913 27 Q CA 0.578 56.341 55.803 -0.066 0.000 0.911 27 Q CB 0.259 28.941 28.738 -0.093 0.000 1.040 27 Q HN 0.691 nan 8.270 nan 0.000 0.521 28 H N -0.771 118.300 119.070 0.002 0.000 2.827 28 H HA 0.402 4.954 4.556 -0.007 0.000 0.269 28 H C 0.177 175.514 175.328 0.016 0.000 1.031 28 H CA 0.099 56.151 56.048 0.006 0.000 1.202 28 H CB 1.062 30.823 29.762 -0.001 0.000 1.511 28 H HN 0.008 nan 8.280 nan 0.000 0.517 29 A N 2.343 125.233 122.820 0.116 0.000 2.450 29 A HA 0.305 4.621 4.320 -0.007 0.000 0.255 29 A C 0.619 178.256 177.584 0.087 0.000 1.096 29 A CA -0.421 51.680 52.037 0.105 0.000 0.778 29 A CB 0.036 19.107 19.000 0.118 0.000 1.031 29 A HN 0.263 nan 8.150 nan 0.000 0.494 30 L N 2.592 123.869 121.223 0.089 0.000 2.529 30 L HA 0.244 4.579 4.340 -0.007 0.000 0.287 30 L C 1.205 178.108 176.870 0.055 0.000 1.241 30 L CA 0.367 55.246 54.840 0.064 0.000 0.857 30 L CB -0.238 41.860 42.059 0.064 0.000 1.113 30 L HN 1.085 nan 8.230 nan 0.000 0.504 31 R N 1.032 121.554 120.500 0.036 0.000 3.853 31 R HA 0.818 5.154 4.340 -0.007 0.000 0.253 31 R C -1.191 175.121 176.300 0.020 0.000 1.046 31 R CA -0.486 55.629 56.100 0.025 0.000 0.856 31 R CB 1.468 31.785 30.300 0.027 0.000 1.667 31 R HN 0.647 nan 8.270 nan 0.000 0.400 36 E N 0.101 120.306 120.200 0.009 0.000 2.461 36 E HA 0.136 4.482 4.350 -0.007 0.000 0.263 36 E C 0.489 177.092 176.600 0.006 0.000 1.143 36 E CA 0.204 56.608 56.400 0.006 0.000 0.994 36 E CB 0.824 30.528 29.700 0.006 0.000 0.973 36 E HN 0.548 nan 8.360 nan 0.000 0.457 37 E N 1.196 121.398 120.200 0.003 0.000 2.384 37 E HA 0.018 4.363 4.350 -0.007 0.000 0.266 37 E C -0.874 175.730 176.600 0.006 0.000 1.012 37 E CA -0.471 55.931 56.400 0.002 0.000 0.901 37 E CB 0.707 30.407 29.700 -0.000 0.000 0.967 37 E HN 0.114 nan 8.360 nan 0.000 0.435 38 V N 4.666 124.585 119.914 0.009 0.000 2.521 38 V HA -0.045 4.071 4.120 -0.007 0.000 0.286 38 V C 0.428 176.528 176.094 0.009 0.000 1.034 38 V CA 0.030 62.338 62.300 0.013 0.000 1.045 38 V CB 1.026 32.859 31.823 0.017 0.000 0.974 38 V HN 0.708 nan 8.190 nan 0.000 0.480 39 D N 4.423 124.827 120.400 0.008 0.000 2.339 39 D HA 0.151 4.787 4.640 -0.007 0.000 0.241 39 D C 0.762 177.064 176.300 0.004 0.000 1.183 39 D CA -0.043 53.960 54.000 0.006 0.000 0.859 39 D CB 1.787 42.590 40.800 0.006 0.000 1.067 39 D HN 0.252 nan 8.370 nan 0.000 0.484 40 V N 4.380 124.295 119.914 0.000 0.000 2.548 40 V HA -0.164 3.952 4.120 -0.007 0.000 0.249 40 V C 2.380 178.470 176.094 -0.007 0.000 1.055 40 V CA 1.808 64.104 62.300 -0.008 0.000 1.065 40 V CB -0.478 31.340 31.823 -0.009 0.000 0.681 40 V HN 0.689 nan 8.190 nan 0.000 0.462 41 A N 0.230 123.049 122.820 -0.001 0.000 1.877 41 A HA -0.269 4.047 4.320 -0.007 0.000 0.216 41 A C 2.376 179.964 177.584 0.007 0.000 1.186 41 A CA 2.181 54.219 52.037 0.002 0.000 0.620 41 A CB -0.531 18.471 19.000 0.003 0.000 0.822 41 A HN 0.479 nan 8.150 nan 0.000 0.443 42 R N -0.557 119.947 120.500 0.007 0.000 2.075 42 R HA -0.056 4.280 4.340 -0.007 0.000 0.232 42 R C 2.318 178.629 176.300 0.018 0.000 1.126 42 R CA 1.412 57.519 56.100 0.012 0.000 0.963 42 R CB -0.398 29.908 30.300 0.011 0.000 0.858 42 R HN 0.447 nan 8.270 nan 0.000 0.435 43 A N 0.652 123.479 122.820 0.011 0.000 1.877 43 A HA -0.221 4.095 4.320 -0.007 0.000 0.216 43 A C 1.961 179.557 177.584 0.020 0.000 1.186 43 A CA 1.742 53.785 52.037 0.010 0.000 0.620 43 A CB -0.636 18.356 19.000 -0.014 0.000 0.822 43 A HN 0.487 nan 8.150 nan 0.000 0.443 44 E N 0.256 120.460 120.200 0.006 0.000 2.035 44 E HA -0.289 4.057 4.350 -0.007 0.000 0.204 44 E C 2.118 178.756 176.600 0.063 0.000 1.025 44 E CA 2.210 58.623 56.400 0.022 0.000 0.835 44 E CB -0.305 29.400 29.700 0.008 0.000 0.764 44 E HN 0.515 nan 8.360 nan 0.000 0.457 45 R N 0.250 120.776 120.500 0.044 0.000 2.115 45 R HA -0.237 4.098 4.340 -0.007 0.000 0.239 45 R C 2.526 178.863 176.300 0.062 0.000 1.133 45 R CA 2.558 58.685 56.100 0.044 0.000 0.935 45 R CB -0.636 29.681 30.300 0.028 0.000 0.853 45 R HN 0.365 nan 8.270 nan 0.000 0.433 46 Q N -1.013 118.825 119.800 0.064 0.000 2.133 46 Q HA -0.270 4.066 4.340 -0.007 0.000 0.208 46 Q C 2.182 178.252 176.000 0.116 0.000 0.991 46 Q CA 1.935 57.783 55.803 0.075 0.000 0.867 46 Q CB -0.408 28.368 28.738 0.062 0.000 0.911 46 Q HN 0.619 nan 8.270 nan 0.000 0.417 47 H N 0.363 119.440 119.070 0.013 0.000 2.462 47 H HA -0.059 4.494 4.556 -0.006 0.000 0.292 47 H C 1.789 177.171 175.328 0.090 0.000 1.049 47 H CA 1.138 57.195 56.048 0.014 0.000 1.334 47 H CB 0.417 30.142 29.762 -0.062 0.000 1.404 47 H HN 0.337 nan 8.280 nan 0.000 0.544 48 Q N 0.304 120.152 119.800 0.080 0.000 2.020 48 Q HA -0.112 4.224 4.340 -0.007 0.000 0.202 48 Q C 2.776 178.775 176.000 -0.001 0.000 0.982 48 Q CA 1.398 57.214 55.803 0.022 0.000 0.838 48 Q CB 0.145 28.908 28.738 0.041 0.000 0.899 48 Q HN 0.428 nan 8.270 nan 0.000 0.423 49 L N -0.541 120.699 121.223 0.028 0.000 2.012 49 L HA -0.259 4.076 4.340 -0.007 0.000 0.210 49 L C 2.393 179.272 176.870 0.015 0.000 1.073 49 L CA 1.628 56.479 54.840 0.018 0.000 0.748 49 L CB -0.651 41.427 42.059 0.031 0.000 0.891 49 L HN 0.329 nan 8.230 nan 0.000 0.431 50 Y N 0.040 120.280 120.300 -0.100 0.000 2.193 50 Y HA -0.281 4.266 4.550 -0.005 0.000 0.285 50 Y C 2.365 178.170 175.900 -0.158 0.000 1.166 50 Y CA 1.756 59.784 58.100 -0.121 0.000 1.181 50 Y CB -0.159 38.227 38.460 -0.123 0.000 0.976 50 Y HN -0.130 nan 8.280 nan 0.000 0.520 51 V N -0.197 119.674 119.914 -0.071 0.000 2.667 51 V HA -0.183 3.933 4.120 -0.007 0.000 0.252 51 V C 2.426 178.439 176.094 -0.135 0.000 1.065 51 V CA 1.755 63.973 62.300 -0.136 0.000 1.083 51 V CB -1.031 30.716 31.823 -0.127 0.000 0.692 51 V HN 0.644 nan 8.190 nan 0.000 0.468 52 G N -0.600 108.138 108.800 -0.104 0.000 2.408 52 G HA2 -0.123 3.832 3.960 -0.007 0.000 0.215 52 G HA3 -0.123 3.832 3.960 -0.007 0.000 0.215 52 G C 1.637 176.473 174.900 -0.106 0.000 1.156 52 G CA 0.940 45.990 45.100 -0.084 0.000 0.793 52 G HN 0.335 nan 8.290 nan 0.000 0.535 53 V N 1.323 121.157 119.914 -0.135 0.000 2.252 53 V HA -0.203 3.913 4.120 -0.007 0.000 0.249 53 V C 2.939 178.931 176.094 -0.170 0.000 1.056 53 V CA 1.797 64.009 62.300 -0.147 0.000 1.022 53 V CB -0.569 31.150 31.823 -0.174 0.000 0.641 53 V HN 0.345 nan 8.190 nan 0.000 0.445 54 L N -0.044 121.036 121.223 -0.237 0.000 2.017 54 L HA -0.058 4.278 4.340 -0.007 0.000 0.208 54 L C 2.508 179.290 176.870 -0.146 0.000 1.073 54 L CA 1.875 56.588 54.840 -0.212 0.000 0.745 54 L CB -1.058 40.842 42.059 -0.264 0.000 0.894 54 L HN 0.476 nan 8.230 nan 0.000 0.432 55 G N -1.565 107.158 108.800 -0.128 0.000 2.524 55 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.210 55 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.210 55 G C 1.720 176.570 174.900 -0.083 0.000 1.187 55 G CA 0.712 45.753 45.100 -0.097 0.000 0.825 55 G HN 0.289 nan 8.290 nan 0.000 0.558 56 S N 0.210 115.865 115.700 -0.074 0.000 2.335 56 S HA -0.070 4.396 4.470 -0.007 0.000 0.217 56 S C 2.297 176.861 174.600 -0.061 0.000 1.032 56 S CA 1.971 60.135 58.200 -0.060 0.000 0.985 56 S CB -0.338 62.833 63.200 -0.049 0.000 0.896 56 S HN 0.333 nan 8.310 nan 0.000 0.445 57 K N 0.153 120.513 120.400 -0.066 0.000 2.097 57 K HA 0.092 4.408 4.320 -0.007 0.000 0.206 57 K C 1.879 178.441 176.600 -0.065 0.000 1.049 57 K CA 1.395 57.646 56.287 -0.060 0.000 0.933 57 K CB -0.179 32.284 32.500 -0.061 0.000 0.717 57 K HN 0.427 nan 8.250 nan 0.000 0.442 58 L N -0.727 120.447 121.223 -0.082 0.000 2.590 58 L HA 0.228 4.564 4.340 -0.007 0.000 0.227 58 L C 0.886 177.705 176.870 -0.085 0.000 1.099 58 L CA 0.367 55.156 54.840 -0.086 0.000 0.872 58 L CB 0.326 42.321 42.059 -0.106 0.000 1.088 58 L HN 0.580 nan 8.230 nan 0.000 0.479 59 G N 1.532 110.281 108.800 -0.085 0.000 2.221 59 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.265 59 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.265 59 G C 0.110 174.945 174.900 -0.108 0.000 1.041 59 G CA -0.021 45.028 45.100 -0.086 0.000 0.807 59 G HN 0.227 nan 8.290 nan 0.000 0.502 60 L N -0.174 120.977 121.223 -0.120 0.000 2.395 60 L HA 0.350 4.686 4.340 -0.007 0.000 0.269 60 L C 0.937 177.705 176.870 -0.169 0.000 1.133 60 L CA -0.848 53.901 54.840 -0.152 0.000 0.812 60 L CB 0.840 42.824 42.059 -0.125 0.000 1.125 60 L HN 0.066 nan 8.230 nan 0.000 0.452 61 Q N 2.203 121.834 119.800 -0.281 0.000 2.281 61 Q HA 0.188 4.524 4.340 -0.007 0.000 0.267 61 Q C -0.784 175.159 176.000 -0.096 0.000 1.053 61 Q CA -0.020 55.643 55.803 -0.233 0.000 0.905 61 Q CB 1.302 29.808 28.738 -0.388 0.000 1.195 61 Q HN 0.315 nan 8.270 nan 0.000 0.398 62 V N 4.162 124.053 119.914 -0.039 0.000 2.394 62 V HA 0.244 4.360 4.120 -0.007 0.000 0.282 62 V C 0.022 176.137 176.094 0.034 0.000 1.031 62 V CA -0.632 61.670 62.300 0.003 0.000 0.881 62 V CB 1.910 33.722 31.823 -0.018 0.000 0.982 62 V HN 0.427 nan 8.190 nan 0.000 0.451 63 V N 5.447 125.397 119.914 0.060 0.000 2.348 63 V HA 0.302 4.418 4.120 -0.007 0.000 0.270 63 V C 0.307 176.430 176.094 0.048 0.000 1.037 63 V CA -0.523 61.810 62.300 0.054 0.000 0.872 63 V CB 0.914 32.772 31.823 0.059 0.000 1.002 63 V HN 0.836 nan 8.190 nan 0.000 0.464 64 E N 5.389 125.613 120.200 0.041 0.000 2.115 64 E HA 0.425 4.771 4.350 -0.007 0.000 0.282 64 E C -0.762 175.862 176.600 0.039 0.000 0.987 64 E CA -0.391 56.038 56.400 0.048 0.000 0.797 64 E CB 1.681 31.408 29.700 0.045 0.000 1.086 64 E HN 0.545 nan 8.360 nan 0.000 0.397 65 L N 5.043 126.290 121.223 0.041 0.000 2.399 65 L HA 0.396 4.732 4.340 -0.007 0.000 0.266 65 L C -1.843 175.035 176.870 0.014 0.000 1.114 65 L CA -1.999 52.855 54.840 0.023 0.000 0.804 65 L CB 0.396 42.466 42.059 0.018 0.000 1.146 65 L HN 0.275 nan 8.230 nan 0.000 0.451 66 P HA 0.173 nan 4.420 nan 0.000 0.282 66 P C -0.879 176.406 177.300 -0.026 0.000 1.249 66 P CA -0.498 62.597 63.100 -0.009 0.000 0.806 66 P CB 1.318 33.013 31.700 -0.009 0.000 0.984 67 A N 2.258 125.053 122.820 -0.040 0.000 2.520 67 A HA 0.098 4.414 4.320 -0.007 0.000 0.245 67 A C 0.306 177.858 177.584 -0.053 0.000 1.072 67 A CA 0.153 52.151 52.037 -0.064 0.000 0.761 67 A CB -0.610 18.343 19.000 -0.080 0.000 1.004 67 A HN 0.520 nan 8.150 nan 0.000 0.499 68 D N 2.352 122.718 120.400 -0.057 0.000 2.396 68 D HA 0.192 4.828 4.640 -0.007 0.000 0.225 68 D C 0.992 177.254 176.300 -0.063 0.000 1.121 68 D CA -0.325 53.645 54.000 -0.050 0.000 0.853 68 D CB 0.655 41.431 40.800 -0.040 0.000 1.043 68 D HN 0.485 nan 8.370 nan 0.000 0.500 69 E N 1.607 121.768 120.200 -0.065 0.000 2.097 69 E HA -0.225 4.121 4.350 -0.007 0.000 0.196 69 E C 1.670 178.214 176.600 -0.093 0.000 1.000 69 E CA 0.885 57.236 56.400 -0.082 0.000 0.804 69 E CB -0.313 29.340 29.700 -0.078 0.000 0.740 69 E HN 0.560 nan 8.360 nan 0.000 0.454 70 S N 0.057 115.712 115.700 -0.074 0.000 2.407 70 S HA -0.174 4.292 4.470 -0.007 0.000 0.235 70 S C 1.047 175.613 174.600 -0.057 0.000 1.036 70 S CA 0.754 58.913 58.200 -0.067 0.000 1.013 70 S CB -0.112 63.061 63.200 -0.045 0.000 0.820 70 S HN 0.157 nan 8.310 nan 0.000 0.476 71 L N 1.532 122.724 121.223 -0.051 0.000 2.387 71 L HA 0.419 4.755 4.340 -0.007 0.000 0.259 71 L C -2.177 174.666 176.870 -0.044 0.000 1.050 71 L CA -1.847 52.973 54.840 -0.034 0.000 0.922 71 L CB 1.539 43.582 42.059 -0.026 0.000 1.280 71 L HN -0.011 nan 8.230 nan 0.000 0.449 72 P HA -0.096 nan 4.420 nan 0.000 0.228 72 P C 0.501 177.775 177.300 -0.044 0.000 1.151 72 P CA 0.988 64.072 63.100 -0.027 0.000 0.770 72 P CB 0.288 32.016 31.700 0.047 0.000 0.786 73 D N -1.507 118.885 120.400 -0.013 0.000 2.349 73 D HA -0.014 4.621 4.640 -0.007 0.000 0.214 73 D C 1.535 177.791 176.300 -0.073 0.000 1.063 73 D CA 0.238 54.249 54.000 0.018 0.000 0.847 73 D CB -0.242 40.640 40.800 0.137 0.000 0.933 73 D HN 0.258 nan 8.370 nan 0.000 0.513 74 C N -0.644 118.591 119.300 -0.108 0.000 2.410 74 C HA -0.063 4.393 4.460 -0.007 0.000 0.281 74 C C 2.528 177.418 174.990 -0.167 0.000 1.318 74 C CA -0.038 58.921 59.018 -0.099 0.000 1.776 74 C CB -1.443 26.248 27.740 -0.083 0.000 1.942 74 C HN 0.152 nan 8.230 nan 0.000 0.508 75 V N 0.488 120.182 119.914 -0.366 0.000 2.490 75 V HA 0.008 4.124 4.120 -0.007 0.000 0.250 75 V C 1.160 177.054 176.094 -0.335 0.000 1.061 75 V CA 1.241 63.258 62.300 -0.471 0.000 1.064 75 V CB -0.701 30.643 31.823 -0.798 0.000 0.670 75 V HN 0.641 nan 8.190 nan 0.000 0.461 76 F N 0.946 120.859 119.950 -0.062 0.000 2.652 76 F HA 0.198 4.721 4.527 -0.007 0.000 0.352 76 F C 1.448 177.237 175.800 -0.018 0.000 1.259 76 F CA -0.033 57.938 58.000 -0.048 0.000 1.249 76 F CB 0.224 39.185 39.000 -0.064 0.000 1.628 76 F HN 0.137 nan 8.300 nan 0.000 0.654 77 V N -1.068 118.931 119.914 0.141 0.000 2.809 77 V HA -0.193 3.923 4.120 -0.007 0.000 0.256 77 V C 1.962 178.116 176.094 0.099 0.000 1.080 77 V CA 1.780 64.140 62.300 0.099 0.000 1.102 77 V CB -0.555 31.320 31.823 0.087 0.000 0.705 77 V HN 0.712 nan 8.190 nan 0.000 0.475 78 E N 0.942 121.208 120.200 0.111 0.000 2.118 78 E HA -0.310 4.036 4.350 -0.007 0.000 0.195 78 E C 1.744 178.388 176.600 0.074 0.000 0.992 78 E CA 1.788 58.240 56.400 0.087 0.000 0.804 78 E CB -0.327 29.420 29.700 0.079 0.000 0.741 78 E HN 0.617 nan 8.360 nan 0.000 0.458 79 D N 0.316 120.760 120.400 0.072 0.000 2.265 79 D HA -0.138 4.498 4.640 -0.007 0.000 0.208 79 D C 1.956 178.298 176.300 0.070 0.000 0.977 79 D CA 1.454 55.494 54.000 0.067 0.000 0.871 79 D CB 0.256 41.094 40.800 0.063 0.000 0.925 79 D HN 0.363 nan 8.370 nan 0.000 0.485 80 V N -2.780 117.174 119.914 0.066 0.000 3.354 80 V HA 0.530 4.646 4.120 -0.007 0.000 0.258 80 V C 0.590 176.712 176.094 0.048 0.000 1.159 80 V CA 0.472 62.804 62.300 0.053 0.000 1.125 80 V CB -0.019 31.832 31.823 0.046 0.000 0.774 80 V HN 0.073 nan 8.190 nan 0.000 0.464 81 A N -0.320 122.534 122.820 0.057 0.000 2.517 81 A HA 0.771 5.087 4.320 -0.007 0.000 0.297 81 A C -1.114 176.515 177.584 0.074 0.000 1.050 81 A CA -0.390 51.683 52.037 0.059 0.000 0.694 81 A CB 2.036 21.066 19.000 0.049 0.000 1.277 81 A HN 0.316 nan 8.150 nan 0.000 0.400 82 V N 1.805 121.779 119.914 0.099 0.000 2.513 82 V HA 0.649 4.764 4.120 -0.007 0.000 0.299 82 V C -0.406 175.783 176.094 0.158 0.000 1.035 82 V CA -0.516 61.855 62.300 0.119 0.000 0.889 82 V CB 1.583 33.501 31.823 0.157 0.000 0.988 82 V HN 0.721 nan 8.190 nan 0.000 0.440 83 V N 3.640 123.575 119.914 0.034 0.000 2.588 83 V HA 0.521 4.636 4.120 -0.007 0.000 0.304 83 V C -0.719 175.238 176.094 -0.229 0.000 1.042 83 V CA -0.428 61.876 62.300 0.006 0.000 0.877 83 V CB 1.899 33.719 31.823 -0.004 0.000 0.996 83 V HN 0.998 nan 8.190 nan 0.000 0.425 84 C N 5.296 124.438 119.300 -0.263 0.000 2.505 84 C HA 0.607 5.063 4.460 -0.007 0.000 0.342 84 C C 0.576 175.471 174.990 -0.159 0.000 1.121 84 C CA -0.195 58.516 59.018 -0.511 0.000 1.306 84 C CB -0.499 26.566 27.740 -1.124 0.000 1.897 84 C HN 1.127 nan 8.230 nan 0.000 0.446 85 E N 2.600 122.726 120.200 -0.123 0.000 3.211 85 E HA -0.327 4.018 4.350 -0.007 0.000 0.393 85 E C -0.008 176.607 176.600 0.025 0.000 1.515 85 E CA 1.727 58.128 56.400 0.002 0.000 1.385 85 E CB -0.767 28.985 29.700 0.086 0.000 1.616 85 E HN 0.800 nan 8.360 nan 0.000 0.489 86 E N 0.963 121.203 120.200 0.067 0.000 2.465 86 E HA 0.208 4.554 4.350 -0.007 0.000 0.195 86 E C -0.706 175.942 176.600 0.081 0.000 1.028 86 E CA 0.311 56.744 56.400 0.054 0.000 0.899 86 E CB 0.873 30.601 29.700 0.046 0.000 1.032 86 E HN 0.201 nan 8.360 nan 0.000 0.468 87 T N 0.984 115.629 114.554 0.153 0.000 2.770 87 T HA 0.648 4.994 4.350 -0.007 0.000 0.283 87 T C -0.314 174.537 174.700 0.252 0.000 0.988 87 T CA -0.817 61.411 62.100 0.212 0.000 0.957 87 T CB 1.475 70.549 68.868 0.343 0.000 0.930 87 T HN 0.105 nan 8.240 nan 0.000 0.443 88 A N 3.579 126.469 122.820 0.117 0.000 2.252 88 A HA 0.655 4.970 4.320 -0.007 0.000 0.309 88 A C -0.295 177.314 177.584 0.042 0.000 1.285 88 A CA -0.663 51.434 52.037 0.099 0.000 0.900 88 A CB 0.136 19.161 19.000 0.042 0.000 1.157 88 A HN 0.721 nan 8.150 nan 0.000 0.536 89 L N 5.059 126.335 121.223 0.089 0.000 2.260 89 L HA 0.433 4.769 4.340 -0.007 0.000 0.289 89 L C -0.588 176.291 176.870 0.015 0.000 1.057 89 L CA -0.292 54.535 54.840 -0.021 0.000 0.811 89 L CB 0.431 42.468 42.059 -0.038 0.000 1.184 89 L HN 0.547 nan 8.230 nan 0.000 0.429 90 I N 5.250 125.813 120.570 -0.011 0.000 2.312 90 I HA 0.190 4.356 4.170 -0.007 0.000 0.291 90 I C 0.869 176.985 176.117 -0.003 0.000 1.031 90 I CA -0.147 61.154 61.300 0.002 0.000 1.293 90 I CB 1.025 39.023 38.000 -0.004 0.000 1.403 90 I HN 0.726 nan 8.210 nan 0.000 0.484 91 T N 4.198 118.759 114.554 0.012 0.000 2.788 91 T HA 0.334 4.680 4.350 -0.007 0.000 0.280 91 T C 0.345 175.051 174.700 0.009 0.000 0.984 91 T CA -0.743 61.363 62.100 0.011 0.000 0.972 91 T CB 1.370 70.256 68.868 0.030 0.000 1.039 91 T HN 0.592 nan 8.240 nan 0.000 0.530 92 R N 1.351 121.856 120.500 0.009 0.000 2.396 92 R HA 0.349 4.685 4.340 -0.007 0.000 0.292 92 R C -2.785 173.526 176.300 0.020 0.000 1.240 92 R CA -2.255 53.852 56.100 0.010 0.000 1.270 92 R CB 0.357 30.658 30.300 0.002 0.000 1.108 92 R HN 0.445 nan 8.270 nan 0.000 0.573 93 P HA -0.038 nan 4.420 nan 0.000 0.264 93 P C 0.687 178.009 177.300 0.036 0.000 1.183 93 P CA 0.433 63.559 63.100 0.043 0.000 0.763 93 P CB 1.028 32.757 31.700 0.049 0.000 0.807 94 G N 3.447 112.271 108.800 0.040 0.000 2.469 94 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.219 94 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.219 94 G C 0.545 175.462 174.900 0.028 0.000 1.150 94 G CA 0.676 45.791 45.100 0.025 0.000 0.763 94 G HN 0.744 nan 8.290 nan 0.000 0.561 95 A N 1.114 123.960 122.820 0.043 0.000 2.438 95 A HA 0.533 4.848 4.320 -0.007 0.000 0.280 95 A C -0.612 176.993 177.584 0.034 0.000 1.160 95 A CA -0.858 51.204 52.037 0.041 0.000 0.821 95 A CB 0.649 19.682 19.000 0.055 0.000 1.101 95 A HN 0.153 nan 8.150 nan 0.000 0.515 96 P HA -0.248 nan 4.420 nan 0.000 0.216 96 P C 1.802 179.116 177.300 0.023 0.000 1.157 96 P CA 2.239 65.351 63.100 0.021 0.000 0.880 96 P CB 0.041 31.751 31.700 0.017 0.000 0.791 97 S N -0.613 115.104 115.700 0.027 0.000 2.419 97 S HA -0.124 4.342 4.470 -0.007 0.000 0.233 97 S C 1.765 176.381 174.600 0.026 0.000 1.016 97 S CA 0.815 59.030 58.200 0.026 0.000 0.974 97 S CB -0.924 62.295 63.200 0.031 0.000 0.786 97 S HN 0.166 nan 8.310 nan 0.000 0.492 98 R N 0.821 121.341 120.500 0.034 0.000 2.313 98 R HA 0.246 4.582 4.340 -0.007 0.000 0.199 98 R C 2.090 178.408 176.300 0.030 0.000 0.958 98 R CA 0.087 56.210 56.100 0.037 0.000 1.047 98 R CB -0.099 30.234 30.300 0.055 0.000 0.955 98 R HN 0.477 nan 8.270 nan 0.000 0.481 99 R N 0.534 121.048 120.500 0.023 0.000 2.148 99 R HA -0.002 4.334 4.340 -0.007 0.000 0.223 99 R C 1.483 177.791 176.300 0.013 0.000 1.088 99 R CA 0.621 56.732 56.100 0.018 0.000 0.985 99 R CB 0.034 30.343 30.300 0.014 0.000 0.880 99 R HN -0.057 nan 8.270 nan 0.000 0.451 100 K N 1.259 121.665 120.400 0.010 0.000 2.574 100 K HA -0.101 4.215 4.320 -0.007 0.000 0.193 100 K C 1.029 177.631 176.600 0.004 0.000 1.035 100 K CA 0.888 57.178 56.287 0.004 0.000 0.982 100 K CB 0.134 32.634 32.500 0.001 0.000 0.795 100 K HN 0.433 nan 8.250 nan 0.000 0.491 101 E N 0.309 120.514 120.200 0.009 0.000 2.442 101 E HA -0.072 4.274 4.350 -0.007 0.000 0.195 101 E C 1.840 178.447 176.600 0.012 0.000 1.030 101 E CA 0.407 56.813 56.400 0.009 0.000 0.869 101 E CB 0.092 29.801 29.700 0.015 0.000 0.857 101 E HN 0.125 nan 8.360 nan 0.000 0.505 102 V N -0.525 119.397 119.914 0.012 0.000 2.407 102 V HA -0.194 3.922 4.120 -0.007 0.000 0.245 102 V C 1.590 177.688 176.094 0.007 0.000 1.041 102 V CA 1.465 63.772 62.300 0.012 0.000 1.040 102 V CB -0.379 31.450 31.823 0.011 0.000 0.671 102 V HN -0.065 nan 8.190 nan 0.000 0.455 103 D N 0.756 121.158 120.400 0.004 0.000 2.230 103 D HA -0.342 4.294 4.640 -0.007 0.000 0.189 103 D C 2.051 178.352 176.300 0.001 0.000 1.006 103 D CA 2.864 56.864 54.000 0.001 0.000 0.853 103 D CB -0.485 40.314 40.800 -0.001 0.000 0.959 103 D HN 0.600 nan 8.370 nan 0.000 0.449 104 M N -0.751 118.850 119.600 0.002 0.000 2.374 104 M HA -0.089 4.387 4.480 -0.007 0.000 0.264 104 M C 1.918 178.221 176.300 0.006 0.000 1.067 104 M CA 1.008 56.309 55.300 0.002 0.000 1.103 104 M CB 0.097 32.697 32.600 -0.000 0.000 1.402 104 M HN 0.004 nan 8.290 nan 0.000 0.444 105 M N 0.145 119.751 119.600 0.009 0.000 2.287 105 M HA -0.027 4.449 4.480 -0.007 0.000 0.266 105 M C 1.925 178.230 176.300 0.009 0.000 1.079 105 M CA 1.683 56.991 55.300 0.014 0.000 1.146 105 M CB -0.328 32.284 32.600 0.020 0.000 1.374 105 M HN 0.216 nan 8.290 nan 0.000 0.435 106 K N -0.025 120.378 120.400 0.006 0.000 2.026 106 K HA -0.185 4.131 4.320 -0.007 0.000 0.208 106 K C 1.859 178.458 176.600 -0.001 0.000 1.048 106 K CA 1.730 58.017 56.287 0.001 0.000 0.929 106 K CB -0.193 32.306 32.500 -0.002 0.000 0.713 106 K HN 0.462 nan 8.250 nan 0.000 0.439 107 E N -0.039 120.160 120.200 -0.001 0.000 2.068 107 E HA -0.278 4.068 4.350 -0.007 0.000 0.207 107 E C 1.948 178.547 176.600 -0.002 0.000 1.032 107 E CA 1.648 58.047 56.400 -0.002 0.000 0.839 107 E CB -0.232 29.468 29.700 -0.000 0.000 0.758 107 E HN 0.453 nan 8.360 nan 0.000 0.457 108 A N 1.083 123.903 122.820 0.001 0.000 1.908 108 A HA -0.169 4.147 4.320 -0.007 0.000 0.218 108 A C 2.202 179.781 177.584 -0.008 0.000 1.181 108 A CA 1.225 53.263 52.037 0.001 0.000 0.627 108 A CB -0.671 18.335 19.000 0.010 0.000 0.818 108 A HN 0.191 nan 8.150 nan 0.000 0.445 109 L N -1.037 120.182 121.223 -0.007 0.000 2.376 109 L HA -0.124 4.212 4.340 -0.007 0.000 0.219 109 L C 2.346 179.205 176.870 -0.019 0.000 1.133 109 L CA 1.075 55.907 54.840 -0.014 0.000 0.816 109 L CB -0.475 41.582 42.059 -0.003 0.000 0.933 109 L HN 0.508 nan 8.230 nan 0.000 0.449 110 E N 0.189 120.381 120.200 -0.014 0.000 2.122 110 E HA -0.143 4.203 4.350 -0.007 0.000 0.190 110 E C 2.054 178.643 176.600 -0.019 0.000 0.977 110 E CA 0.564 56.955 56.400 -0.015 0.000 0.820 110 E CB 0.223 29.916 29.700 -0.010 0.000 0.770 110 E HN 0.326 nan 8.360 nan 0.000 0.462 111 K N 0.490 120.879 120.400 -0.018 0.000 2.147 111 K HA -0.067 4.249 4.320 -0.007 0.000 0.205 111 K C 1.663 178.240 176.600 -0.037 0.000 1.049 111 K CA 0.776 57.051 56.287 -0.019 0.000 0.936 111 K CB 0.041 32.534 32.500 -0.011 0.000 0.722 111 K HN 0.121 nan 8.250 nan 0.000 0.446 112 L N 1.005 122.193 121.223 -0.057 0.000 2.650 112 L HA -0.042 4.294 4.340 -0.007 0.000 0.235 112 L C -0.022 176.799 176.870 -0.083 0.000 1.149 112 L CA 0.336 55.111 54.840 -0.107 0.000 0.887 112 L CB -0.487 41.483 42.059 -0.149 0.000 1.021 112 L HN 0.297 nan 8.230 nan 0.000 0.441 113 Q N -0.235 119.537 119.800 -0.048 0.000 2.475 113 Q HA -0.202 4.133 4.340 -0.007 0.000 0.280 113 Q C -0.338 175.645 176.000 -0.029 0.000 1.234 113 Q CA 0.431 56.214 55.803 -0.032 0.000 0.873 113 Q CB -1.700 27.020 28.738 -0.029 0.000 1.256 113 Q HN 0.460 nan 8.270 nan 0.000 0.475 114 L N 0.690 121.896 121.223 -0.029 0.000 2.379 114 L HA 0.297 4.633 4.340 -0.007 0.000 0.269 114 L C 0.768 177.636 176.870 -0.004 0.000 1.084 114 L CA -0.719 54.111 54.840 -0.016 0.000 0.802 114 L CB 0.749 42.797 42.059 -0.018 0.000 1.175 114 L HN 0.113 nan 8.230 nan 0.000 0.448 115 N N 3.440 122.145 118.700 0.009 0.000 2.452 115 N HA 0.184 4.920 4.740 -0.007 0.000 0.266 115 N C -0.614 174.895 175.510 -0.002 0.000 1.175 115 N CA -0.003 53.050 53.050 0.005 0.000 0.945 115 N CB 0.928 39.425 38.487 0.016 0.000 1.063 115 N HN 0.275 nan 8.380 nan 0.000 0.472 116 I N 2.458 123.018 120.570 -0.016 0.000 2.392 116 I HA 0.332 4.498 4.170 -0.007 0.000 0.295 116 I C 0.237 176.325 176.117 -0.049 0.000 0.985 116 I CA -0.716 60.569 61.300 -0.025 0.000 1.221 116 I CB 1.410 39.398 38.000 -0.020 0.000 1.366 116 I HN 0.026 nan 8.210 nan 0.000 0.467 117 V N 5.848 125.719 119.914 -0.072 0.000 2.577 117 V HA 0.321 4.437 4.120 -0.007 0.000 0.303 117 V C -0.176 175.872 176.094 -0.077 0.000 1.042 117 V CA -0.768 61.476 62.300 -0.093 0.000 0.872 117 V CB 2.241 33.968 31.823 -0.160 0.000 0.998 117 V HN 0.671 nan 8.190 nan 0.000 0.423 118 E N 3.739 123.904 120.200 -0.058 0.000 2.134 118 E HA 0.362 4.708 4.350 -0.007 0.000 0.278 118 E C -0.211 176.361 176.600 -0.047 0.000 0.959 118 E CA -0.496 55.878 56.400 -0.043 0.000 0.783 118 E CB 1.764 31.447 29.700 -0.029 0.000 1.095 118 E HN 0.695 nan 8.360 nan 0.000 0.399 119 M N 5.215 124.789 119.600 -0.043 0.000 2.869 119 M HA 0.040 4.516 4.480 -0.007 0.000 0.299 119 M C 0.147 176.432 176.300 -0.024 0.000 1.508 119 M CA 0.305 55.582 55.300 -0.038 0.000 1.551 119 M CB 0.046 32.626 32.600 -0.033 0.000 1.384 119 M HN 0.272 nan 8.290 nan 0.000 0.491 120 K N 1.283 121.668 120.400 -0.025 0.000 2.334 120 K HA 0.041 4.357 4.320 -0.007 0.000 0.195 120 K C 0.156 176.747 176.600 -0.015 0.000 1.045 120 K CA 0.098 56.374 56.287 -0.017 0.000 1.004 120 K CB 0.061 32.550 32.500 -0.018 0.000 0.837 120 K HN 0.666 nan 8.250 nan 0.000 0.510 121 D N 2.947 123.336 120.400 -0.018 0.000 2.554 121 D HA -0.127 4.508 4.640 -0.007 0.000 0.251 121 D C 0.462 176.756 176.300 -0.010 0.000 1.213 121 D CA 0.580 54.571 54.000 -0.014 0.000 0.900 121 D CB 0.600 41.390 40.800 -0.017 0.000 1.135 121 D HN 0.154 nan 8.370 nan 0.000 0.522 122 E N 2.718 122.914 120.200 -0.007 0.000 2.510 122 E HA -0.128 4.218 4.350 -0.007 0.000 0.202 122 E C 0.307 176.905 176.600 -0.003 0.000 1.072 122 E CA 0.400 56.797 56.400 -0.004 0.000 0.883 122 E CB 0.261 29.958 29.700 -0.004 0.000 0.818 122 E HN 0.434 nan 8.360 nan 0.000 0.548 123 N N -0.385 118.313 118.700 -0.004 0.000 2.204 123 N HA 0.119 4.855 4.740 -0.007 0.000 0.219 123 N C -0.739 174.769 175.510 -0.004 0.000 1.151 123 N CA 0.061 53.109 53.050 -0.003 0.000 0.867 123 N CB 1.499 39.985 38.487 -0.003 0.000 1.043 123 N HN -0.061 nan 8.380 nan 0.000 0.516 124 A N 1.015 123.832 122.820 -0.005 0.000 2.285 124 A HA 0.574 4.890 4.320 -0.007 0.000 0.310 124 A C 0.257 177.839 177.584 -0.003 0.000 1.266 124 A CA -0.456 51.578 52.037 -0.006 0.000 0.832 124 A CB 0.429 19.422 19.000 -0.012 0.000 1.163 124 A HN 0.116 nan 8.150 nan 0.000 0.499 125 T N 0.411 114.964 114.554 -0.001 0.000 2.888 125 T HA 0.780 5.125 4.350 -0.007 0.000 0.284 125 T C -0.589 174.115 174.700 0.006 0.000 1.017 125 T CA -0.802 61.300 62.100 0.004 0.000 1.022 125 T CB 1.453 70.323 68.868 0.003 0.000 1.013 125 T HN 0.805 nan 8.240 nan 0.000 0.465 126 L N 1.573 122.805 121.223 0.015 0.000 2.641 126 L HA 0.426 4.761 4.340 -0.007 0.000 0.261 126 L C -1.959 174.940 176.870 0.048 0.000 0.926 126 L CA -0.672 54.183 54.840 0.025 0.000 0.917 126 L CB 2.220 44.289 42.059 0.017 0.000 1.361 126 L HN 0.733 nan 8.230 nan 0.000 0.417 127 D N 2.081 122.525 120.400 0.073 0.000 2.163 127 D HA 0.436 5.072 4.640 -0.007 0.000 0.248 127 D C 0.944 177.315 176.300 0.119 0.000 1.035 127 D CA 0.233 54.306 54.000 0.122 0.000 0.872 127 D CB 2.358 43.304 40.800 0.244 0.000 1.183 127 D HN 0.672 nan 8.370 nan 0.000 0.445 128 G N 1.397 110.256 108.800 0.099 0.000 2.443 128 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.219 128 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.219 128 G C 1.480 176.438 174.900 0.096 0.000 1.131 128 G CA 0.645 45.801 45.100 0.094 0.000 0.775 128 G HN 0.576 nan 8.290 nan 0.000 0.547 129 G N 0.350 109.198 108.800 0.081 0.000 2.479 129 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.220 129 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.220 129 G C 1.285 176.268 174.900 0.139 0.000 1.115 129 G CA 1.021 46.136 45.100 0.025 0.000 0.757 129 G HN 0.382 nan 8.290 nan 0.000 0.560 130 D N -0.286 120.235 120.400 0.203 0.000 2.339 130 D HA 0.095 4.731 4.640 -0.007 0.000 0.217 130 D C 0.236 176.609 176.300 0.121 0.000 1.050 130 D CA 0.182 54.260 54.000 0.130 0.000 0.856 130 D CB 0.878 41.724 40.800 0.077 0.000 0.922 130 D HN 0.090 nan 8.370 nan 0.000 0.518 131 V N 2.437 122.436 119.914 0.143 0.000 2.328 131 V HA 0.200 4.316 4.120 -0.007 0.000 0.278 131 V C -0.132 176.106 176.094 0.240 0.000 1.021 131 V CA -0.833 61.592 62.300 0.207 0.000 0.838 131 V CB 1.846 33.795 31.823 0.210 0.000 0.999 131 V HN -0.067 nan 8.190 nan 0.000 0.447 132 L N 6.206 127.594 121.223 0.276 0.000 2.264 132 L HA 0.568 4.904 4.340 -0.007 0.000 0.289 132 L C -0.857 176.204 176.870 0.319 0.000 1.044 132 L CA -0.181 54.813 54.840 0.256 0.000 0.807 132 L CB 0.859 43.032 42.059 0.190 0.000 1.192 132 L HN 0.562 nan 8.230 nan 0.000 0.425 133 F N 3.788 123.790 119.950 0.087 0.000 2.361 133 F HA 0.335 4.857 4.527 -0.008 0.000 0.364 133 F C 1.248 177.044 175.800 -0.007 0.000 1.117 133 F CA -0.239 57.667 58.000 -0.157 0.000 1.071 133 F CB 1.261 40.082 39.000 -0.299 0.000 1.188 133 F HN 0.698 nan 8.300 nan 0.000 0.464 134 T N 1.280 115.428 114.554 -0.678 0.000 3.088 134 T HA 0.268 4.613 4.350 -0.007 0.000 0.259 134 T C 1.589 175.950 174.700 -0.565 0.000 1.122 134 T CA 0.778 62.607 62.100 -0.451 0.000 1.095 134 T CB -0.169 68.562 68.868 -0.227 0.000 0.930 134 T HN 1.316 nan 8.240 nan 0.000 0.508 135 G N 1.419 109.444 108.800 -1.291 0.000 2.284 135 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.230 135 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.230 135 G C 1.094 175.821 174.900 -0.289 0.000 1.021 135 G CA 0.216 45.012 45.100 -0.508 0.000 0.619 135 G HN 0.493 nan 8.290 nan 0.000 0.510 136 R N 1.189 121.531 120.500 -0.264 0.000 2.254 136 R HA 0.418 4.754 4.340 -0.007 0.000 0.193 136 R C 1.065 177.420 176.300 0.091 0.000 0.929 136 R CA 1.427 57.547 56.100 0.034 0.000 1.038 136 R CB 0.217 30.599 30.300 0.137 0.000 1.009 136 R HN 0.822 nan 8.270 nan 0.000 0.512 137 E N -2.347 117.699 120.200 -0.256 0.000 2.331 137 E HA 0.119 4.464 4.350 -0.007 0.000 0.263 137 E C -1.320 174.958 176.600 -0.537 0.000 1.224 137 E CA -0.788 55.488 56.400 -0.208 0.000 0.898 137 E CB 0.298 29.933 29.700 -0.108 0.000 1.591 137 E HN -0.129 nan 8.360 nan 0.000 0.463 138 F N 0.464 120.316 119.950 -0.164 0.000 2.482 138 F HA 0.548 5.070 4.527 -0.007 0.000 0.331 138 F C -0.786 174.784 175.800 -0.384 0.000 1.115 138 F CA -0.717 57.215 58.000 -0.113 0.000 0.955 138 F CB 1.432 40.474 39.000 0.071 0.000 1.136 138 F HN 0.256 nan 8.300 nan 0.000 0.452 139 F N 3.230 123.337 119.950 0.261 0.000 2.426 139 F HA 0.594 5.116 4.527 -0.007 0.000 0.348 139 F C -0.464 175.446 175.800 0.184 0.000 1.124 139 F CA -1.041 57.058 58.000 0.165 0.000 1.008 139 F CB 1.522 40.558 39.000 0.060 0.000 1.139 139 F HN -0.005 nan 8.300 nan 0.000 0.452 140 V N 2.621 122.717 119.914 0.305 0.000 2.513 140 V HA 0.657 4.773 4.120 -0.007 0.000 0.299 140 V C 0.315 176.510 176.094 0.169 0.000 1.035 140 V CA -0.877 61.544 62.300 0.201 0.000 0.889 140 V CB 1.731 33.632 31.823 0.131 0.000 0.988 140 V HN 0.864 nan 8.190 nan 0.000 0.440 141 G N 4.089 112.961 108.800 0.121 0.000 2.338 141 G HA2 0.580 4.536 3.960 -0.007 0.000 0.298 141 G HA3 0.580 4.536 3.960 -0.007 0.000 0.298 141 G C -0.619 174.311 174.900 0.049 0.000 1.140 141 G CA -0.609 44.544 45.100 0.088 0.000 0.860 141 G HN 0.641 nan 8.290 nan 0.000 0.470 142 L N 2.963 124.215 121.223 0.048 0.000 2.283 142 L HA 0.409 4.745 4.340 -0.007 0.000 0.287 142 L C 0.829 177.699 176.870 -0.000 0.000 1.073 142 L CA -0.335 54.518 54.840 0.022 0.000 0.822 142 L CB 0.559 42.636 42.059 0.030 0.000 1.186 142 L HN 0.669 nan 8.230 nan 0.000 0.436 143 S N 1.927 117.604 115.700 -0.039 0.000 2.900 143 S HA 0.426 4.892 4.470 -0.007 0.000 0.320 143 S C 0.519 175.069 174.600 -0.083 0.000 1.130 143 S CA -0.788 57.364 58.200 -0.079 0.000 0.863 143 S CB 1.738 64.828 63.200 -0.184 0.000 1.295 143 S HN 0.397 nan 8.310 nan 0.000 0.596 144 K N 0.087 120.422 120.400 -0.109 0.000 2.365 144 K HA 0.276 4.592 4.320 -0.007 0.000 0.199 144 K C 1.865 178.418 176.600 -0.077 0.000 1.045 144 K CA 0.968 57.211 56.287 -0.073 0.000 0.962 144 K CB -0.083 32.381 32.500 -0.059 0.000 0.759 144 K HN 0.552 nan 8.250 nan 0.000 0.469 145 R N -1.898 118.522 120.500 -0.132 0.000 2.369 145 R HA 0.179 4.514 4.340 -0.007 0.000 0.210 145 R C -0.138 176.128 176.300 -0.057 0.000 0.881 145 R CA 0.276 56.322 56.100 -0.090 0.000 1.031 145 R CB 1.034 31.274 30.300 -0.100 0.000 1.184 145 R HN -0.117 nan 8.270 nan 0.000 0.581 146 T N 2.178 116.689 114.554 -0.072 0.000 2.797 146 T HA 0.259 4.605 4.350 -0.007 0.000 0.279 146 T C -0.698 173.992 174.700 -0.016 0.000 0.991 146 T CA -0.811 61.272 62.100 -0.028 0.000 0.979 146 T CB 1.390 70.249 68.868 -0.015 0.000 0.943 146 T HN 0.237 nan 8.240 nan 0.000 0.444 147 N N 1.898 120.596 118.700 -0.005 0.000 2.531 147 N HA 0.325 5.061 4.740 -0.007 0.000 0.290 147 N C 0.901 176.415 175.510 0.007 0.000 1.257 147 N CA -0.900 52.151 53.050 0.000 0.000 0.863 147 N CB 0.645 39.131 38.487 -0.002 0.000 1.320 147 N HN 0.256 nan 8.380 nan 0.000 0.538 148 Q N -0.321 119.485 119.800 0.009 0.000 2.045 148 Q HA -0.123 4.213 4.340 -0.007 0.000 0.206 148 Q C 1.666 177.670 176.000 0.008 0.000 0.991 148 Q CA 1.970 57.781 55.803 0.013 0.000 0.851 148 Q CB -0.199 28.546 28.738 0.013 0.000 0.911 148 Q HN 0.597 nan 8.270 nan 0.000 0.418 149 R N -0.539 119.963 120.500 0.003 0.000 2.193 149 R HA -0.036 4.300 4.340 -0.007 0.000 0.229 149 R C 1.806 178.101 176.300 -0.008 0.000 1.110 149 R CA 1.643 57.741 56.100 -0.003 0.000 0.988 149 R CB -0.873 29.425 30.300 -0.003 0.000 0.871 149 R HN 0.398 nan 8.270 nan 0.000 0.458 150 G N -1.052 107.745 108.800 -0.005 0.000 2.437 150 G HA2 -0.039 3.917 3.960 -0.007 0.000 0.212 150 G HA3 -0.039 3.917 3.960 -0.007 0.000 0.212 150 G C 1.475 176.367 174.900 -0.012 0.000 1.174 150 G CA 0.407 45.502 45.100 -0.009 0.000 0.811 150 G HN 0.393 nan 8.290 nan 0.000 0.537 151 A N 0.950 123.770 122.820 0.001 0.000 1.972 151 A HA 0.018 4.333 4.320 -0.007 0.000 0.219 151 A C 2.081 179.662 177.584 -0.006 0.000 1.169 151 A CA 1.915 53.955 52.037 0.004 0.000 0.635 151 A CB -0.358 18.660 19.000 0.030 0.000 0.810 151 A HN 0.430 nan 8.150 nan 0.000 0.446 152 E N -0.347 119.851 120.200 -0.003 0.000 2.110 152 E HA -0.133 4.212 4.350 -0.007 0.000 0.193 152 E C 1.772 178.356 176.600 -0.026 0.000 0.988 152 E CA 1.218 57.615 56.400 -0.006 0.000 0.804 152 E CB -0.203 29.496 29.700 -0.002 0.000 0.745 152 E HN 0.695 nan 8.360 nan 0.000 0.458 153 I N 0.586 121.132 120.570 -0.040 0.000 2.500 153 I HA -0.183 3.982 4.170 -0.007 0.000 0.252 153 I C 2.381 178.433 176.117 -0.110 0.000 1.142 153 I CA 0.455 61.715 61.300 -0.067 0.000 1.451 153 I CB -0.043 37.920 38.000 -0.061 0.000 1.093 153 I HN 0.166 nan 8.210 nan 0.000 0.430 154 L N 0.970 122.135 121.223 -0.096 0.000 2.056 154 L HA -0.158 4.178 4.340 -0.007 0.000 0.207 154 L C 2.770 179.562 176.870 -0.130 0.000 1.078 154 L CA 1.572 56.330 54.840 -0.137 0.000 0.749 154 L CB -0.279 41.719 42.059 -0.101 0.000 0.901 154 L HN 0.186 nan 8.230 nan 0.000 0.433 155 A N -0.572 122.212 122.820 -0.061 0.000 1.908 155 A HA -0.334 3.982 4.320 -0.007 0.000 0.218 155 A C 1.941 179.523 177.584 -0.003 0.000 1.181 155 A CA 2.299 54.337 52.037 0.002 0.000 0.627 155 A CB -0.890 18.125 19.000 0.025 0.000 0.818 155 A HN 0.583 nan 8.150 nan 0.000 0.445 156 D N -1.615 118.755 120.400 -0.049 0.000 2.269 156 D HA -0.052 4.584 4.640 -0.007 0.000 0.208 156 D C 1.816 178.051 176.300 -0.108 0.000 0.963 156 D CA 1.557 55.525 54.000 -0.054 0.000 0.864 156 D CB 0.077 40.844 40.800 -0.054 0.000 0.936 156 D HN 0.412 nan 8.370 nan 0.000 0.505 157 T N -1.067 113.347 114.554 -0.232 0.000 2.978 157 T HA 0.052 4.398 4.350 -0.007 0.000 0.262 157 T C 0.355 174.773 174.700 -0.470 0.000 1.063 157 T CA 0.481 62.315 62.100 -0.444 0.000 1.140 157 T CB -0.036 68.389 68.868 -0.739 0.000 0.886 157 T HN 0.073 nan 8.240 nan 0.000 0.470 158 F N 1.728 121.679 119.950 0.002 0.000 2.319 158 F HA 0.426 4.948 4.527 -0.007 0.000 0.356 158 F C 1.288 177.209 175.800 0.202 0.000 1.100 158 F CA -0.971 57.106 58.000 0.130 0.000 1.220 158 F CB 0.865 39.952 39.000 0.145 0.000 1.506 158 F HN -0.279 nan 8.300 nan 0.000 0.512 159 K N 0.672 121.231 120.400 0.265 0.000 2.155 159 K HA -0.074 4.241 4.320 -0.007 0.000 0.203 159 K C 0.981 177.676 176.600 0.159 0.000 1.052 159 K CA 0.931 57.321 56.287 0.171 0.000 0.948 159 K CB 0.027 32.581 32.500 0.090 0.000 0.728 159 K HN 0.498 nan 8.250 nan 0.000 0.448 160 D N -0.364 120.124 120.400 0.147 0.000 2.378 160 D HA -0.107 4.529 4.640 -0.007 0.000 0.222 160 D C 0.029 176.194 176.300 -0.225 0.000 0.980 160 D CA 0.804 54.760 54.000 -0.073 0.000 0.907 160 D CB -0.132 40.554 40.800 -0.190 0.000 0.899 160 D HN 0.167 nan 8.370 nan 0.000 0.527 161 Y N -0.139 120.312 120.300 0.252 0.000 2.462 161 Y HA 0.520 5.065 4.550 -0.008 0.000 0.346 161 Y C 0.208 176.259 175.900 0.253 0.000 0.976 161 Y CA -1.513 56.754 58.100 0.278 0.000 1.044 161 Y CB 1.576 40.297 38.460 0.436 0.000 1.230 161 Y HN -0.225 nan 8.280 nan 0.000 0.455 162 A N 2.302 125.316 122.820 0.323 0.000 2.440 162 A HA 0.586 4.902 4.320 -0.007 0.000 0.251 162 A C -0.813 176.896 177.584 0.208 0.000 1.089 162 A CA -0.313 51.841 52.037 0.195 0.000 0.779 162 A CB 0.048 19.106 19.000 0.097 0.000 1.022 162 A HN 0.522 nan 8.150 nan 0.000 0.492 163 V N 2.707 122.716 119.914 0.159 0.000 2.540 163 V HA 0.606 4.722 4.120 -0.007 0.000 0.302 163 V C -0.117 176.011 176.094 0.058 0.000 1.035 163 V CA -0.329 62.053 62.300 0.137 0.000 0.873 163 V CB 1.792 33.701 31.823 0.143 0.000 0.992 163 V HN 1.017 nan 8.190 nan 0.000 0.428 164 S N 1.904 117.618 115.700 0.023 0.000 2.570 164 S HA 0.762 5.228 4.470 -0.007 0.000 0.286 164 S C -0.302 174.408 174.600 0.183 0.000 1.099 164 S CA -0.901 57.354 58.200 0.092 0.000 0.913 164 S CB 2.127 65.392 63.200 0.109 0.000 1.085 164 S HN 0.875 nan 8.310 nan 0.000 0.480 165 T N -1.362 113.290 114.554 0.163 0.000 2.794 165 T HA 0.677 5.022 4.350 -0.007 0.000 0.280 165 T C -0.651 174.141 174.700 0.153 0.000 0.987 165 T CA -0.808 61.383 62.100 0.152 0.000 0.993 165 T CB 1.323 70.249 68.868 0.097 0.000 0.939 165 T HN 0.655 nan 8.240 nan 0.000 0.449 166 V N 4.652 124.656 119.914 0.151 0.000 2.376 166 V HA 0.489 4.605 4.120 -0.007 0.000 0.287 166 V C -2.775 173.375 176.094 0.093 0.000 1.015 166 V CA -2.701 59.669 62.300 0.116 0.000 0.834 166 V CB 1.402 33.290 31.823 0.109 0.000 1.001 166 V HN 0.760 nan 8.190 nan 0.000 0.428 167 P HA 0.055 nan 4.420 nan 0.000 0.257 167 P C -0.714 176.629 177.300 0.072 0.000 1.189 167 P CA 0.587 63.719 63.100 0.054 0.000 0.780 167 P CB 0.365 32.086 31.700 0.034 0.000 0.772 168 V N 4.163 124.125 119.914 0.081 0.000 2.370 168 V HA 0.618 4.734 4.120 -0.007 0.000 0.283 168 V C 0.583 176.718 176.094 0.068 0.000 1.023 168 V CA -0.275 62.100 62.300 0.125 0.000 0.857 168 V CB 1.193 33.090 31.823 0.125 0.000 0.985 168 V HN 0.573 nan 8.190 nan 0.000 0.443 169 A N 3.188 126.053 122.820 0.075 0.000 2.468 169 A HA 0.774 5.090 4.320 -0.007 0.000 0.277 169 A C 0.276 177.890 177.584 0.049 0.000 1.203 169 A CA -0.297 51.764 52.037 0.040 0.000 0.932 169 A CB 0.460 19.474 19.000 0.024 0.000 1.438 169 A HN 0.764 nan 8.150 nan 0.000 0.468 170 D N -1.586 118.832 120.400 0.031 0.000 2.947 170 D HA -0.123 4.513 4.640 -0.007 0.000 0.224 170 D C 0.741 177.062 176.300 0.036 0.000 1.132 170 D CA 2.353 56.373 54.000 0.034 0.000 0.801 170 D CB -1.675 39.154 40.800 0.047 0.000 1.097 170 D HN 2.029 nan 8.370 nan 0.000 0.431 171 G N -0.141 108.670 108.800 0.019 0.000 2.393 171 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.299 171 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.299 171 G C 0.374 175.297 174.900 0.037 0.000 0.990 171 G CA 1.122 46.230 45.100 0.012 0.000 1.118 171 G HN 0.524 nan 8.290 nan 0.000 0.513 172 L N -1.792 119.452 121.223 0.035 0.000 2.225 172 L HA 0.822 5.158 4.340 -0.007 0.000 0.257 172 L C 0.433 177.328 176.870 0.043 0.000 1.101 172 L CA -1.449 53.451 54.840 0.100 0.000 1.073 172 L CB 1.257 43.389 42.059 0.122 0.000 1.627 172 L HN 0.238 nan 8.230 nan 0.000 0.518 173 H N -1.276 117.735 119.070 -0.097 0.000 2.907 173 H HA 0.288 4.840 4.556 -0.007 0.000 0.361 173 H C 0.166 175.308 175.328 -0.311 0.000 1.194 173 H CA -0.699 55.265 56.048 -0.140 0.000 1.152 173 H CB 1.486 31.166 29.762 -0.137 0.000 1.867 173 H HN 0.293 nan 8.280 nan 0.000 0.561 174 L N 0.928 122.066 121.223 -0.141 0.000 2.012 174 L HA -0.095 4.241 4.340 -0.007 0.000 0.210 174 L C 1.122 177.594 176.870 -0.664 0.000 1.073 174 L CA 1.985 56.616 54.840 -0.347 0.000 0.748 174 L CB -0.405 41.611 42.059 -0.072 0.000 0.891 174 L HN 0.516 nan 8.230 nan 0.000 0.431 175 K N -0.808 119.402 120.400 -0.317 0.000 2.546 175 K HA 0.100 4.415 4.320 -0.007 0.000 0.198 175 K C 1.587 178.007 176.600 -0.301 0.000 1.028 175 K CA 0.401 56.526 56.287 -0.270 0.000 1.150 175 K CB -0.004 32.437 32.500 -0.098 0.000 0.876 175 K HN 0.305 nan 8.250 nan 0.000 0.508 176 S N 0.516 115.945 115.700 -0.452 0.000 2.496 176 S HA -0.027 4.439 4.470 -0.007 0.000 0.224 176 S C 0.946 175.447 174.600 -0.165 0.000 0.996 176 S CA 0.529 58.571 58.200 -0.263 0.000 0.927 176 S CB 0.003 63.110 63.200 -0.156 0.000 0.774 176 S HN 0.484 nan 8.310 nan 0.000 0.524 177 F N -0.008 119.932 119.950 -0.017 0.000 2.798 177 F HA 0.556 5.079 4.527 -0.007 0.000 0.328 177 F C 0.309 176.086 175.800 -0.039 0.000 1.098 177 F CA -1.831 56.147 58.000 -0.036 0.000 1.172 177 F CB -0.715 38.260 39.000 -0.041 0.000 1.072 177 F HN 0.242 nan 8.300 nan 0.000 0.555 178 C N 0.093 119.400 119.300 0.011 0.000 3.318 178 C HA 0.933 5.389 4.460 -0.007 0.000 0.322 178 C C -0.549 174.438 174.990 -0.005 0.000 1.398 178 C CA -0.439 58.605 59.018 0.045 0.000 1.339 178 C CB 1.438 29.229 27.740 0.085 0.000 1.668 178 C HN 0.876 nan 8.230 nan 0.000 0.462 179 S N 0.874 116.589 115.700 0.024 0.000 2.633 179 S HA 0.563 5.029 4.470 -0.007 0.000 0.271 179 S C -1.270 173.365 174.600 0.058 0.000 1.112 179 S CA -0.727 57.504 58.200 0.051 0.000 0.828 179 S CB 0.673 63.921 63.200 0.080 0.000 1.086 179 S HN 1.054 nan 8.310 nan 0.000 0.461 180 M N 1.753 121.415 119.600 0.102 0.000 2.219 180 M HA 0.473 4.949 4.480 -0.007 0.000 0.353 180 M C 0.878 177.257 176.300 0.132 0.000 1.304 180 M CA -0.085 55.261 55.300 0.077 0.000 1.115 180 M CB 0.386 33.105 32.600 0.198 0.000 1.664 180 M HN 1.091 nan 8.290 nan 0.000 0.459 181 A N 2.351 125.177 122.820 0.010 0.000 2.594 181 A HA 0.628 4.944 4.320 -0.007 0.000 0.287 181 A C 0.688 178.141 177.584 -0.219 0.000 1.227 181 A CA 0.286 52.350 52.037 0.044 0.000 0.952 181 A CB -0.079 18.968 19.000 0.078 0.000 1.161 181 A HN 1.009 nan 8.150 nan 0.000 0.524 182 G N -0.193 108.210 108.800 -0.663 0.000 2.353 182 G HA2 0.319 4.275 3.960 -0.007 0.000 0.308 182 G HA3 0.319 4.275 3.960 -0.007 0.000 0.308 182 G C -3.607 170.806 174.900 -0.812 0.000 1.418 182 G CA -0.696 43.703 45.100 -1.169 0.000 0.966 182 G HN -0.040 nan 8.290 nan 0.000 0.638 183 P HA 0.149 nan 4.420 nan 0.000 0.263 183 P C 0.574 177.686 177.300 -0.312 0.000 1.195 183 P CA 0.707 63.517 63.100 -0.483 0.000 0.762 183 P CB 0.900 32.502 31.700 -0.163 0.000 0.799 184 N N 0.192 118.736 118.700 -0.261 0.000 2.929 184 N HA -0.217 4.519 4.740 -0.007 0.000 0.234 184 N C -0.416 175.105 175.510 0.018 0.000 0.908 184 N CA 0.968 54.001 53.050 -0.029 0.000 0.993 184 N CB -1.384 37.051 38.487 -0.087 0.000 1.075 184 N HN 0.384 nan 8.380 nan 0.000 0.603 185 L N 1.478 122.617 121.223 -0.140 0.000 2.264 185 L HA 0.593 4.929 4.340 -0.007 0.000 0.289 185 L C -0.431 176.356 176.870 -0.138 0.000 1.044 185 L CA -0.389 54.377 54.840 -0.124 0.000 0.807 185 L CB 0.753 42.712 42.059 -0.167 0.000 1.192 185 L HN 0.128 nan 8.230 nan 0.000 0.425 186 I N 5.614 126.122 120.570 -0.103 0.000 2.382 186 I HA 0.481 4.647 4.170 -0.007 0.000 0.286 186 I C 0.310 176.380 176.117 -0.078 0.000 1.002 186 I CA -0.700 60.527 61.300 -0.122 0.000 1.135 186 I CB 1.672 39.555 38.000 -0.194 0.000 1.288 186 I HN 0.776 nan 8.210 nan 0.000 0.448 187 A N 6.945 129.744 122.820 -0.034 0.000 2.477 187 A HA 0.599 4.915 4.320 -0.007 0.000 0.246 187 A C -0.635 176.944 177.584 -0.009 0.000 1.078 187 A CA 0.179 52.211 52.037 -0.009 0.000 0.770 187 A CB 0.362 19.419 19.000 0.095 0.000 1.011 187 A HN 0.621 nan 8.150 nan 0.000 0.494 188 I N 1.004 121.557 120.570 -0.030 0.000 2.692 188 I HA 0.586 4.752 4.170 -0.007 0.000 0.293 188 I C 0.469 176.573 176.117 -0.022 0.000 1.200 188 I CA 0.116 61.411 61.300 -0.008 0.000 1.036 188 I CB 1.978 39.952 38.000 -0.042 0.000 1.258 188 I HN 0.781 nan 8.210 nan 0.000 0.421 189 G N 3.478 112.288 108.800 0.017 0.000 2.539 189 G HA2 0.373 4.328 3.960 -0.007 0.000 0.258 189 G HA3 0.373 4.328 3.960 -0.007 0.000 0.258 189 G C 0.341 175.202 174.900 -0.063 0.000 1.202 189 G CA -0.016 45.074 45.100 -0.016 0.000 0.851 189 G HN 0.672 nan 8.290 nan 0.000 0.556 190 S N -0.184 115.479 115.700 -0.063 0.000 2.425 190 S HA -0.015 4.450 4.470 -0.007 0.000 0.225 190 S C 1.901 176.452 174.600 -0.081 0.000 1.024 190 S CA 0.612 58.770 58.200 -0.069 0.000 0.951 190 S CB -0.211 62.957 63.200 -0.053 0.000 0.796 190 S HN 1.025 nan 8.310 nan 0.000 0.498 191 S N 1.915 117.566 115.700 -0.082 0.000 2.554 191 S HA -0.014 4.451 4.470 -0.007 0.000 0.290 191 S C 0.813 175.330 174.600 -0.137 0.000 1.309 191 S CA -0.150 57.994 58.200 -0.093 0.000 1.047 191 S CB 0.390 63.539 63.200 -0.084 0.000 0.828 191 S HN 0.410 nan 8.310 nan 0.000 0.509 192 E N 2.097 122.228 120.200 -0.115 0.000 2.153 192 E HA -0.113 4.233 4.350 -0.007 0.000 0.194 192 E C 2.188 178.684 176.600 -0.174 0.000 0.988 192 E CA 1.249 57.576 56.400 -0.122 0.000 0.811 192 E CB -0.243 29.407 29.700 -0.084 0.000 0.746 192 E HN 0.777 nan 8.360 nan 0.000 0.466 193 S N 0.598 116.179 115.700 -0.199 0.000 2.368 193 S HA -0.266 4.200 4.470 -0.007 0.000 0.226 193 S C 2.039 176.321 174.600 -0.531 0.000 1.044 193 S CA 1.427 59.454 58.200 -0.289 0.000 1.062 193 S CB -0.223 62.826 63.200 -0.252 0.000 0.931 193 S HN 0.426 nan 8.310 nan 0.000 0.440 194 A N 1.242 123.658 122.820 -0.673 0.000 1.840 194 A HA -0.088 4.228 4.320 -0.007 0.000 0.214 194 A C 2.107 179.424 177.584 -0.445 0.000 1.198 194 A CA 1.153 52.637 52.037 -0.922 0.000 0.608 194 A CB -0.748 17.884 19.000 -0.615 0.000 0.839 194 A HN 0.376 nan 8.150 nan 0.000 0.443 195 Q N -0.025 119.609 119.800 -0.277 0.000 2.173 195 Q HA -0.263 4.073 4.340 -0.007 0.000 0.208 195 Q C 1.991 177.891 176.000 -0.168 0.000 0.989 195 Q CA 2.159 57.854 55.803 -0.179 0.000 0.872 195 Q CB -0.456 28.203 28.738 -0.133 0.000 0.909 195 Q HN 0.820 nan 8.270 nan 0.000 0.420 196 K N 0.097 120.383 120.400 -0.189 0.000 2.002 196 K HA -0.096 4.220 4.320 -0.007 0.000 0.209 196 K C 2.050 178.567 176.600 -0.137 0.000 1.048 196 K CA 1.291 57.491 56.287 -0.144 0.000 0.930 196 K CB -0.139 32.282 32.500 -0.133 0.000 0.714 196 K HN 0.125 nan 8.250 nan 0.000 0.438 197 A N 1.457 124.166 122.820 -0.184 0.000 1.902 197 A HA -0.152 4.163 4.320 -0.007 0.000 0.217 197 A C 2.063 179.568 177.584 -0.131 0.000 1.181 197 A CA 1.416 53.383 52.037 -0.117 0.000 0.623 197 A CB -0.741 18.225 19.000 -0.057 0.000 0.818 197 A HN 0.420 nan 8.150 nan 0.000 0.443 198 L N 0.076 121.205 121.223 -0.156 0.000 1.963 198 L HA -0.262 4.074 4.340 -0.007 0.000 0.220 198 L C 2.277 179.063 176.870 -0.140 0.000 1.076 198 L CA 2.712 57.459 54.840 -0.155 0.000 0.772 198 L CB -0.691 41.287 42.059 -0.134 0.000 0.892 198 L HN 0.408 nan 8.230 nan 0.000 0.435 199 K N -0.629 119.708 120.400 -0.104 0.000 2.026 199 K HA -0.125 4.190 4.320 -0.007 0.000 0.208 199 K C 2.132 178.697 176.600 -0.059 0.000 1.048 199 K CA 1.814 58.058 56.287 -0.071 0.000 0.929 199 K CB -0.354 32.111 32.500 -0.058 0.000 0.713 199 K HN 0.354 nan 8.250 nan 0.000 0.439 200 I N 1.180 121.714 120.570 -0.061 0.000 2.236 200 I HA -0.383 3.782 4.170 -0.007 0.000 0.249 200 I C 2.371 178.472 176.117 -0.026 0.000 1.102 200 I CA 1.484 62.765 61.300 -0.032 0.000 1.365 200 I CB -0.306 37.678 38.000 -0.026 0.000 1.051 200 I HN 0.304 nan 8.210 nan 0.000 0.420 201 M N -0.762 118.766 119.600 -0.120 0.000 2.132 201 M HA -0.195 4.281 4.480 -0.007 0.000 0.263 201 M C 2.304 178.580 176.300 -0.040 0.000 1.065 201 M CA 1.513 56.670 55.300 -0.238 0.000 1.122 201 M CB -0.617 31.542 32.600 -0.736 0.000 1.365 201 M HN 0.252 nan 8.290 nan 0.000 0.411 202 Q N 0.731 120.510 119.800 -0.035 0.000 2.079 202 Q HA -0.165 4.171 4.340 -0.007 0.000 0.200 202 Q C 1.928 177.966 176.000 0.064 0.000 0.974 202 Q CA 1.552 57.389 55.803 0.056 0.000 0.840 202 Q CB -0.428 28.328 28.738 0.029 0.000 0.898 202 Q HN 0.621 nan 8.270 nan 0.000 0.430 203 Q N -0.282 119.542 119.800 0.040 0.000 2.173 203 Q HA -0.144 4.192 4.340 -0.007 0.000 0.208 203 Q C 1.824 177.860 176.000 0.059 0.000 0.989 203 Q CA 1.438 57.264 55.803 0.038 0.000 0.872 203 Q CB -0.102 28.654 28.738 0.029 0.000 0.909 203 Q HN 0.370 nan 8.270 nan 0.000 0.420 204 M N -0.680 118.984 119.600 0.107 0.000 2.556 204 M HA 0.067 4.543 4.480 -0.007 0.000 0.245 204 M C 0.518 176.882 176.300 0.107 0.000 1.128 204 M CA -0.085 55.292 55.300 0.128 0.000 1.069 204 M CB 0.690 33.414 32.600 0.207 0.000 1.469 204 M HN -0.097 nan 8.290 nan 0.000 0.494 205 S N 0.322 116.083 115.700 0.101 0.000 2.585 205 S HA 0.108 4.574 4.470 -0.007 0.000 0.277 205 S C 0.433 174.932 174.600 -0.168 0.000 1.241 205 S CA -0.636 57.535 58.200 -0.048 0.000 1.041 205 S CB 0.836 64.059 63.200 0.038 0.000 0.987 205 S HN 0.157 nan 8.310 nan 0.000 0.512 206 D N 1.959 122.170 120.400 -0.314 0.000 2.352 206 D HA 0.144 4.780 4.640 -0.007 0.000 0.232 206 D C -0.245 176.050 176.300 -0.009 0.000 1.055 206 D CA 0.744 54.688 54.000 -0.093 0.000 0.891 206 D CB -0.136 40.724 40.800 0.100 0.000 0.897 206 D HN 0.743 nan 8.370 nan 0.000 0.529 207 H N -2.832 116.200 119.070 -0.064 0.000 3.068 207 H HA 0.332 4.884 4.556 -0.007 0.000 0.342 207 H C -0.492 174.710 175.328 -0.210 0.000 1.284 207 H CA -1.161 54.793 56.048 -0.156 0.000 1.181 207 H CB 1.149 30.768 29.762 -0.238 0.000 1.898 207 H HN -0.244 nan 8.280 nan 0.000 0.540 208 R N 2.086 122.534 120.500 -0.086 0.000 2.308 208 R HA 0.284 4.620 4.340 -0.007 0.000 0.305 208 R C -1.374 174.821 176.300 -0.174 0.000 1.053 208 R CA -0.452 55.600 56.100 -0.080 0.000 0.957 208 R CB 0.426 30.707 30.300 -0.031 0.000 1.022 208 R HN 0.706 nan 8.270 nan 0.000 0.461 209 Y N 1.843 122.145 120.300 0.003 0.000 2.352 209 Y HA 0.184 4.729 4.550 -0.008 0.000 0.326 209 Y C 0.552 176.423 175.900 -0.048 0.000 1.166 209 Y CA -0.287 57.798 58.100 -0.024 0.000 1.182 209 Y CB 1.272 39.708 38.460 -0.039 0.000 1.216 209 Y HN 0.545 nan 8.280 nan 0.000 0.474 210 D N 2.030 122.489 120.400 0.097 0.000 2.344 210 D HA 0.184 4.819 4.640 -0.007 0.000 0.244 210 D C -0.604 175.704 176.300 0.013 0.000 1.134 210 D CA -0.255 53.761 54.000 0.025 0.000 0.930 210 D CB 1.236 42.030 40.800 -0.011 0.000 1.175 210 D HN 0.522 nan 8.370 nan 0.000 0.437 211 K N 0.290 120.675 120.400 -0.024 0.000 2.443 211 K HA 0.498 4.814 4.320 -0.007 0.000 0.252 211 K C -1.427 175.128 176.600 -0.075 0.000 0.933 211 K CA -0.919 55.338 56.287 -0.050 0.000 0.792 211 K CB 1.527 33.997 32.500 -0.050 0.000 1.185 211 K HN 0.098 nan 8.250 nan 0.000 0.425 212 L N 2.945 124.111 121.223 -0.095 0.000 2.262 212 L HA 0.356 4.692 4.340 -0.007 0.000 0.288 212 L C -0.980 175.804 176.870 -0.144 0.000 1.035 212 L CA 0.351 55.110 54.840 -0.135 0.000 0.820 212 L CB 1.368 43.329 42.059 -0.163 0.000 1.204 212 L HN 0.829 nan 8.230 nan 0.000 0.424 213 T N 4.813 119.281 114.554 -0.143 0.000 2.837 213 T HA 0.669 5.015 4.350 -0.007 0.000 0.285 213 T C -0.460 174.141 174.700 -0.167 0.000 0.984 213 T CA -0.388 61.635 62.100 -0.128 0.000 1.049 213 T CB 1.284 70.094 68.868 -0.097 0.000 0.947 213 T HN 0.499 nan 8.240 nan 0.000 0.472 214 V N 1.661 121.487 119.914 -0.145 0.000 2.925 214 V HA 0.562 4.678 4.120 -0.007 0.000 0.311 214 V C -2.217 173.825 176.094 -0.086 0.000 1.104 214 V CA -2.411 59.799 62.300 -0.149 0.000 0.954 214 V CB 2.005 33.704 31.823 -0.205 0.000 1.022 214 V HN 0.456 nan 8.190 nan 0.000 0.427 215 P HA -0.063 nan 4.420 nan 0.000 0.218 215 P C -0.102 177.185 177.300 -0.022 0.000 1.148 215 P CA 1.247 64.330 63.100 -0.028 0.000 0.822 215 P CB 0.129 31.829 31.700 0.000 0.000 0.784 216 D N 0.390 120.762 120.400 -0.047 0.000 2.414 216 D HA 0.074 4.710 4.640 -0.007 0.000 0.232 216 D C 0.384 176.599 176.300 -0.142 0.000 1.070 216 D CA -0.463 53.474 54.000 -0.105 0.000 0.839 216 D CB 1.516 42.169 40.800 -0.245 0.000 1.079 216 D HN -0.178 nan 8.370 nan 0.000 0.521 217 D N 1.607 121.964 120.400 -0.072 0.000 2.157 217 D HA -0.178 4.457 4.640 -0.007 0.000 0.191 217 D C 1.973 178.250 176.300 -0.038 0.000 1.004 217 D CA 1.077 55.074 54.000 -0.004 0.000 0.854 217 D CB 0.129 40.964 40.800 0.059 0.000 0.936 217 D HN 0.486 nan 8.370 nan 0.000 0.446 218 I N 0.468 120.951 120.570 -0.146 0.000 2.264 218 I HA -0.256 3.910 4.170 -0.007 0.000 0.248 218 I C 2.104 178.100 176.117 -0.202 0.000 1.111 218 I CA 1.108 62.300 61.300 -0.179 0.000 1.382 218 I CB -0.154 37.713 38.000 -0.222 0.000 1.060 218 I HN -0.040 nan 8.210 nan 0.000 0.418 219 A N 0.288 122.907 122.820 -0.335 0.000 2.239 219 A HA 0.201 4.517 4.320 -0.007 0.000 0.209 219 A C 2.173 179.823 177.584 0.111 0.000 1.171 219 A CA 1.056 53.016 52.037 -0.128 0.000 0.768 219 A CB -0.520 18.387 19.000 -0.155 0.000 0.790 219 A HN 0.411 nan 8.150 nan 0.000 0.478 220 A N -0.342 122.512 122.820 0.056 0.000 2.251 220 A HA 0.086 4.402 4.320 -0.007 0.000 0.209 220 A C 0.963 178.614 177.584 0.111 0.000 1.187 220 A CA -0.126 51.980 52.037 0.114 0.000 0.823 220 A CB -0.260 18.777 19.000 0.062 0.000 0.846 220 A HN 0.444 nan 8.150 nan 0.000 0.486 221 N N 1.171 119.909 118.700 0.064 0.000 2.415 221 N HA 0.318 5.054 4.740 -0.007 0.000 0.246 221 N C -0.545 175.010 175.510 0.076 0.000 1.078 221 N CA 0.381 53.460 53.050 0.048 0.000 0.942 221 N CB 0.621 39.107 38.487 -0.003 0.000 1.140 221 N HN 0.551 nan 8.380 nan 0.000 0.501 222 C N 2.323 121.679 119.300 0.094 0.000 3.285 222 C HA 0.681 5.137 4.460 -0.007 0.000 0.320 222 C C -0.357 174.698 174.990 0.108 0.000 1.411 222 C CA -1.092 57.970 59.018 0.074 0.000 1.429 222 C CB 0.354 28.101 27.740 0.012 0.000 1.812 222 C HN 0.535 nan 8.230 nan 0.000 0.454 223 I N 1.614 122.241 120.570 0.096 0.000 2.355 223 I HA 0.351 4.516 4.170 -0.007 0.000 0.288 223 I C -0.866 175.340 176.117 0.148 0.000 0.999 223 I CA -0.249 61.117 61.300 0.111 0.000 1.163 223 I CB 0.946 38.976 38.000 0.050 0.000 1.316 223 I HN 0.749 nan 8.210 nan 0.000 0.454 224 Y N 7.717 128.083 120.300 0.110 0.000 2.334 224 Y HA 0.789 5.336 4.550 -0.005 0.000 0.328 224 Y C -1.263 174.698 175.900 0.102 0.000 1.130 224 Y CA -0.542 57.648 58.100 0.149 0.000 1.163 224 Y CB 1.050 39.653 38.460 0.239 0.000 1.207 224 Y HN 0.428 nan 8.280 nan 0.000 0.471 225 L N 5.081 125.679 121.223 -1.041 0.000 2.466 225 L HA 0.350 4.686 4.340 -0.007 0.000 0.258 225 L C -1.177 175.201 176.870 -0.820 0.000 0.973 225 L CA -0.901 53.526 54.840 -0.689 0.000 0.826 225 L CB 2.148 44.012 42.059 -0.325 0.000 1.372 225 L HN 0.627 nan 8.230 nan 0.000 0.409 226 N N 3.112 121.580 118.700 -0.386 0.000 2.621 226 N HA 0.361 5.097 4.740 -0.007 0.000 0.237 226 N C -1.238 174.214 175.510 -0.098 0.000 0.997 226 N CA -0.360 52.609 53.050 -0.136 0.000 0.918 226 N CB 0.856 39.386 38.487 0.071 0.000 1.122 226 N HN 0.391 nan 8.380 nan 0.000 0.510 227 I N 3.692 124.202 120.570 -0.099 0.000 2.396 227 I HA 0.340 4.506 4.170 -0.007 0.000 0.292 227 I C -1.950 174.134 176.117 -0.054 0.000 0.999 227 I CA -2.256 58.997 61.300 -0.079 0.000 1.310 227 I CB 1.262 39.212 38.000 -0.083 0.000 1.404 227 I HN 0.212 nan 8.210 nan 0.000 0.496 228 P HA 0.055 nan 4.420 nan 0.000 0.262 228 P C 0.150 177.429 177.300 -0.035 0.000 1.199 228 P CA 0.392 63.471 63.100 -0.035 0.000 0.763 228 P CB 0.127 31.808 31.700 -0.032 0.000 0.790 229 N N 1.682 120.363 118.700 -0.032 0.000 2.714 229 N HA -0.214 4.522 4.740 -0.007 0.000 0.250 229 N C 0.669 176.158 175.510 -0.034 0.000 1.117 229 N CA 0.677 53.709 53.050 -0.031 0.000 0.719 229 N CB -0.258 38.214 38.487 -0.026 0.000 1.081 229 N HN 0.493 nan 8.380 nan 0.000 0.557 230 K N -0.681 119.695 120.400 -0.041 0.000 2.485 230 K HA 0.231 4.546 4.320 -0.007 0.000 0.200 230 K C 1.323 177.892 176.600 -0.050 0.000 1.352 230 K CA 1.290 57.553 56.287 -0.040 0.000 0.953 230 K CB 0.642 33.117 32.500 -0.041 0.000 1.387 230 K HN 0.369 nan 8.250 nan 0.000 0.512 231 G N 1.447 110.208 108.800 -0.064 0.000 2.601 231 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.224 231 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.224 231 G C -0.884 173.985 174.900 -0.051 0.000 1.171 231 G CA -0.382 44.655 45.100 -0.105 0.000 1.009 231 G HN 0.235 nan 8.290 nan 0.000 0.589 232 H N 0.242 119.259 119.070 -0.089 0.000 2.848 232 H HA 0.577 5.129 4.556 -0.007 0.000 0.317 232 H C 0.116 175.369 175.328 -0.124 0.000 1.046 232 H CA 0.337 56.299 56.048 -0.144 0.000 1.470 232 H CB 0.959 30.399 29.762 -0.536 0.000 1.483 232 H HN 0.488 nan 8.280 nan 0.000 0.548 233 V N 5.339 125.232 119.914 -0.034 0.000 2.638 233 V HA 0.224 4.340 4.120 -0.007 0.000 0.306 233 V C -0.722 175.415 176.094 0.072 0.000 1.052 233 V CA -0.742 61.562 62.300 0.007 0.000 0.885 233 V CB 2.619 34.391 31.823 -0.085 0.000 0.999 233 V HN 0.419 nan 8.190 nan 0.000 0.424 234 L N 6.019 127.355 121.223 0.188 0.000 2.404 234 L HA 0.618 4.953 4.340 -0.007 0.000 0.272 234 L C -0.739 176.199 176.870 0.113 0.000 0.980 234 L CA -0.054 54.900 54.840 0.189 0.000 0.836 234 L CB 1.732 43.936 42.059 0.241 0.000 1.238 234 L HN 0.527 nan 8.230 nan 0.000 0.408 235 L N 4.601 125.852 121.223 0.045 0.000 2.292 235 L HA 0.617 4.953 4.340 -0.007 0.000 0.284 235 L C -0.539 176.327 176.870 -0.008 0.000 1.065 235 L CA -0.720 54.118 54.840 -0.003 0.000 0.806 235 L CB 0.813 42.838 42.059 -0.056 0.000 1.175 235 L HN 0.777 nan 8.230 nan 0.000 0.431 236 H N 0.291 119.263 119.070 -0.163 0.000 2.985 236 H HA 0.615 5.166 4.556 -0.008 0.000 0.360 236 H C -0.833 174.433 175.328 -0.102 0.000 1.221 236 H CA -1.280 54.600 56.048 -0.281 0.000 1.121 236 H CB 1.016 30.342 29.762 -0.727 0.000 1.854 236 H HN 0.317 nan 8.280 nan 0.000 0.551 237 R N 0.739 121.228 120.500 -0.018 0.000 2.694 237 R HA 0.189 4.525 4.340 -0.007 0.000 0.268 237 R C 0.115 176.450 176.300 0.057 0.000 1.061 237 R CA 0.236 56.373 56.100 0.060 0.000 1.133 237 R CB 0.321 30.770 30.300 0.248 0.000 1.020 237 R HN 0.952 nan 8.270 nan 0.000 0.475 238 T N -1.361 113.217 114.554 0.040 0.000 2.868 238 T HA 0.171 4.516 4.350 -0.007 0.000 0.292 238 T C -1.727 173.049 174.700 0.127 0.000 1.028 238 T CA -1.556 60.563 62.100 0.033 0.000 1.059 238 T CB 0.977 69.846 68.868 0.002 0.000 0.991 238 T HN 0.222 nan 8.240 nan 0.000 0.531 239 P HA -0.035 nan 4.420 nan 0.000 0.221 239 P C 0.974 178.312 177.300 0.063 0.000 1.145 239 P CA 0.880 64.052 63.100 0.121 0.000 0.795 239 P CB 0.089 31.852 31.700 0.104 0.000 0.775 240 E N 0.175 120.393 120.200 0.030 0.000 2.008 240 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 240 E C 1.986 178.542 176.600 -0.072 0.000 0.986 240 E CA 1.231 57.622 56.400 -0.014 0.000 0.807 240 E CB -0.853 28.836 29.700 -0.018 0.000 0.766 240 E HN 0.347 nan 8.360 nan 0.000 0.450 241 E N -0.657 119.483 120.200 -0.100 0.000 2.085 241 E HA -0.153 4.193 4.350 -0.007 0.000 0.194 241 E C -0.042 176.186 176.600 -0.619 0.000 0.994 241 E CA 1.082 57.285 56.400 -0.330 0.000 0.801 241 E CB 0.006 29.589 29.700 -0.195 0.000 0.743 241 E HN 0.313 nan 8.360 nan 0.000 0.453 242 Y N -0.969 119.373 120.300 0.070 0.000 2.520 242 Y HA 0.152 4.698 4.550 -0.007 0.000 0.339 242 Y C -1.986 173.972 175.900 0.095 0.000 1.113 242 Y CA -1.607 56.542 58.100 0.082 0.000 1.255 242 Y CB 1.478 39.999 38.460 0.102 0.000 1.099 242 Y HN 0.002 nan 8.280 nan 0.000 0.628 243 P HA -0.177 nan 4.420 nan 0.000 0.217 243 P C 0.812 178.183 177.300 0.119 0.000 1.150 243 P CA 1.656 64.829 63.100 0.122 0.000 0.832 243 P CB 0.616 32.358 31.700 0.070 0.000 0.787 244 E N -0.330 119.940 120.200 0.116 0.000 2.285 244 E HA 0.010 4.356 4.350 -0.007 0.000 0.194 244 E C 2.062 178.698 176.600 0.061 0.000 0.997 244 E CA 0.627 57.072 56.400 0.075 0.000 0.845 244 E CB -0.467 29.269 29.700 0.060 0.000 0.782 244 E HN 0.269 nan 8.360 nan 0.000 0.491 245 S N 0.791 116.558 115.700 0.113 0.000 2.439 245 S HA 0.084 4.550 4.470 -0.007 0.000 0.224 245 S C 2.033 176.725 174.600 0.153 0.000 1.029 245 S CA 0.584 58.831 58.200 0.078 0.000 0.946 245 S CB 0.167 63.451 63.200 0.140 0.000 0.797 245 S HN 0.351 nan 8.310 nan 0.000 0.504 246 A N 2.096 125.064 122.820 0.247 0.000 1.930 246 A HA -0.080 4.236 4.320 -0.007 0.000 0.217 246 A C 1.966 179.636 177.584 0.144 0.000 1.175 246 A CA 1.319 53.528 52.037 0.287 0.000 0.627 246 A CB -0.375 18.791 19.000 0.277 0.000 0.815 246 A HN 0.407 nan 8.150 nan 0.000 0.443 247 K N -0.509 119.942 120.400 0.085 0.000 2.147 247 K HA -0.061 4.255 4.320 -0.007 0.000 0.205 247 K C 1.770 178.358 176.600 -0.019 0.000 1.049 247 K CA 1.330 57.637 56.287 0.034 0.000 0.936 247 K CB -0.250 32.266 32.500 0.026 0.000 0.722 247 K HN 0.313 nan 8.250 nan 0.000 0.446 248 V N 0.220 120.086 119.914 -0.080 0.000 2.379 248 V HA -0.208 3.908 4.120 -0.007 0.000 0.245 248 V C 1.677 177.632 176.094 -0.232 0.000 1.044 248 V CA 1.483 63.672 62.300 -0.186 0.000 1.036 248 V CB -0.447 31.199 31.823 -0.296 0.000 0.664 248 V HN 0.264 nan 8.190 nan 0.000 0.453 249 Y N 0.505 120.720 120.300 -0.142 0.000 2.293 249 Y HA -0.184 4.362 4.550 -0.006 0.000 0.291 249 Y C 2.517 178.295 175.900 -0.202 0.000 1.137 249 Y CA 1.405 59.361 58.100 -0.240 0.000 1.202 249 Y CB -0.106 38.081 38.460 -0.456 0.000 0.990 249 Y HN 0.308 nan 8.280 nan 0.000 0.537 250 E N 0.214 120.418 120.200 0.006 0.000 2.333 250 E HA -0.181 4.165 4.350 -0.007 0.000 0.198 250 E C 1.616 178.221 176.600 0.009 0.000 1.007 250 E CA 0.855 57.263 56.400 0.013 0.000 0.845 250 E CB -0.027 29.692 29.700 0.031 0.000 0.766 250 E HN 0.492 nan 8.360 nan 0.000 0.507 251 K N 0.195 120.586 120.400 -0.015 0.000 2.365 251 K HA 0.037 4.353 4.320 -0.007 0.000 0.197 251 K C 0.300 176.900 176.600 -0.001 0.000 1.042 251 K CA 0.177 56.457 56.287 -0.012 0.000 0.987 251 K CB 0.173 32.652 32.500 -0.035 0.000 0.779 251 K HN 0.078 nan 8.250 nan 0.000 0.484 252 L N 2.940 124.153 121.223 -0.017 0.000 2.505 252 L HA 0.015 4.351 4.340 -0.007 0.000 0.279 252 L C 0.812 177.755 176.870 0.121 0.000 1.211 252 L CA -0.025 54.818 54.840 0.005 0.000 1.059 252 L CB 0.055 41.991 42.059 -0.204 0.000 1.340 252 L HN -0.015 nan 8.230 nan 0.000 0.447 253 K N 0.642 121.119 120.400 0.128 0.000 2.404 253 K HA 0.064 4.380 4.320 -0.007 0.000 0.194 253 K C 0.241 176.934 176.600 0.156 0.000 1.023 253 K CA 0.205 56.566 56.287 0.123 0.000 1.094 253 K CB 0.419 32.966 32.500 0.078 0.000 0.841 253 K HN 0.438 nan 8.250 nan 0.000 0.523 254 D N 0.235 120.783 120.400 0.248 0.000 2.369 254 D HA 0.031 4.667 4.640 -0.007 0.000 0.211 254 D C -0.354 176.079 176.300 0.222 0.000 1.077 254 D CA 0.236 54.364 54.000 0.214 0.000 0.842 254 D CB 0.251 41.190 40.800 0.231 0.000 0.947 254 D HN 0.178 nan 8.370 nan 0.000 0.509 255 H N 0.147 119.325 119.070 0.180 0.000 2.459 255 H HA 0.294 4.847 4.556 -0.005 0.000 0.332 255 H C 0.050 175.456 175.328 0.129 0.000 1.094 255 H CA -0.482 55.688 56.048 0.202 0.000 1.224 255 H CB 1.419 31.293 29.762 0.188 0.000 1.449 255 H HN -0.117 nan 8.280 nan 0.000 0.484 256 M N 4.915 124.630 119.600 0.191 0.000 2.429 256 M HA 0.160 4.636 4.480 -0.007 0.000 0.334 256 M C -1.282 175.110 176.300 0.153 0.000 1.560 256 M CA -0.100 55.277 55.300 0.129 0.000 1.291 256 M CB -0.322 32.318 32.600 0.067 0.000 1.754 256 M HN 0.449 nan 8.290 nan 0.000 0.456 257 L N 7.309 128.627 121.223 0.157 0.000 2.278 257 L HA 0.386 4.722 4.340 -0.007 0.000 0.287 257 L C -0.565 176.415 176.870 0.182 0.000 1.072 257 L CA -0.195 54.758 54.840 0.188 0.000 0.819 257 L CB 0.532 42.684 42.059 0.155 0.000 1.176 257 L HN 0.682 nan 8.230 nan 0.000 0.435 258 I N 5.573 126.241 120.570 0.163 0.000 2.428 258 I HA 0.286 4.451 4.170 -0.007 0.000 0.279 258 I C -2.178 173.852 176.117 -0.145 0.000 1.040 258 I CA -2.037 59.282 61.300 0.032 0.000 1.171 258 I CB 1.279 39.271 38.000 -0.013 0.000 1.312 258 I HN 0.322 nan 8.210 nan 0.000 0.470 259 P HA 0.069 nan 4.420 nan 0.000 0.267 259 P C -0.476 176.661 177.300 -0.272 0.000 1.209 259 P CA 0.055 62.823 63.100 -0.553 0.000 0.763 259 P CB 1.298 32.839 31.700 -0.266 0.000 0.816 260 V N 3.831 123.592 119.914 -0.255 0.000 2.380 260 V HA 0.142 4.258 4.120 -0.007 0.000 0.286 260 V C 0.540 176.626 176.094 -0.014 0.000 1.015 260 V CA -0.382 61.874 62.300 -0.074 0.000 0.834 260 V CB 1.471 33.291 31.823 -0.004 0.000 1.009 260 V HN 0.471 nan 8.190 nan 0.000 0.428 261 S N 4.345 120.049 115.700 0.007 0.000 2.579 261 S HA 0.417 4.883 4.470 -0.007 0.000 0.275 261 S C 0.362 174.998 174.600 0.059 0.000 1.345 261 S CA -0.047 58.171 58.200 0.030 0.000 1.031 261 S CB 0.691 63.903 63.200 0.019 0.000 0.892 261 S HN 0.754 nan 8.310 nan 0.000 0.529 262 M N 2.175 121.813 119.600 0.064 0.000 4.202 262 M HA 0.142 4.618 4.480 -0.007 0.000 0.547 262 M C 1.083 177.424 176.300 0.069 0.000 1.902 262 M CA -0.059 55.282 55.300 0.068 0.000 0.619 262 M CB -0.642 32.003 32.600 0.074 0.000 1.492 262 M HN 0.600 nan 8.290 nan 0.000 0.589 263 S N -0.645 115.087 115.700 0.053 0.000 2.353 263 S HA -0.121 4.345 4.470 -0.007 0.000 0.222 263 S C 1.518 176.143 174.600 0.042 0.000 1.035 263 S CA 1.449 59.674 58.200 0.041 0.000 1.025 263 S CB -0.375 62.829 63.200 0.006 0.000 0.902 263 S HN 0.530 nan 8.310 nan 0.000 0.440 264 E N 2.039 122.261 120.200 0.037 0.000 2.033 264 E HA -0.099 4.247 4.350 -0.007 0.000 0.199 264 E C 2.258 178.895 176.600 0.061 0.000 1.011 264 E CA 1.350 57.773 56.400 0.039 0.000 0.815 264 E CB -0.817 28.900 29.700 0.029 0.000 0.755 264 E HN 0.542 nan 8.360 nan 0.000 0.451 265 L N 0.742 122.014 121.223 0.083 0.000 2.131 265 L HA -0.180 4.156 4.340 -0.007 0.000 0.210 265 L C 2.658 179.602 176.870 0.124 0.000 1.092 265 L CA 1.466 56.401 54.840 0.158 0.000 0.759 265 L CB -0.647 41.546 42.059 0.224 0.000 0.903 265 L HN 0.262 nan 8.230 nan 0.000 0.435 266 E N 1.277 121.521 120.200 0.073 0.000 2.130 266 E HA -0.289 4.056 4.350 -0.007 0.000 0.196 266 E C 2.015 178.637 176.600 0.037 0.000 0.998 266 E CA 1.556 57.982 56.400 0.043 0.000 0.806 266 E CB -0.016 29.733 29.700 0.081 0.000 0.738 266 E HN 0.390 nan 8.360 nan 0.000 0.459 267 K N 0.105 120.535 120.400 0.049 0.000 2.089 267 K HA -0.162 4.154 4.320 -0.007 0.000 0.210 267 K C 1.835 178.458 176.600 0.038 0.000 1.048 267 K CA 1.845 58.157 56.287 0.041 0.000 0.926 267 K CB -0.192 32.331 32.500 0.039 0.000 0.714 267 K HN 0.310 nan 8.250 nan 0.000 0.448 268 V N -1.652 118.296 119.914 0.057 0.000 3.110 268 V HA 0.147 4.263 4.120 -0.007 0.000 0.368 268 V C -0.850 175.218 176.094 -0.043 0.000 1.332 268 V CA -0.296 62.038 62.300 0.056 0.000 1.287 268 V CB -0.501 31.407 31.823 0.142 0.000 1.277 268 V HN 0.252 nan 8.190 nan 0.000 0.502 269 D N -0.132 120.218 120.400 -0.082 0.000 2.907 269 D HA -0.126 4.510 4.640 -0.007 0.000 0.226 269 D C 0.681 176.742 176.300 -0.400 0.000 1.141 269 D CA 1.471 55.362 54.000 -0.181 0.000 0.779 269 D CB -1.400 39.303 40.800 -0.161 0.000 1.095 269 D HN 0.890 nan 8.370 nan 0.000 0.430 270 G N 0.067 108.642 108.800 -0.376 0.000 2.319 270 G HA2 0.590 4.546 3.960 -0.007 0.000 0.308 270 G HA3 0.590 4.546 3.960 -0.007 0.000 0.308 270 G C 0.372 175.168 174.900 -0.174 0.000 1.117 270 G CA -0.499 44.276 45.100 -0.542 0.000 0.903 270 G HN 0.130 nan 8.290 nan 0.000 0.436 271 L N 1.345 122.458 121.223 -0.183 0.000 2.491 271 L HA 0.453 4.789 4.340 -0.007 0.000 0.264 271 L C 1.615 178.479 176.870 -0.011 0.000 1.053 271 L CA -1.060 53.740 54.840 -0.067 0.000 0.858 271 L CB 1.109 43.115 42.059 -0.087 0.000 1.519 271 L HN 0.409 nan 8.230 nan 0.000 0.508 272 L N -0.389 120.861 121.223 0.045 0.000 2.027 272 L HA -0.148 4.188 4.340 -0.007 0.000 0.206 272 L C 2.638 179.617 176.870 0.181 0.000 1.074 272 L CA 1.823 56.747 54.840 0.141 0.000 0.745 272 L CB -0.663 41.496 42.059 0.167 0.000 0.898 272 L HN 0.942 nan 8.230 nan 0.000 0.433 273 T N -2.963 111.660 114.554 0.114 0.000 2.881 273 T HA -0.193 4.153 4.350 -0.007 0.000 0.270 273 T C 1.845 176.611 174.700 0.110 0.000 1.068 273 T CA 1.335 63.507 62.100 0.119 0.000 1.131 273 T CB -1.028 67.885 68.868 0.075 0.000 0.871 273 T HN 0.422 nan 8.240 nan 0.000 0.479 274 C N 0.630 119.964 119.300 0.056 0.000 2.432 274 C HA 0.133 4.589 4.460 -0.007 0.000 0.282 274 C C 2.706 177.804 174.990 0.180 0.000 1.388 274 C CA -0.508 58.551 59.018 0.068 0.000 1.777 274 C CB -1.763 25.943 27.740 -0.057 0.000 1.882 274 C HN 0.647 nan 8.230 nan 0.000 0.520 275 C N 1.944 121.331 119.300 0.145 0.000 2.625 275 C HA 0.311 4.767 4.460 -0.007 0.000 0.285 275 C C 1.161 176.303 174.990 0.254 0.000 1.279 275 C CA 0.083 59.156 59.018 0.092 0.000 1.698 275 C CB -2.379 25.149 27.740 -0.354 0.000 1.821 275 C HN 0.802 nan 8.230 nan 0.000 0.600 276 S N -1.342 114.516 115.700 0.264 0.000 2.565 276 S HA 0.700 5.166 4.470 -0.007 0.000 0.269 276 S C -1.393 173.291 174.600 0.141 0.000 1.153 276 S CA -0.541 57.795 58.200 0.226 0.000 0.835 276 S CB 1.367 64.720 63.200 0.256 0.000 1.122 276 S HN -0.098 nan 8.310 nan 0.000 0.462 277 V N 2.286 122.261 119.914 0.103 0.000 2.448 277 V HA 0.492 4.608 4.120 -0.007 0.000 0.295 277 V C -0.533 175.591 176.094 0.049 0.000 1.025 277 V CA -0.646 61.696 62.300 0.069 0.000 0.859 277 V CB 1.252 33.112 31.823 0.060 0.000 0.988 277 V HN 0.848 nan 8.190 nan 0.000 0.431 278 L N 5.925 127.164 121.223 0.026 0.000 2.325 278 L HA 0.667 5.003 4.340 -0.007 0.000 0.279 278 L C -0.764 176.100 176.870 -0.009 0.000 1.054 278 L CA -0.500 54.343 54.840 0.004 0.000 0.804 278 L CB 1.665 43.710 42.059 -0.022 0.000 1.200 278 L HN 0.497 nan 8.230 nan 0.000 0.436 279 I N 2.259 122.837 120.570 0.013 0.000 2.500 279 I HA 0.227 4.392 4.170 -0.007 0.000 0.286 279 I C -0.617 175.524 176.117 0.040 0.000 1.063 279 I CA -0.406 60.901 61.300 0.011 0.000 1.062 279 I CB 1.948 39.953 38.000 0.007 0.000 1.223 279 I HN 0.448 nan 8.210 nan 0.000 0.435 280 N N 6.134 124.835 118.700 0.001 0.000 2.414 280 N HA 0.326 5.062 4.740 -0.007 0.000 0.256 280 N C -1.016 174.512 175.510 0.031 0.000 1.029 280 N CA -0.077 52.984 53.050 0.019 0.000 0.948 280 N CB 0.963 39.445 38.487 -0.009 0.000 1.102 280 N HN 0.500 nan 8.380 nan 0.000 0.496 281 K N 1.989 122.434 120.400 0.074 0.000 2.316 281 K HA 0.265 4.581 4.320 -0.007 0.000 0.251 281 K C -0.049 176.587 176.600 0.059 0.000 0.934 281 K CA -0.913 55.408 56.287 0.056 0.000 0.802 281 K CB 1.558 34.094 32.500 0.059 0.000 1.171 281 K HN 0.598 nan 8.250 nan 0.000 0.426 282 K N 0.000 120.423 120.400 0.038 0.000 2.780 282 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 282 K CA 0.000 56.307 56.287 0.033 0.000 0.838 282 K CB 0.000 32.515 32.500 0.026 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543