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 3hgt_1_A DATA FIRST_RESID 27 DATA SEQUENCE TSGDYWLPTT MSLYQKELTD QIVSLHYSDI LRYFETSHYK EDVILESMKT DATA SEQUENCE MCLNGSLVAT HPYLLIDHYM PKSLITRDVP AHLAENSGKF SVLRDLINLV DATA SEQUENCE QEYETETAIV CRPGRTMDLL EALLLGNKVH IKRYDGHSIX XXXXXXDFSC DATA SEQUENCE TVHLFSSEGI NFTKYPIKSK ARFDMLICLD TTVDTSQKDI QYLLQYKXXX DATA SEQUENCE XXXXXXAPIV RLVAINSIDH CRLFFGKKFD KNSREYLENV TAAMVILRDR DATA SEQUENCE LGTLPPDLRP IYSQKLHYLV EWLENPTVPW PLPDIYPLKQ YTSMDVERSL DATA SEQUENCE LT 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.893 174.700 0.322 0.000 1.109 27 T CA 0.000 62.313 62.100 0.355 0.000 1.349 27 T CB 0.000 69.173 68.868 0.508 0.000 0.612 28 S N 0.067 115.927 115.700 0.267 0.000 2.548 28 S HA 0.459 4.898 4.470 -0.052 0.000 0.215 28 S C 1.819 176.347 174.600 -0.119 0.000 0.976 28 S CA 0.957 59.178 58.200 0.035 0.000 0.908 28 S CB 0.144 63.325 63.200 -0.032 0.000 0.781 28 S HN 2.178 nan 8.310 nan 0.000 0.519 29 G N 0.971 109.593 108.800 -0.297 0.000 2.157 29 G HA2 -0.205 3.724 3.960 -0.052 0.000 0.248 29 G HA3 -0.205 3.724 3.960 -0.052 0.000 0.248 29 G C -0.357 174.063 174.900 -0.801 0.000 0.979 29 G CA 0.200 45.036 45.100 -0.440 0.000 0.650 29 G HN 0.597 nan 8.290 nan 0.000 0.529 30 D N 0.012 119.772 120.400 -1.068 0.000 2.473 30 D HA 0.581 5.190 4.640 -0.052 0.000 0.253 30 D C -0.865 174.949 176.300 -0.810 0.000 1.233 30 D CA -0.439 53.107 54.000 -0.756 0.000 0.908 30 D CB 0.553 41.136 40.800 -0.362 0.000 1.170 30 D HN 0.131 nan 8.370 nan 0.000 0.558 31 Y N 1.911 121.944 120.300 -0.445 0.000 2.499 31 Y HA 0.499 5.017 4.550 -0.053 0.000 0.347 31 Y C 0.151 175.780 175.900 -0.450 0.000 0.987 31 Y CA -1.384 56.244 58.100 -0.786 0.000 1.044 31 Y CB 1.016 38.242 38.460 -2.058 0.000 1.245 31 Y HN 0.220 nan 8.280 nan 0.000 0.461 32 W N 3.701 124.810 121.300 -0.318 0.000 2.496 32 W HA 0.686 5.313 4.660 -0.054 0.000 0.327 32 W C -2.020 174.528 176.519 0.047 0.000 1.086 32 W CA -2.007 55.259 57.345 -0.132 0.000 1.222 32 W CB 1.093 30.499 29.460 -0.090 0.000 1.304 32 W HN 0.509 nan 8.180 nan 0.000 0.547 33 L N 6.594 127.762 121.223 -0.093 0.000 2.366 33 L HA 0.483 4.792 4.340 -0.052 0.000 0.266 33 L C -2.423 174.303 176.870 -0.241 0.000 1.010 33 L CA -2.384 52.388 54.840 -0.115 0.000 0.879 33 L CB 0.861 42.961 42.059 0.069 0.000 1.228 33 L HN 0.112 nan 8.230 nan 0.000 0.439 34 P HA 0.240 nan 4.420 nan 0.000 0.266 34 P C -0.653 176.558 177.300 -0.148 0.000 1.195 34 P CA 0.040 62.838 63.100 -0.503 0.000 0.768 34 P CB 0.665 31.886 31.700 -0.799 0.000 0.838 35 T N -1.017 113.478 114.554 -0.098 0.000 2.907 35 T HA 0.676 4.995 4.350 -0.052 0.000 0.290 35 T C 0.078 174.725 174.700 -0.088 0.000 1.066 35 T CA -0.574 61.504 62.100 -0.037 0.000 1.012 35 T CB 0.954 69.849 68.868 0.046 0.000 1.184 35 T HN 0.394 nan 8.240 nan 0.000 0.522 36 T N -0.024 114.484 114.554 -0.076 0.000 2.810 36 T HA 0.666 4.985 4.350 -0.052 0.000 0.277 36 T C 0.144 174.815 174.700 -0.048 0.000 0.973 36 T CA -1.019 61.035 62.100 -0.077 0.000 0.949 36 T CB 0.476 69.294 68.868 -0.082 0.000 1.075 36 T HN 0.663 nan 8.240 nan 0.000 0.537 37 M N 1.473 121.040 119.600 -0.056 0.000 2.465 37 M HA 0.390 4.840 4.480 -0.052 0.000 0.316 37 M C 0.355 176.610 176.300 -0.075 0.000 1.121 37 M CA -0.722 54.535 55.300 -0.071 0.000 0.934 37 M CB 2.132 34.692 32.600 -0.067 0.000 1.692 37 M HN 0.908 nan 8.290 nan 0.000 0.444 38 S N 0.914 116.552 115.700 -0.102 0.000 2.580 38 S HA 0.085 4.524 4.470 -0.052 0.000 0.266 38 S C 1.023 175.589 174.600 -0.056 0.000 1.354 38 S CA -0.377 57.773 58.200 -0.084 0.000 1.008 38 S CB 0.519 63.648 63.200 -0.119 0.000 0.898 38 S HN 0.665 nan 8.310 nan 0.000 0.555 39 L N 3.365 124.574 121.223 -0.024 0.000 2.046 39 L HA -0.002 4.307 4.340 -0.052 0.000 0.208 39 L C 2.023 178.912 176.870 0.033 0.000 1.077 39 L CA 2.116 56.954 54.840 -0.005 0.000 0.747 39 L CB -1.398 40.660 42.059 -0.002 0.000 0.896 39 L HN 0.907 nan 8.230 nan 0.000 0.432 40 Y N 0.475 120.703 120.300 -0.120 0.000 2.224 40 Y HA -0.246 4.271 4.550 -0.054 0.000 0.289 40 Y C 2.567 178.382 175.900 -0.142 0.000 1.146 40 Y CA 2.061 60.080 58.100 -0.136 0.000 1.182 40 Y CB -0.528 37.825 38.460 -0.179 0.000 0.983 40 Y HN 0.432 nan 8.280 nan 0.000 0.524 41 Q N -0.138 119.504 119.800 -0.263 0.000 2.119 41 Q HA -0.180 4.129 4.340 -0.052 0.000 0.201 41 Q C 2.190 178.068 176.000 -0.203 0.000 0.972 41 Q CA 1.639 57.242 55.803 -0.333 0.000 0.847 41 Q CB -0.044 28.532 28.738 -0.269 0.000 0.903 41 Q HN 0.469 nan 8.270 nan 0.000 0.433 42 K N 0.223 120.551 120.400 -0.119 0.000 2.057 42 K HA -0.130 4.159 4.320 -0.052 0.000 0.206 42 K C 1.962 178.525 176.600 -0.062 0.000 1.050 42 K CA 0.938 57.181 56.287 -0.075 0.000 0.935 42 K CB 0.095 32.567 32.500 -0.047 0.000 0.715 42 K HN 0.133 nan 8.250 nan 0.000 0.439 43 E N 1.125 121.299 120.200 -0.043 0.000 2.072 43 E HA -0.130 4.189 4.350 -0.052 0.000 0.191 43 E C 2.161 178.742 176.600 -0.032 0.000 0.985 43 E CA 0.758 57.151 56.400 -0.012 0.000 0.801 43 E CB -0.199 29.528 29.700 0.046 0.000 0.750 43 E HN 0.277 nan 8.360 nan 0.000 0.452 44 L N 0.949 122.111 121.223 -0.102 0.000 2.079 44 L HA -0.192 4.117 4.340 -0.052 0.000 0.210 44 L C 2.406 179.222 176.870 -0.091 0.000 1.081 44 L CA 1.389 56.150 54.840 -0.132 0.000 0.752 44 L CB -0.417 41.446 42.059 -0.327 0.000 0.896 44 L HN 0.170 nan 8.230 nan 0.000 0.433 45 T N -1.717 112.778 114.554 -0.098 0.000 2.857 45 T HA -0.193 4.126 4.350 -0.052 0.000 0.266 45 T C 1.423 176.101 174.700 -0.037 0.000 1.048 45 T CA 1.436 63.495 62.100 -0.069 0.000 1.139 45 T CB -0.183 68.643 68.868 -0.070 0.000 0.874 45 T HN 0.322 nan 8.240 nan 0.000 0.455 46 D N 0.808 121.190 120.400 -0.029 0.000 2.178 46 D HA -0.068 4.541 4.640 -0.052 0.000 0.202 46 D C 2.256 178.560 176.300 0.007 0.000 0.974 46 D CA 1.053 55.047 54.000 -0.011 0.000 0.841 46 D CB -0.002 40.791 40.800 -0.012 0.000 0.953 46 D HN 0.372 nan 8.370 nan 0.000 0.478 47 Q N -0.491 119.314 119.800 0.008 0.000 2.083 47 Q HA -0.019 4.290 4.340 -0.052 0.000 0.198 47 Q C 2.400 178.433 176.000 0.055 0.000 0.969 47 Q CA 0.775 56.596 55.803 0.030 0.000 0.838 47 Q CB 0.085 28.843 28.738 0.033 0.000 0.900 47 Q HN 0.401 nan 8.270 nan 0.000 0.436 48 I N -0.013 120.580 120.570 0.038 0.000 2.163 48 I HA -0.308 3.831 4.170 -0.052 0.000 0.243 48 I C 2.211 178.382 176.117 0.090 0.000 1.085 48 I CA 1.000 62.337 61.300 0.062 0.000 1.347 48 I CB -0.396 37.592 38.000 -0.020 0.000 1.044 48 I HN 0.056 nan 8.210 nan 0.000 0.408 49 V N 0.349 120.283 119.914 0.034 0.000 2.287 49 V HA -0.308 3.781 4.120 -0.052 0.000 0.248 49 V C 2.536 178.714 176.094 0.139 0.000 1.053 49 V CA 2.370 64.702 62.300 0.054 0.000 1.027 49 V CB -0.692 31.148 31.823 0.027 0.000 0.646 49 V HN 0.401 nan 8.190 nan 0.000 0.447 50 S N -0.048 115.720 115.700 0.113 0.000 2.382 50 S HA -0.148 4.291 4.470 -0.052 0.000 0.228 50 S C 1.844 176.534 174.600 0.149 0.000 1.027 50 S CA 1.243 59.514 58.200 0.117 0.000 0.991 50 S CB -0.406 62.821 63.200 0.045 0.000 0.823 50 S HN 0.348 nan 8.310 nan 0.000 0.469 51 L N 1.104 122.419 121.223 0.154 0.000 2.187 51 L HA -0.103 4.206 4.340 -0.052 0.000 0.213 51 L C 1.704 178.609 176.870 0.058 0.000 1.100 51 L CA 1.656 56.562 54.840 0.111 0.000 0.765 51 L CB -0.716 41.422 42.059 0.131 0.000 0.904 51 L HN 0.473 nan 8.230 nan 0.000 0.437 52 H N -3.310 115.806 119.070 0.077 0.000 2.542 52 H HA 0.017 4.543 4.556 -0.050 0.000 0.283 52 H C 1.447 176.826 175.328 0.085 0.000 1.059 52 H CA -0.023 56.059 56.048 0.058 0.000 1.162 52 H CB 0.374 30.144 29.762 0.014 0.000 1.539 52 H HN 0.284 nan 8.280 nan 0.000 0.543 53 Y N 1.973 122.335 120.300 0.104 0.000 2.040 53 Y HA -0.363 4.155 4.550 -0.053 0.000 0.275 53 Y C 2.640 178.584 175.900 0.074 0.000 1.171 53 Y CA 2.111 60.256 58.100 0.075 0.000 1.123 53 Y CB -0.391 38.096 38.460 0.045 0.000 0.963 53 Y HN 0.041 nan 8.280 nan 0.000 0.493 54 S N -0.121 115.547 115.700 -0.053 0.000 2.359 54 S HA -0.205 4.234 4.470 -0.052 0.000 0.224 54 S C 1.642 176.186 174.600 -0.093 0.000 1.035 54 S CA 1.697 59.809 58.200 -0.147 0.000 1.018 54 S CB -0.593 62.630 63.200 0.039 0.000 0.876 54 S HN 0.676 nan 8.310 nan 0.000 0.448 55 D N 1.126 121.518 120.400 -0.014 0.000 2.149 55 D HA -0.063 4.546 4.640 -0.052 0.000 0.198 55 D C 1.801 178.127 176.300 0.042 0.000 0.990 55 D CA 0.971 54.982 54.000 0.019 0.000 0.839 55 D CB -0.397 40.427 40.800 0.040 0.000 0.948 55 D HN 0.466 nan 8.370 nan 0.000 0.460 56 I N 0.339 120.935 120.570 0.042 0.000 2.252 56 I HA -0.206 3.933 4.170 -0.052 0.000 0.245 56 I C 2.413 178.659 176.117 0.214 0.000 1.102 56 I CA 0.660 62.031 61.300 0.117 0.000 1.385 56 I CB -0.130 37.949 38.000 0.132 0.000 1.064 56 I HN -0.036 nan 8.210 nan 0.000 0.414 57 L N 0.067 121.307 121.223 0.029 0.000 2.056 57 L HA -0.189 4.120 4.340 -0.052 0.000 0.207 57 L C 2.764 179.672 176.870 0.063 0.000 1.078 57 L CA 1.123 55.976 54.840 0.023 0.000 0.749 57 L CB -0.500 41.451 42.059 -0.180 0.000 0.901 57 L HN 0.159 nan 8.230 nan 0.000 0.433 58 R N -0.402 120.113 120.500 0.026 0.000 2.105 58 R HA -0.255 4.054 4.340 -0.052 0.000 0.239 58 R C 2.286 178.611 176.300 0.041 0.000 1.135 58 R CA 1.701 57.821 56.100 0.033 0.000 0.967 58 R CB -0.735 29.579 30.300 0.025 0.000 0.861 58 R HN 0.356 nan 8.270 nan 0.000 0.442 59 Y N -0.713 119.530 120.300 -0.095 0.000 2.145 59 Y HA -0.186 4.334 4.550 -0.051 0.000 0.286 59 Y C 1.384 177.109 175.900 -0.292 0.000 1.145 59 Y CA 1.902 59.862 58.100 -0.233 0.000 1.148 59 Y CB -0.221 38.025 38.460 -0.357 0.000 0.981 59 Y HN 0.055 nan 8.280 nan 0.000 0.507 60 F N 0.299 120.240 119.950 -0.015 0.000 2.416 60 F HA 0.024 4.520 4.527 -0.051 0.000 0.296 60 F C 2.267 178.011 175.800 -0.093 0.000 1.099 60 F CA 1.110 59.049 58.000 -0.101 0.000 1.427 60 F CB -0.519 38.484 39.000 0.005 0.000 1.079 60 F HN 0.157 nan 8.300 nan 0.000 0.536 61 E N 0.838 121.094 120.200 0.092 0.000 1.998 61 E HA -0.180 4.139 4.350 -0.052 0.000 0.196 61 E C 1.423 178.032 176.600 0.016 0.000 1.003 61 E CA 2.000 58.429 56.400 0.049 0.000 0.829 61 E CB -0.633 29.089 29.700 0.037 0.000 0.777 61 E HN 0.168 nan 8.360 nan 0.000 0.460 62 T N 0.569 115.123 114.554 -0.000 0.000 3.792 62 T HA 0.162 4.481 4.350 -0.052 0.000 0.233 62 T C -0.028 174.659 174.700 -0.022 0.000 0.860 62 T CA 0.096 62.207 62.100 0.018 0.000 0.915 62 T CB -1.075 67.832 68.868 0.065 0.000 1.216 62 T HN 0.217 nan 8.240 nan 0.000 0.664 63 S N 2.094 117.757 115.700 -0.062 0.000 2.571 63 S HA 0.094 4.533 4.470 -0.052 0.000 0.297 63 S C 0.220 174.841 174.600 0.035 0.000 1.234 63 S CA -0.458 57.668 58.200 -0.122 0.000 1.120 63 S CB -0.379 62.759 63.200 -0.102 0.000 0.923 63 S HN 0.718 nan 8.310 nan 0.000 0.504 64 H N 1.148 120.168 119.070 -0.083 0.000 3.151 64 H HA -0.143 4.383 4.556 -0.051 0.000 0.236 64 H C -0.835 174.547 175.328 0.089 0.000 1.243 64 H CA 0.821 56.860 56.048 -0.015 0.000 1.165 64 H CB -1.534 28.222 29.762 -0.010 0.000 1.212 64 H HN 0.907 nan 8.280 nan 0.000 0.338 65 Y N 1.368 121.669 120.300 0.003 0.000 2.773 65 Y HA 0.089 4.608 4.550 -0.051 0.000 0.263 65 Y C -0.410 175.470 175.900 -0.033 0.000 1.106 65 Y CA 1.671 59.772 58.100 0.001 0.000 1.153 65 Y CB 0.228 38.688 38.460 0.000 0.000 1.388 65 Y HN 0.121 nan 8.280 nan 0.000 0.514 66 K N 2.806 123.033 120.400 -0.289 0.000 5.760 66 K HA -0.238 4.051 4.320 -0.052 0.000 0.466 66 K C -0.742 175.506 176.600 -0.588 0.000 1.122 66 K CA 1.208 57.280 56.287 -0.357 0.000 1.299 66 K CB -1.959 30.402 32.500 -0.232 0.000 1.874 66 K HN 0.681 nan 8.250 nan 0.000 0.355 67 E N 2.683 122.578 120.200 -0.508 0.000 2.384 67 E HA 0.041 4.360 4.350 -0.052 0.000 0.266 67 E C -0.084 176.401 176.600 -0.193 0.000 1.012 67 E CA -0.599 55.565 56.400 -0.393 0.000 0.901 67 E CB 0.734 30.357 29.700 -0.128 0.000 0.967 67 E HN 0.353 nan 8.360 nan 0.000 0.435 68 D N 2.580 122.888 120.400 -0.153 0.000 2.219 68 D HA -0.128 4.481 4.640 -0.052 0.000 0.205 68 D C 1.872 178.147 176.300 -0.042 0.000 0.970 68 D CA 0.930 54.881 54.000 -0.082 0.000 0.851 68 D CB 0.073 40.837 40.800 -0.060 0.000 0.943 68 D HN 0.367 nan 8.370 nan 0.000 0.488 69 V N 1.440 121.334 119.914 -0.032 0.000 2.278 69 V HA -0.254 3.836 4.120 -0.052 0.000 0.251 69 V C 2.419 178.506 176.094 -0.011 0.000 1.062 69 V CA 1.242 63.534 62.300 -0.014 0.000 1.038 69 V CB -0.286 31.534 31.823 -0.005 0.000 0.646 69 V HN 0.195 nan 8.190 nan 0.000 0.447 70 I N -1.044 119.518 120.570 -0.013 0.000 2.494 70 I HA -0.020 4.119 4.170 -0.052 0.000 0.250 70 I C 2.364 178.488 176.117 0.012 0.000 1.112 70 I CA 1.065 62.372 61.300 0.011 0.000 1.438 70 I CB -0.778 37.243 38.000 0.035 0.000 1.111 70 I HN 0.265 nan 8.210 nan 0.000 0.431 71 L N 0.562 121.789 121.223 0.007 0.000 2.013 71 L HA -0.263 4.046 4.340 -0.052 0.000 0.212 71 L C 2.492 179.339 176.870 -0.039 0.000 1.073 71 L CA 1.694 56.536 54.840 0.003 0.000 0.753 71 L CB -0.296 41.752 42.059 -0.018 0.000 0.890 71 L HN 0.300 nan 8.230 nan 0.000 0.432 72 E N -1.256 118.930 120.200 -0.024 0.000 2.285 72 E HA -0.140 4.179 4.350 -0.052 0.000 0.194 72 E C 2.218 178.820 176.600 0.004 0.000 0.997 72 E CA 0.501 56.893 56.400 -0.014 0.000 0.845 72 E CB 0.290 29.987 29.700 -0.004 0.000 0.782 72 E HN 0.317 nan 8.360 nan 0.000 0.491 73 S N 0.164 115.873 115.700 0.014 0.000 2.402 73 S HA -0.085 4.354 4.470 -0.052 0.000 0.229 73 S C 1.786 176.435 174.600 0.082 0.000 1.021 73 S CA 0.747 59.004 58.200 0.094 0.000 0.974 73 S CB 0.066 63.312 63.200 0.077 0.000 0.800 73 S HN 0.247 nan 8.310 nan 0.000 0.484 74 M N 1.015 120.554 119.600 -0.102 0.000 2.236 74 M HA 0.058 4.507 4.480 -0.052 0.000 0.266 74 M C 2.043 178.226 176.300 -0.194 0.000 1.070 74 M CA 1.212 56.357 55.300 -0.258 0.000 1.137 74 M CB -1.152 31.106 32.600 -0.569 0.000 1.378 74 M HN 0.212 nan 8.290 nan 0.000 0.426 75 K N 0.429 120.757 120.400 -0.120 0.000 2.002 75 K HA -0.167 4.122 4.320 -0.052 0.000 0.209 75 K C 2.027 178.596 176.600 -0.051 0.000 1.048 75 K CA 2.197 58.443 56.287 -0.068 0.000 0.930 75 K CB -0.112 32.369 32.500 -0.031 0.000 0.714 75 K HN 0.457 nan 8.250 nan 0.000 0.438 76 T N -0.641 113.901 114.554 -0.019 0.000 2.867 76 T HA -0.175 4.144 4.350 -0.052 0.000 0.268 76 T C 1.888 176.546 174.700 -0.070 0.000 1.057 76 T CA 1.236 63.339 62.100 0.006 0.000 1.136 76 T CB -0.148 68.770 68.868 0.084 0.000 0.874 76 T HN 0.224 nan 8.240 nan 0.000 0.466 77 M N 0.293 119.755 119.600 -0.230 0.000 2.099 77 M HA -0.049 4.400 4.480 -0.052 0.000 0.262 77 M C 2.213 178.369 176.300 -0.239 0.000 1.067 77 M CA 1.666 56.675 55.300 -0.484 0.000 1.124 77 M CB -0.674 31.454 32.600 -0.786 0.000 1.353 77 M HN 0.440 nan 8.290 nan 0.000 0.410 78 C N 0.410 119.610 119.300 -0.166 0.000 2.440 78 C HA -0.132 4.297 4.460 -0.052 0.000 0.278 78 C C 2.598 177.559 174.990 -0.047 0.000 1.295 78 C CA 0.659 59.622 59.018 -0.092 0.000 1.738 78 C CB -1.303 26.395 27.740 -0.071 0.000 1.987 78 C HN 0.687 nan 8.230 nan 0.000 0.492 79 L N 2.046 123.245 121.223 -0.040 0.000 2.005 79 L HA -0.053 4.256 4.340 -0.052 0.000 0.207 79 L C 2.043 178.904 176.870 -0.014 0.000 1.072 79 L CA 2.054 56.888 54.840 -0.010 0.000 0.744 79 L CB -1.006 41.054 42.059 0.002 0.000 0.895 79 L HN 0.205 nan 8.230 nan 0.000 0.433 80 N N 0.392 119.074 118.700 -0.031 0.000 2.120 80 N HA -0.111 4.598 4.740 -0.052 0.000 0.188 80 N C 1.816 177.299 175.510 -0.046 0.000 1.024 80 N CA 1.502 54.535 53.050 -0.028 0.000 0.852 80 N CB -0.962 37.512 38.487 -0.022 0.000 1.003 80 N HN 0.548 nan 8.380 nan 0.000 0.424 81 G N -0.681 108.081 108.800 -0.062 0.000 2.448 81 G HA2 -0.168 3.761 3.960 -0.052 0.000 0.219 81 G HA3 -0.168 3.761 3.960 -0.052 0.000 0.219 81 G C 1.741 176.619 174.900 -0.037 0.000 1.127 81 G CA 0.812 45.876 45.100 -0.059 0.000 0.766 81 G HN 0.275 nan 8.290 nan 0.000 0.552 82 S N -0.045 115.645 115.700 -0.017 0.000 2.395 82 S HA 0.091 4.530 4.470 -0.052 0.000 0.225 82 S C 2.322 176.926 174.600 0.007 0.000 1.027 82 S CA 0.341 58.547 58.200 0.009 0.000 0.965 82 S CB -0.123 63.094 63.200 0.030 0.000 0.812 82 S HN 0.329 nan 8.310 nan 0.000 0.482 83 L N 0.966 122.189 121.223 -0.000 0.000 2.017 83 L HA -0.087 4.222 4.340 -0.052 0.000 0.208 83 L C 2.297 179.145 176.870 -0.036 0.000 1.073 83 L CA 0.931 55.773 54.840 0.004 0.000 0.745 83 L CB -0.791 41.276 42.059 0.013 0.000 0.894 83 L HN 0.181 nan 8.230 nan 0.000 0.432 84 V N 0.258 120.124 119.914 -0.080 0.000 2.332 84 V HA -0.304 3.785 4.120 -0.052 0.000 0.248 84 V C 2.792 178.785 176.094 -0.167 0.000 1.055 84 V CA 1.778 63.979 62.300 -0.165 0.000 1.038 84 V CB -1.032 30.674 31.823 -0.195 0.000 0.651 84 V HN 0.496 nan 8.190 nan 0.000 0.450 85 A N 0.616 123.380 122.820 -0.093 0.000 2.024 85 A HA -0.242 4.047 4.320 -0.052 0.000 0.220 85 A C 2.459 180.014 177.584 -0.048 0.000 1.164 85 A CA 2.682 54.682 52.037 -0.061 0.000 0.643 85 A CB -0.722 18.275 19.000 -0.004 0.000 0.806 85 A HN 0.682 nan 8.150 nan 0.000 0.451 86 T N -4.807 109.729 114.554 -0.029 0.000 2.953 86 T HA 0.232 4.551 4.350 -0.052 0.000 0.247 86 T C 0.568 175.181 174.700 -0.144 0.000 1.029 86 T CA 1.089 63.203 62.100 0.023 0.000 1.144 86 T CB -0.153 68.791 68.868 0.127 0.000 0.870 86 T HN 0.540 nan 8.240 nan 0.000 0.446 87 H N 0.147 119.054 119.070 -0.272 0.000 3.151 87 H HA 0.354 4.881 4.556 -0.048 0.000 0.333 87 H C -2.681 172.482 175.328 -0.274 0.000 1.093 87 H CA -1.216 54.583 56.048 -0.415 0.000 1.342 87 H CB 2.059 31.454 29.762 -0.612 0.000 1.983 87 H HN -0.203 nan 8.280 nan 0.000 0.503 88 P HA -0.185 nan 4.420 nan 0.000 0.220 88 P C 0.740 178.016 177.300 -0.040 0.000 1.144 88 P CA 1.166 64.048 63.100 -0.364 0.000 0.800 88 P CB 0.055 31.356 31.700 -0.665 0.000 0.772 89 Y N -0.972 119.459 120.300 0.218 0.000 2.439 89 Y HA -0.017 4.505 4.550 -0.047 0.000 0.292 89 Y C 2.116 178.062 175.900 0.077 0.000 1.130 89 Y CA 0.303 58.502 58.100 0.165 0.000 1.254 89 Y CB -1.246 37.304 38.460 0.149 0.000 1.000 89 Y HN -0.064 nan 8.280 nan 0.000 0.554 90 L N -1.359 119.988 121.223 0.207 0.000 2.376 90 L HA -0.160 4.149 4.340 -0.052 0.000 0.219 90 L C 1.931 178.854 176.870 0.089 0.000 1.133 90 L CA 0.707 55.618 54.840 0.119 0.000 0.816 90 L CB -0.200 41.910 42.059 0.086 0.000 0.933 90 L HN 0.233 nan 8.230 nan 0.000 0.449 91 L N -1.077 120.194 121.223 0.080 0.000 2.433 91 L HA 0.284 4.593 4.340 -0.052 0.000 0.200 91 L C 0.668 177.598 176.870 0.099 0.000 1.059 91 L CA 0.911 55.787 54.840 0.060 0.000 0.835 91 L CB 0.660 42.722 42.059 0.005 0.000 1.076 91 L HN -0.089 nan 8.230 nan 0.000 0.481 92 I N 0.277 120.923 120.570 0.126 0.000 2.464 92 I HA 0.179 4.318 4.170 -0.052 0.000 0.277 92 I C 0.083 176.311 176.117 0.185 0.000 1.040 92 I CA -0.358 61.032 61.300 0.149 0.000 1.153 92 I CB 1.274 39.349 38.000 0.124 0.000 1.274 92 I HN 0.040 nan 8.210 nan 0.000 0.469 93 D N 2.801 123.313 120.400 0.187 0.000 2.097 93 D HA -0.115 4.494 4.640 -0.052 0.000 0.195 93 D C 0.798 177.177 176.300 0.132 0.000 0.989 93 D CA 1.548 55.642 54.000 0.156 0.000 0.827 93 D CB -0.047 40.830 40.800 0.129 0.000 0.966 93 D HN 0.672 nan 8.370 nan 0.000 0.456 94 H N -2.812 116.328 119.070 0.117 0.000 2.895 94 H HA 0.061 4.586 4.556 -0.050 0.000 0.371 94 H C -0.006 175.427 175.328 0.175 0.000 1.219 94 H CA -0.259 55.798 56.048 0.016 0.000 1.431 94 H CB 0.117 29.803 29.762 -0.126 0.000 1.414 94 H HN 0.052 nan 8.280 nan 0.000 0.617 95 Y N -3.535 116.852 120.300 0.145 0.000 4.897 95 Y HA -0.352 4.168 4.550 -0.050 0.000 0.263 95 Y C 0.992 176.951 175.900 0.098 0.000 0.945 95 Y CA 0.913 59.080 58.100 0.113 0.000 1.858 95 Y CB -1.721 36.803 38.460 0.106 0.000 1.296 95 Y HN 0.796 nan 8.280 nan 0.000 0.490 96 M N 3.204 122.853 119.600 0.082 0.000 2.219 96 M HA 0.248 4.698 4.480 -0.052 0.000 0.353 96 M C -1.937 174.271 176.300 -0.155 0.000 1.304 96 M CA -1.246 53.873 55.300 -0.303 0.000 1.115 96 M CB 0.598 32.837 32.600 -0.601 0.000 1.664 96 M HN -0.165 nan 8.290 nan 0.000 0.459 97 P HA -0.015 nan 4.420 nan 0.000 0.261 97 P C -0.391 176.864 177.300 -0.074 0.000 1.173 97 P CA 0.373 63.431 63.100 -0.070 0.000 0.760 97 P CB 0.377 32.050 31.700 -0.046 0.000 0.783 98 K N 0.531 120.903 120.400 -0.047 0.000 2.147 98 K HA -0.036 4.253 4.320 -0.052 0.000 0.205 98 K C 0.849 177.427 176.600 -0.036 0.000 1.049 98 K CA 1.073 57.336 56.287 -0.041 0.000 0.936 98 K CB 0.031 32.514 32.500 -0.028 0.000 0.722 98 K HN 0.341 nan 8.250 nan 0.000 0.446 99 S N 0.354 116.036 115.700 -0.030 0.000 2.498 99 S HA 0.332 4.771 4.470 -0.052 0.000 0.317 99 S C 0.302 174.892 174.600 -0.016 0.000 1.090 99 S CA -0.719 57.469 58.200 -0.021 0.000 1.089 99 S CB 0.854 64.047 63.200 -0.012 0.000 0.997 99 S HN 0.130 nan 8.310 nan 0.000 0.470 100 L N 5.391 126.606 121.223 -0.014 0.000 2.628 100 L HA 0.380 4.689 4.340 -0.052 0.000 0.229 100 L C 1.137 178.014 176.870 0.011 0.000 1.137 100 L CA 0.266 55.106 54.840 0.001 0.000 0.909 100 L CB -0.080 41.972 42.059 -0.011 0.000 1.137 100 L HN 0.681 nan 8.230 nan 0.000 0.470 101 I N -0.755 119.818 120.570 0.006 0.000 4.035 101 I HA -0.007 4.132 4.170 -0.052 0.000 0.321 101 I C 1.126 177.250 176.117 0.012 0.000 1.289 101 I CA 0.148 61.453 61.300 0.007 0.000 1.236 101 I CB 0.566 38.568 38.000 0.004 0.000 1.076 101 I HN 0.246 nan 8.210 nan 0.000 0.418 102 T N -1.108 113.453 114.554 0.012 0.000 2.900 102 T HA 0.027 4.346 4.350 -0.052 0.000 0.307 102 T C 1.313 176.025 174.700 0.021 0.000 1.065 102 T CA -0.552 61.556 62.100 0.013 0.000 1.105 102 T CB 0.919 69.791 68.868 0.007 0.000 0.979 102 T HN 0.356 nan 8.240 nan 0.000 0.544 103 R N 1.276 121.787 120.500 0.020 0.000 2.200 103 R HA -0.144 4.165 4.340 -0.052 0.000 0.234 103 R C 1.359 177.679 176.300 0.033 0.000 1.127 103 R CA 1.905 58.019 56.100 0.023 0.000 0.989 103 R CB -0.566 29.746 30.300 0.020 0.000 0.869 103 R HN 0.848 nan 8.270 nan 0.000 0.459 104 D N 0.418 120.839 120.400 0.036 0.000 2.249 104 D HA -0.078 4.531 4.640 -0.052 0.000 0.205 104 D C 1.849 178.207 176.300 0.096 0.000 0.962 104 D CA 0.474 54.505 54.000 0.052 0.000 0.860 104 D CB -0.178 40.639 40.800 0.028 0.000 0.955 104 D HN 0.198 nan 8.370 nan 0.000 0.505 105 V N 2.066 122.037 119.914 0.094 0.000 2.252 105 V HA -0.205 3.884 4.120 -0.052 0.000 0.249 105 V C -0.378 175.824 176.094 0.180 0.000 1.056 105 V CA 2.162 64.556 62.300 0.156 0.000 1.022 105 V CB -1.504 30.384 31.823 0.108 0.000 0.641 105 V HN 0.179 nan 8.190 nan 0.000 0.445 106 P HA -0.195 nan 4.420 nan 0.000 0.216 106 P C 1.616 178.993 177.300 0.129 0.000 1.153 106 P CA 2.254 65.415 63.100 0.102 0.000 0.858 106 P CB -0.157 31.570 31.700 0.046 0.000 0.789 107 A N -1.339 121.555 122.820 0.123 0.000 1.968 107 A HA -0.207 4.082 4.320 -0.052 0.000 0.217 107 A C 2.296 179.979 177.584 0.164 0.000 1.169 107 A CA 1.266 53.375 52.037 0.120 0.000 0.638 107 A CB -1.735 17.320 19.000 0.092 0.000 0.812 107 A HN 0.259 nan 8.150 nan 0.000 0.446 108 H N 0.038 119.172 119.070 0.108 0.000 2.353 108 H HA -0.052 4.475 4.556 -0.049 0.000 0.300 108 H C 1.792 177.235 175.328 0.193 0.000 1.090 108 H CA 1.742 57.869 56.048 0.131 0.000 1.327 108 H CB -0.059 29.786 29.762 0.137 0.000 1.383 108 H HN 0.426 nan 8.280 nan 0.000 0.508 109 L N 0.285 121.578 121.223 0.116 0.000 2.109 109 L HA -0.075 4.234 4.340 -0.052 0.000 0.207 109 L C 3.139 180.175 176.870 0.277 0.000 1.086 109 L CA 0.826 55.795 54.840 0.216 0.000 0.760 109 L CB -0.482 41.771 42.059 0.323 0.000 0.910 109 L HN 0.286 nan 8.230 nan 0.000 0.437 110 A N -0.301 122.661 122.820 0.237 0.000 1.972 110 A HA -0.244 4.045 4.320 -0.052 0.000 0.219 110 A C 2.220 179.854 177.584 0.084 0.000 1.169 110 A CA 1.709 53.866 52.037 0.201 0.000 0.635 110 A CB -0.414 18.672 19.000 0.143 0.000 0.810 110 A HN 0.435 nan 8.150 nan 0.000 0.446 111 E N -0.543 119.679 120.200 0.037 0.000 2.208 111 E HA -0.122 4.197 4.350 -0.052 0.000 0.193 111 E C 0.964 177.516 176.600 -0.080 0.000 0.988 111 E CA 1.040 57.435 56.400 -0.007 0.000 0.828 111 E CB -0.035 29.674 29.700 0.015 0.000 0.763 111 E HN 0.727 nan 8.360 nan 0.000 0.478 112 N N -0.778 117.822 118.700 -0.165 0.000 2.236 112 N HA 0.044 4.753 4.740 -0.052 0.000 0.196 112 N C -1.030 174.175 175.510 -0.509 0.000 1.114 112 N CA -0.103 52.754 53.050 -0.323 0.000 0.859 112 N CB 1.237 39.449 38.487 -0.458 0.000 0.982 112 N HN -0.164 nan 8.380 nan 0.000 0.493 113 S N -1.290 114.206 115.700 -0.341 0.000 2.677 113 S HA 0.449 4.888 4.470 -0.052 0.000 0.283 113 S C 1.053 175.611 174.600 -0.070 0.000 1.159 113 S CA -0.805 57.207 58.200 -0.312 0.000 1.001 113 S CB 0.947 63.859 63.200 -0.480 0.000 1.032 113 S HN 0.230 nan 8.310 nan 0.000 0.487 114 G N 3.758 112.520 108.800 -0.063 0.000 2.432 114 G HA2 -0.174 3.755 3.960 -0.052 0.000 0.219 114 G HA3 -0.174 3.755 3.960 -0.052 0.000 0.219 114 G C 1.256 176.198 174.900 0.070 0.000 1.135 114 G CA 0.970 46.071 45.100 0.001 0.000 0.767 114 G HN 0.690 nan 8.290 nan 0.000 0.550 115 K N -0.227 120.228 120.400 0.092 0.000 2.025 115 K HA 0.011 4.300 4.320 -0.052 0.000 0.207 115 K C 2.185 178.972 176.600 0.310 0.000 1.049 115 K CA 0.808 57.202 56.287 0.179 0.000 0.933 115 K CB -0.355 32.256 32.500 0.184 0.000 0.714 115 K HN 0.389 nan 8.250 nan 0.000 0.438 116 F N 0.681 120.661 119.950 0.049 0.000 2.161 116 F HA -0.252 4.243 4.527 -0.054 0.000 0.300 116 F C 2.880 178.703 175.800 0.038 0.000 1.089 116 F CA 0.750 58.785 58.000 0.059 0.000 1.282 116 F CB -0.172 38.892 39.000 0.106 0.000 1.010 116 F HN 0.195 nan 8.300 nan 0.000 0.485 117 S N 0.077 115.909 115.700 0.219 0.000 2.343 117 S HA -0.169 4.270 4.470 -0.052 0.000 0.219 117 S C 2.156 176.807 174.600 0.085 0.000 1.033 117 S CA 1.272 59.544 58.200 0.120 0.000 1.014 117 S CB -0.557 62.697 63.200 0.089 0.000 0.915 117 S HN 0.092 nan 8.310 nan 0.000 0.435 118 V N 2.040 122.016 119.914 0.103 0.000 2.278 118 V HA -0.197 3.893 4.120 -0.052 0.000 0.251 118 V C 2.410 178.525 176.094 0.034 0.000 1.062 118 V CA 2.103 64.453 62.300 0.084 0.000 1.038 118 V CB -0.677 31.224 31.823 0.131 0.000 0.646 118 V HN 0.531 nan 8.190 nan 0.000 0.447 119 L N 0.175 121.421 121.223 0.038 0.000 2.093 119 L HA -0.131 4.178 4.340 -0.052 0.000 0.208 119 L C 2.554 179.405 176.870 -0.033 0.000 1.085 119 L CA 2.152 56.986 54.840 -0.009 0.000 0.755 119 L CB -0.669 41.356 42.059 -0.057 0.000 0.904 119 L HN 0.237 nan 8.230 nan 0.000 0.435 120 R N -0.626 119.861 120.500 -0.022 0.000 2.081 120 R HA -0.170 4.139 4.340 -0.052 0.000 0.235 120 R C 1.771 178.049 176.300 -0.037 0.000 1.131 120 R CA 1.857 57.939 56.100 -0.031 0.000 0.960 120 R CB -0.302 29.998 30.300 0.001 0.000 0.856 120 R HN 0.398 nan 8.270 nan 0.000 0.436 121 D N 0.649 121.027 120.400 -0.036 0.000 2.144 121 D HA -0.160 4.449 4.640 -0.052 0.000 0.200 121 D C 1.889 178.143 176.300 -0.077 0.000 0.978 121 D CA 0.769 54.725 54.000 -0.073 0.000 0.833 121 D CB -0.112 40.635 40.800 -0.089 0.000 0.961 121 D HN 0.252 nan 8.370 nan 0.000 0.470 122 L N 0.574 121.769 121.223 -0.046 0.000 2.027 122 L HA -0.128 4.181 4.340 -0.052 0.000 0.206 122 L C 1.942 178.817 176.870 0.008 0.000 1.074 122 L CA 0.881 55.715 54.840 -0.011 0.000 0.745 122 L CB -0.048 42.020 42.059 0.015 0.000 0.898 122 L HN 0.016 nan 8.230 nan 0.000 0.433 123 I N -0.494 120.068 120.570 -0.014 0.000 2.676 123 I HA -0.219 3.920 4.170 -0.052 0.000 0.259 123 I C 1.943 178.033 176.117 -0.046 0.000 1.194 123 I CA 1.111 62.398 61.300 -0.021 0.000 1.473 123 I CB -1.495 36.474 38.000 -0.051 0.000 1.096 123 I HN 0.384 nan 8.210 nan 0.000 0.443 124 N N 0.724 119.391 118.700 -0.055 0.000 2.309 124 N HA -0.091 4.618 4.740 -0.052 0.000 0.182 124 N C 1.910 177.382 175.510 -0.064 0.000 1.018 124 N CA 0.690 53.702 53.050 -0.065 0.000 0.876 124 N CB 0.154 38.600 38.487 -0.068 0.000 0.972 124 N HN 0.309 nan 8.380 nan 0.000 0.434 125 L N -0.277 120.922 121.223 -0.040 0.000 2.102 125 L HA -0.001 4.308 4.340 -0.052 0.000 0.202 125 L C 2.248 179.078 176.870 -0.066 0.000 1.076 125 L CA 0.534 55.364 54.840 -0.017 0.000 0.761 125 L CB -0.337 41.763 42.059 0.068 0.000 0.921 125 L HN 0.061 nan 8.230 nan 0.000 0.444 126 V N 0.582 120.528 119.914 0.053 0.000 3.129 126 V HA -0.178 3.912 4.120 -0.052 0.000 0.259 126 V C 2.321 178.439 176.094 0.040 0.000 1.116 126 V CA 1.254 63.661 62.300 0.179 0.000 1.127 126 V CB -0.304 31.667 31.823 0.246 0.000 0.742 126 V HN 0.666 nan 8.190 nan 0.000 0.474 127 Q N -0.973 118.794 119.800 -0.054 0.000 2.436 127 Q HA -0.120 4.189 4.340 -0.052 0.000 0.209 127 Q C 1.298 177.229 176.000 -0.114 0.000 0.965 127 Q CA 1.190 56.951 55.803 -0.069 0.000 0.910 127 Q CB -0.252 28.422 28.738 -0.107 0.000 0.980 127 Q HN 0.545 nan 8.270 nan 0.000 0.491 128 E N 0.287 120.312 120.200 -0.292 0.000 2.482 128 E HA 0.011 4.330 4.350 -0.052 0.000 0.196 128 E C -0.489 175.860 176.600 -0.419 0.000 1.047 128 E CA 0.435 56.586 56.400 -0.415 0.000 0.869 128 E CB 0.048 29.376 29.700 -0.621 0.000 0.836 128 E HN 0.426 nan 8.360 nan 0.000 0.520 129 Y N 0.530 120.862 120.300 0.054 0.000 2.549 129 Y HA 0.315 4.833 4.550 -0.053 0.000 0.339 129 Y C 0.335 176.275 175.900 0.067 0.000 1.053 129 Y CA -1.497 56.636 58.100 0.055 0.000 1.105 129 Y CB 0.887 39.379 38.460 0.053 0.000 1.258 129 Y HN -0.237 nan 8.280 nan 0.000 0.478 130 E N 1.815 122.163 120.200 0.247 0.000 1.996 130 E HA 0.387 4.707 4.350 -0.052 0.000 0.280 130 E C -0.770 175.928 176.600 0.164 0.000 1.092 130 E CA -0.286 56.218 56.400 0.173 0.000 0.862 130 E CB 0.241 30.018 29.700 0.128 0.000 1.066 130 E HN 0.630 nan 8.360 nan 0.000 0.396 131 T N 0.119 114.782 114.554 0.180 0.000 2.889 131 T HA 0.321 4.640 4.350 -0.052 0.000 0.315 131 T C -0.670 174.157 174.700 0.211 0.000 1.291 131 T CA -1.267 60.937 62.100 0.173 0.000 1.028 131 T CB 1.709 70.692 68.868 0.191 0.000 1.235 131 T HN 0.055 nan 8.240 nan 0.000 0.491 132 E N 1.758 122.092 120.200 0.224 0.000 2.133 132 E HA 0.484 4.803 4.350 -0.052 0.000 0.274 132 E C -0.500 176.359 176.600 0.432 0.000 0.930 132 E CA -0.508 56.118 56.400 0.377 0.000 0.770 132 E CB 1.793 31.648 29.700 0.259 0.000 1.104 132 E HN 0.791 nan 8.360 nan 0.000 0.403 133 T N 0.195 115.023 114.554 0.457 0.000 2.807 133 T HA 0.670 4.989 4.350 -0.052 0.000 0.279 133 T C -0.607 174.299 174.700 0.343 0.000 0.993 133 T CA -0.656 61.656 62.100 0.353 0.000 0.970 133 T CB 1.055 70.059 68.868 0.227 0.000 0.950 133 T HN 0.379 nan 8.240 nan 0.000 0.441 134 A N 5.209 128.123 122.820 0.157 0.000 2.301 134 A HA 0.811 5.101 4.320 -0.052 0.000 0.312 134 A C -0.301 177.311 177.584 0.047 0.000 1.182 134 A CA -0.848 51.188 52.037 -0.003 0.000 0.826 134 A CB 0.329 19.074 19.000 -0.424 0.000 1.134 134 A HN 0.920 nan 8.150 nan 0.000 0.501 135 I N 2.454 123.056 120.570 0.053 0.000 2.466 135 I HA 0.385 4.524 4.170 -0.052 0.000 0.289 135 I C -0.888 175.280 176.117 0.085 0.000 1.026 135 I CA -0.845 60.481 61.300 0.043 0.000 1.078 135 I CB 2.093 40.092 38.000 -0.002 0.000 1.249 135 I HN 0.293 nan 8.210 nan 0.000 0.429 136 V N 5.209 125.174 119.914 0.085 0.000 2.513 136 V HA 0.631 4.720 4.120 -0.052 0.000 0.299 136 V C -0.089 176.046 176.094 0.068 0.000 1.035 136 V CA -0.437 61.924 62.300 0.102 0.000 0.889 136 V CB 1.543 33.412 31.823 0.076 0.000 0.988 136 V HN 1.033 nan 8.190 nan 0.000 0.440 137 C N 3.656 122.998 119.300 0.071 0.000 3.321 137 C HA 0.750 5.179 4.460 -0.052 0.000 0.329 137 C C -0.221 174.808 174.990 0.064 0.000 1.394 137 C CA -1.283 57.774 59.018 0.065 0.000 1.291 137 C CB 1.818 29.596 27.740 0.063 0.000 1.606 137 C HN 1.102 nan 8.230 nan 0.000 0.463 138 R N 1.572 122.110 120.500 0.064 0.000 2.734 138 R HA 0.535 4.844 4.340 -0.052 0.000 0.266 138 R C -2.293 174.038 176.300 0.051 0.000 1.044 138 R CA -0.194 55.940 56.100 0.056 0.000 1.128 138 R CB -0.052 30.282 30.300 0.056 0.000 1.010 138 R HN 0.675 nan 8.270 nan 0.000 0.461 139 P HA 0.185 nan 4.420 nan 0.000 0.275 139 P C 0.403 177.719 177.300 0.026 0.000 1.266 139 P CA 0.569 63.691 63.100 0.036 0.000 0.793 139 P CB 0.791 32.514 31.700 0.037 0.000 1.074 140 G N 0.597 109.402 108.800 0.009 0.000 2.578 140 G HA2 -0.276 3.653 3.960 -0.052 0.000 0.232 140 G HA3 -0.276 3.653 3.960 -0.052 0.000 0.232 140 G C 1.038 175.933 174.900 -0.007 0.000 1.176 140 G CA 0.318 45.411 45.100 -0.011 0.000 0.968 140 G HN 0.650 nan 8.290 nan 0.000 0.583 141 R N 0.147 120.650 120.500 0.004 0.000 2.115 141 R HA -0.008 4.301 4.340 -0.052 0.000 0.230 141 R C 2.654 178.981 176.300 0.044 0.000 1.111 141 R CA 2.496 58.605 56.100 0.014 0.000 0.976 141 R CB -0.790 29.522 30.300 0.021 0.000 0.870 141 R HN 0.571 nan 8.270 nan 0.000 0.445 142 T N 1.067 115.659 114.554 0.064 0.000 2.720 142 T HA -0.213 4.106 4.350 -0.052 0.000 0.268 142 T C 1.599 176.350 174.700 0.084 0.000 1.037 142 T CA 1.758 63.920 62.100 0.104 0.000 1.144 142 T CB -0.160 68.769 68.868 0.103 0.000 0.864 142 T HN 0.238 nan 8.240 nan 0.000 0.444 143 M N 1.232 120.857 119.600 0.043 0.000 2.175 143 M HA -0.064 4.385 4.480 -0.052 0.000 0.264 143 M C 1.471 177.772 176.300 0.001 0.000 1.063 143 M CA 1.476 56.785 55.300 0.015 0.000 1.119 143 M CB -0.180 32.426 32.600 0.009 0.000 1.377 143 M HN -0.023 nan 8.290 nan 0.000 0.415 144 D N -0.250 120.153 120.400 0.004 0.000 2.183 144 D HA -0.073 4.536 4.640 -0.052 0.000 0.203 144 D C 2.021 178.325 176.300 0.007 0.000 0.969 144 D CA 1.224 55.221 54.000 -0.006 0.000 0.842 144 D CB -0.194 40.595 40.800 -0.019 0.000 0.957 144 D HN 0.397 nan 8.370 nan 0.000 0.484 145 L N 0.297 121.547 121.223 0.046 0.000 2.179 145 L HA -0.008 4.301 4.340 -0.052 0.000 0.208 145 L C 2.522 179.434 176.870 0.070 0.000 1.096 145 L CA 0.254 55.157 54.840 0.106 0.000 0.779 145 L CB -0.124 42.047 42.059 0.186 0.000 0.922 145 L HN 0.033 nan 8.230 nan 0.000 0.443 146 L N -0.028 121.185 121.223 -0.016 0.000 2.046 146 L HA -0.243 4.066 4.340 -0.052 0.000 0.208 146 L C 2.539 179.317 176.870 -0.152 0.000 1.077 146 L CA 1.574 56.298 54.840 -0.192 0.000 0.747 146 L CB -0.089 41.895 42.059 -0.124 0.000 0.896 146 L HN 0.380 nan 8.230 nan 0.000 0.432 147 E N -0.521 119.630 120.200 -0.082 0.000 2.047 147 E HA -0.210 4.109 4.350 -0.052 0.000 0.191 147 E C 2.164 178.729 176.600 -0.058 0.000 0.987 147 E CA 1.021 57.378 56.400 -0.071 0.000 0.799 147 E CB -0.003 29.667 29.700 -0.050 0.000 0.752 147 E HN 0.538 nan 8.360 nan 0.000 0.449 148 A N 1.714 124.517 122.820 -0.029 0.000 1.892 148 A HA -0.238 4.051 4.320 -0.052 0.000 0.218 148 A C 2.221 179.800 177.584 -0.008 0.000 1.188 148 A CA 1.363 53.398 52.037 -0.003 0.000 0.631 148 A CB -0.915 18.103 19.000 0.030 0.000 0.822 148 A HN 0.401 nan 8.150 nan 0.000 0.447 149 L N -0.710 120.494 121.223 -0.033 0.000 1.989 149 L HA -0.162 4.147 4.340 -0.052 0.000 0.211 149 L C 2.372 179.188 176.870 -0.090 0.000 1.071 149 L CA 1.895 56.697 54.840 -0.063 0.000 0.749 149 L CB -0.404 41.507 42.059 -0.245 0.000 0.890 149 L HN 0.452 nan 8.230 nan 0.000 0.431 150 L N -0.476 120.672 121.223 -0.124 0.000 2.551 150 L HA -0.156 4.153 4.340 -0.052 0.000 0.228 150 L C 2.212 179.007 176.870 -0.125 0.000 1.153 150 L CA 0.152 54.913 54.840 -0.130 0.000 0.851 150 L CB -0.187 41.789 42.059 -0.138 0.000 0.959 150 L HN 0.306 nan 8.230 nan 0.000 0.451 151 L N -0.496 120.673 121.223 -0.090 0.000 2.551 151 L HA -0.021 4.288 4.340 -0.052 0.000 0.228 151 L C 2.115 178.940 176.870 -0.075 0.000 1.153 151 L CA 0.610 55.403 54.840 -0.078 0.000 0.851 151 L CB -0.553 41.483 42.059 -0.037 0.000 0.959 151 L HN 0.292 nan 8.230 nan 0.000 0.451 152 G N -1.164 107.593 108.800 -0.072 0.000 3.088 152 G HA2 0.029 3.958 3.960 -0.052 0.000 0.217 152 G HA3 0.029 3.958 3.960 -0.052 0.000 0.217 152 G C 0.547 175.394 174.900 -0.089 0.000 1.159 152 G CA -0.267 44.800 45.100 -0.056 0.000 0.760 152 G HN 0.189 nan 8.290 nan 0.000 0.550 153 N N 0.708 119.321 118.700 -0.145 0.000 2.443 153 N HA 0.268 4.977 4.740 -0.052 0.000 0.293 153 N C -0.422 174.884 175.510 -0.340 0.000 1.159 153 N CA -0.548 52.388 53.050 -0.190 0.000 0.904 153 N CB 1.301 39.682 38.487 -0.177 0.000 1.214 153 N HN -0.112 nan 8.380 nan 0.000 0.513 154 K N 1.471 121.649 120.400 -0.369 0.000 2.155 154 K HA 0.292 4.581 4.320 -0.052 0.000 0.240 154 K C -0.677 175.314 176.600 -1.016 0.000 1.193 154 K CA -0.124 55.751 56.287 -0.687 0.000 1.104 154 K CB -0.235 32.149 32.500 -0.194 0.000 1.558 154 K HN 0.216 nan 8.250 nan 0.000 0.313 155 V N 1.796 120.930 119.914 -1.300 0.000 2.971 155 V HA 0.173 4.262 4.120 -0.052 0.000 0.309 155 V C -0.433 175.292 176.094 -0.614 0.000 1.130 155 V CA -1.043 60.832 62.300 -0.709 0.000 0.964 155 V CB 2.399 34.023 31.823 -0.332 0.000 1.029 155 V HN 0.575 nan 8.190 nan 0.000 0.427 156 H N 3.761 122.784 119.070 -0.079 0.000 2.582 156 H HA 0.564 5.089 4.556 -0.051 0.000 0.345 156 H C -0.537 174.732 175.328 -0.099 0.000 1.104 156 H CA 0.031 56.093 56.048 0.022 0.000 1.390 156 H CB 1.410 31.223 29.762 0.084 0.000 1.461 156 H HN 0.401 nan 8.280 nan 0.000 0.551 157 I N 3.644 124.235 120.570 0.037 0.000 2.418 157 I HA 0.203 4.342 4.170 -0.052 0.000 0.287 157 I C -0.204 175.840 176.117 -0.122 0.000 1.008 157 I CA -0.878 60.376 61.300 -0.076 0.000 1.104 157 I CB 1.360 39.313 38.000 -0.078 0.000 1.264 157 I HN 0.169 nan 8.210 nan 0.000 0.438 158 K N 7.110 127.386 120.400 -0.207 0.000 2.274 158 K HA 0.618 4.907 4.320 -0.052 0.000 0.262 158 K C -0.613 175.818 176.600 -0.281 0.000 0.961 158 K CA -0.710 55.417 56.287 -0.267 0.000 0.833 158 K CB 2.530 34.868 32.500 -0.270 0.000 1.102 158 K HN 0.577 nan 8.250 nan 0.000 0.436 159 R N 1.512 121.790 120.500 -0.370 0.000 2.732 159 R HA 0.383 4.692 4.340 -0.052 0.000 0.278 159 R C -0.384 175.594 176.300 -0.537 0.000 0.976 159 R CA -0.651 55.272 56.100 -0.294 0.000 0.963 159 R CB 1.126 31.317 30.300 -0.182 0.000 1.150 159 R HN 0.575 nan 8.270 nan 0.000 0.478 160 Y N 0.488 120.648 120.300 -0.234 0.000 2.634 160 Y HA 0.150 4.669 4.550 -0.052 0.000 0.292 160 Y C 0.018 175.610 175.900 -0.513 0.000 0.996 160 Y CA -0.469 57.470 58.100 -0.267 0.000 1.165 160 Y CB 0.584 39.058 38.460 0.025 0.000 1.194 160 Y HN 0.618 nan 8.280 nan 0.000 0.585 161 D N -2.112 117.980 120.400 -0.514 0.000 2.594 161 D HA 0.183 4.792 4.640 -0.052 0.000 0.256 161 D C 1.459 177.417 176.300 -0.569 0.000 1.393 161 D CA 0.173 53.925 54.000 -0.412 0.000 0.797 161 D CB 0.161 40.921 40.800 -0.067 0.000 1.110 161 D HN 0.272 nan 8.370 nan 0.000 0.495 162 G N 0.226 108.497 108.800 -0.882 0.000 2.180 162 G HA2 -0.301 3.628 3.960 -0.052 0.000 0.263 162 G HA3 -0.301 3.628 3.960 -0.052 0.000 0.263 162 G C -0.117 174.431 174.900 -0.586 0.000 0.989 162 G CA 0.914 45.652 45.100 -0.603 0.000 0.692 162 G HN 0.653 nan 8.290 nan 0.000 0.526 163 H N -1.097 117.878 119.070 -0.159 0.000 2.907 163 H HA 0.837 5.362 4.556 -0.052 0.000 0.361 163 H C 0.092 175.364 175.328 -0.093 0.000 1.194 163 H CA -0.113 55.879 56.048 -0.092 0.000 1.152 163 H CB 2.394 32.114 29.762 -0.070 0.000 1.867 163 H HN 0.688 nan 8.280 nan 0.000 0.561 164 S N -0.031 115.725 115.700 0.093 0.000 2.735 164 S HA 0.243 4.682 4.470 -0.052 0.000 0.276 164 S C -1.896 172.713 174.600 0.015 0.000 0.957 164 S CA -0.692 57.519 58.200 0.018 0.000 0.933 164 S CB -0.025 63.161 63.200 -0.023 0.000 1.182 164 S HN 0.542 nan 8.310 nan 0.000 0.459 174 F N 0.972 120.817 119.950 -0.175 0.000 2.443 174 F HA 0.247 4.744 4.527 -0.050 0.000 0.335 174 F C 2.064 177.845 175.800 -0.031 0.000 1.104 174 F CA -0.751 57.106 58.000 -0.238 0.000 1.013 174 F CB 1.725 40.407 39.000 -0.532 0.000 1.136 174 F HN -0.127 nan 8.300 nan 0.000 0.470 175 S N 0.138 115.952 115.700 0.190 0.000 2.423 175 S HA -0.123 4.316 4.470 -0.052 0.000 0.231 175 S C 0.674 175.386 174.600 0.188 0.000 1.014 175 S CA 0.021 58.320 58.200 0.165 0.000 0.965 175 S CB -0.262 63.013 63.200 0.126 0.000 0.785 175 S HN 0.633 nan 8.310 nan 0.000 0.495 176 C N 3.003 122.405 119.300 0.170 0.000 2.303 176 C HA 0.726 5.156 4.460 -0.052 0.000 0.326 176 C C -0.067 175.015 174.990 0.154 0.000 1.285 176 C CA -0.384 58.726 59.018 0.154 0.000 1.675 176 C CB 0.254 28.055 27.740 0.102 0.000 2.289 176 C HN 0.438 nan 8.230 nan 0.000 0.512 177 T N 5.394 120.056 114.554 0.181 0.000 2.797 177 T HA 0.527 4.846 4.350 -0.052 0.000 0.279 177 T C -0.545 174.165 174.700 0.018 0.000 0.991 177 T CA -0.322 61.840 62.100 0.103 0.000 0.979 177 T CB 1.445 70.345 68.868 0.054 0.000 0.943 177 T HN 0.613 nan 8.240 nan 0.000 0.444 178 V N 4.207 124.075 119.914 -0.077 0.000 2.370 178 V HA 0.360 4.449 4.120 -0.052 0.000 0.283 178 V C -0.650 175.344 176.094 -0.167 0.000 1.023 178 V CA -0.901 61.378 62.300 -0.035 0.000 0.857 178 V CB 0.814 32.617 31.823 -0.032 0.000 0.985 178 V HN 0.868 nan 8.190 nan 0.000 0.443 179 H N 4.597 123.655 119.070 -0.019 0.000 2.488 179 H HA 0.604 5.128 4.556 -0.052 0.000 0.322 179 H C -0.463 174.575 175.328 -0.484 0.000 1.078 179 H CA -0.527 55.411 56.048 -0.183 0.000 1.260 179 H CB 1.044 30.695 29.762 -0.185 0.000 1.425 179 H HN 0.500 nan 8.280 nan 0.000 0.471 180 L N 4.387 125.411 121.223 -0.331 0.000 2.265 180 L HA 0.399 4.708 4.340 -0.052 0.000 0.289 180 L C -0.841 175.803 176.870 -0.376 0.000 1.033 180 L CA -0.448 54.218 54.840 -0.289 0.000 0.814 180 L CB 0.222 42.204 42.059 -0.128 0.000 1.203 180 L HN 0.413 nan 8.230 nan 0.000 0.423 181 F N 0.601 120.561 119.950 0.017 0.000 2.508 181 F HA 0.392 4.888 4.527 -0.052 0.000 0.325 181 F C 0.724 176.507 175.800 -0.029 0.000 1.090 181 F CA -0.604 57.371 58.000 -0.041 0.000 0.945 181 F CB 2.078 40.997 39.000 -0.136 0.000 1.156 181 F HN 0.339 nan 8.300 nan 0.000 0.463 182 S N 0.307 116.106 115.700 0.165 0.000 2.580 182 S HA 0.214 4.653 4.470 -0.052 0.000 0.274 182 S C 0.980 175.626 174.600 0.077 0.000 1.329 182 S CA -0.097 58.157 58.200 0.091 0.000 1.036 182 S CB 0.606 63.841 63.200 0.058 0.000 0.919 182 S HN 0.741 nan 8.310 nan 0.000 0.515 183 S N 2.471 118.207 115.700 0.059 0.000 2.524 183 S HA 0.208 4.647 4.470 -0.052 0.000 0.216 183 S C 0.433 175.053 174.600 0.034 0.000 0.987 183 S CA -0.162 58.065 58.200 0.044 0.000 0.909 183 S CB -0.152 63.075 63.200 0.046 0.000 0.781 183 S HN 0.805 nan 8.310 nan 0.000 0.521 184 E N 1.641 121.861 120.200 0.034 0.000 2.651 184 E HA 0.473 4.793 4.350 -0.052 0.000 0.213 184 E C -0.011 176.603 176.600 0.023 0.000 1.028 184 E CA -0.398 56.019 56.400 0.029 0.000 1.183 184 E CB 0.356 30.075 29.700 0.032 0.000 1.188 184 E HN 0.572 nan 8.360 nan 0.000 0.444 185 G N 0.691 109.500 108.800 0.014 0.000 3.225 185 G HA2 -0.168 3.761 3.960 -0.052 0.000 0.686 185 G HA3 -0.168 3.761 3.960 -0.052 0.000 0.686 185 G C -0.050 174.834 174.900 -0.026 0.000 1.105 185 G CA -0.827 44.272 45.100 -0.001 0.000 0.831 185 G HN 0.203 nan 8.290 nan 0.000 0.578 186 I N 1.298 121.807 120.570 -0.102 0.000 3.025 186 I HA 0.313 4.452 4.170 -0.052 0.000 0.236 186 I C 1.312 177.335 176.117 -0.157 0.000 1.063 186 I CA 0.575 61.744 61.300 -0.218 0.000 1.476 186 I CB 0.056 37.701 38.000 -0.592 0.000 1.331 186 I HN 0.814 nan 8.210 nan 0.000 0.457 187 N N 0.144 118.717 118.700 -0.213 0.000 3.535 187 N HA -0.158 4.551 4.740 -0.052 0.000 0.261 187 N C -0.163 175.354 175.510 0.012 0.000 1.045 187 N CA 0.058 53.091 53.050 -0.029 0.000 0.674 187 N CB -1.655 36.891 38.487 0.099 0.000 1.194 187 N HN 0.168 nan 8.380 nan 0.000 0.596 188 F N -0.195 119.831 119.950 0.127 0.000 2.699 188 F HA 0.043 4.539 4.527 -0.052 0.000 0.298 188 F C 2.462 178.327 175.800 0.108 0.000 1.154 188 F CA 1.591 59.683 58.000 0.154 0.000 1.457 188 F CB -0.006 39.031 39.000 0.061 0.000 1.106 188 F HN 0.533 nan 8.300 nan 0.000 0.585 189 T N -3.592 111.068 114.554 0.178 0.000 3.037 189 T HA 0.027 4.346 4.350 -0.052 0.000 0.251 189 T C 1.771 176.460 174.700 -0.018 0.000 1.079 189 T CA 0.267 62.417 62.100 0.083 0.000 1.067 189 T CB 0.005 68.901 68.868 0.046 0.000 0.948 189 T HN 0.231 nan 8.240 nan 0.000 0.496 190 K N -0.174 120.156 120.400 -0.116 0.000 2.348 190 K HA 0.180 4.469 4.320 -0.052 0.000 0.194 190 K C -0.811 175.354 176.600 -0.726 0.000 1.052 190 K CA 0.050 56.072 56.287 -0.441 0.000 1.004 190 K CB 0.541 32.683 32.500 -0.596 0.000 0.873 190 K HN 0.449 nan 8.250 nan 0.000 0.523 191 Y N 1.214 121.606 120.300 0.155 0.000 2.609 191 Y HA 0.355 4.874 4.550 -0.051 0.000 0.350 191 Y C -2.638 173.525 175.900 0.439 0.000 1.050 191 Y CA -2.997 55.247 58.100 0.239 0.000 1.290 191 Y CB 1.044 39.640 38.460 0.226 0.000 1.094 191 Y HN 0.016 nan 8.280 nan 0.000 0.583 192 P HA 0.163 nan 4.420 nan 0.000 0.276 192 P C -0.170 177.524 177.300 0.656 0.000 1.244 192 P CA -0.419 63.002 63.100 0.535 0.000 0.801 192 P CB 1.105 33.003 31.700 0.329 0.000 1.006 193 I N 2.252 123.200 120.570 0.629 0.000 2.517 193 I HA 0.052 4.191 4.170 -0.052 0.000 0.285 193 I C 1.665 178.034 176.117 0.420 0.000 1.106 193 I CA 0.385 62.024 61.300 0.566 0.000 1.402 193 I CB -0.202 37.950 38.000 0.253 0.000 1.399 193 I HN 0.586 nan 8.210 nan 0.000 0.535 194 K N 4.057 124.700 120.400 0.404 0.000 2.186 194 K HA -0.093 4.196 4.320 -0.052 0.000 0.202 194 K C 1.967 178.702 176.600 0.225 0.000 1.052 194 K CA 0.866 57.315 56.287 0.269 0.000 0.965 194 K CB 0.321 32.950 32.500 0.215 0.000 0.746 194 K HN 0.646 nan 8.250 nan 0.000 0.457 195 S N 0.910 116.755 115.700 0.242 0.000 2.411 195 S HA -0.366 4.073 4.470 -0.052 0.000 0.293 195 S C 0.803 175.481 174.600 0.130 0.000 1.146 195 S CA 3.349 61.641 58.200 0.153 0.000 1.337 195 S CB -0.208 62.916 63.200 -0.127 0.000 1.258 195 S HN 0.589 nan 8.310 nan 0.000 0.453 196 K N -1.777 118.731 120.400 0.180 0.000 3.576 196 K HA -0.160 4.129 4.320 -0.052 0.000 0.266 196 K C -0.075 176.575 176.600 0.082 0.000 0.969 196 K CA 0.849 57.206 56.287 0.117 0.000 1.137 196 K CB -1.701 30.840 32.500 0.069 0.000 1.294 196 K HN 0.632 nan 8.250 nan 0.000 0.536 197 A N 1.369 124.232 122.820 0.071 0.000 2.386 197 A HA 0.729 5.018 4.320 -0.052 0.000 0.308 197 A C -0.282 177.267 177.584 -0.059 0.000 1.128 197 A CA -0.745 51.295 52.037 0.005 0.000 0.789 197 A CB 0.916 19.914 19.000 -0.004 0.000 1.325 197 A HN 0.209 nan 8.150 nan 0.000 0.437 198 R N -0.510 119.957 120.500 -0.056 0.000 2.873 198 R HA 0.142 4.451 4.340 -0.052 0.000 0.267 198 R C -1.282 174.837 176.300 -0.302 0.000 1.009 198 R CA 0.471 56.510 56.100 -0.102 0.000 1.152 198 R CB -0.025 30.258 30.300 -0.029 0.000 1.047 198 R HN 0.469 nan 8.270 nan 0.000 0.470 199 F N 0.696 120.631 119.950 -0.026 0.000 2.405 199 F HA 0.120 4.617 4.527 -0.051 0.000 0.355 199 F C 1.300 177.106 175.800 0.011 0.000 1.121 199 F CA -0.451 57.529 58.000 -0.033 0.000 1.112 199 F CB 0.982 39.931 39.000 -0.085 0.000 1.126 199 F HN 0.444 nan 8.300 nan 0.000 0.481 200 D N 2.719 123.237 120.400 0.198 0.000 2.224 200 D HA -0.061 4.549 4.640 -0.052 0.000 0.205 200 D C 0.598 176.981 176.300 0.140 0.000 0.965 200 D CA 1.317 55.385 54.000 0.114 0.000 0.852 200 D CB 0.270 41.116 40.800 0.076 0.000 0.947 200 D HN 0.530 nan 8.370 nan 0.000 0.494 201 M N -1.153 118.567 119.600 0.200 0.000 2.520 201 M HA 0.418 4.867 4.480 -0.052 0.000 0.280 201 M C -2.116 174.273 176.300 0.149 0.000 1.232 201 M CA -0.902 54.520 55.300 0.203 0.000 0.892 201 M CB 2.923 35.694 32.600 0.285 0.000 1.728 201 M HN -0.227 nan 8.290 nan 0.000 0.475 202 L N 3.409 124.688 121.223 0.093 0.000 2.298 202 L HA 0.667 4.976 4.340 -0.052 0.000 0.284 202 L C -1.536 175.352 176.870 0.030 0.000 1.013 202 L CA -0.646 54.208 54.840 0.023 0.000 0.824 202 L CB 1.280 43.317 42.059 -0.037 0.000 1.221 202 L HN 0.766 nan 8.230 nan 0.000 0.418 203 I N 4.172 124.764 120.570 0.037 0.000 2.353 203 I HA 0.261 4.400 4.170 -0.052 0.000 0.293 203 I C -0.578 175.554 176.117 0.025 0.000 0.992 203 I CA -0.538 60.783 61.300 0.034 0.000 1.268 203 I CB 1.374 39.401 38.000 0.045 0.000 1.387 203 I HN 0.579 nan 8.210 nan 0.000 0.478 204 C N 6.681 125.994 119.300 0.021 0.000 2.239 204 C HA 0.226 4.655 4.460 -0.052 0.000 0.325 204 C C 1.385 176.404 174.990 0.048 0.000 1.231 204 C CA -0.506 58.531 59.018 0.031 0.000 1.652 204 C CB 0.417 28.171 27.740 0.023 0.000 2.284 204 C HN 0.759 nan 8.230 nan 0.000 0.499 205 L N 2.923 124.181 121.223 0.057 0.000 2.049 205 L HA 0.087 4.396 4.340 -0.052 0.000 0.203 205 L C 1.047 177.976 176.870 0.098 0.000 1.074 205 L CA 2.033 56.921 54.840 0.079 0.000 0.749 205 L CB -0.095 42.012 42.059 0.080 0.000 0.907 205 L HN 0.725 nan 8.230 nan 0.000 0.439 206 D N -2.960 117.494 120.400 0.090 0.000 2.467 206 D HA 0.174 4.783 4.640 -0.052 0.000 0.245 206 D C 0.374 176.723 176.300 0.081 0.000 1.038 206 D CA 0.273 54.327 54.000 0.090 0.000 1.038 206 D CB 0.862 41.716 40.800 0.090 0.000 1.278 206 D HN 0.047 nan 8.370 nan 0.000 0.564 207 T N -3.763 110.844 114.554 0.088 0.000 3.252 207 T HA -0.035 4.284 4.350 -0.052 0.000 0.250 207 T C 1.340 176.088 174.700 0.080 0.000 1.123 207 T CA 0.297 62.452 62.100 0.092 0.000 1.006 207 T CB -0.294 68.643 68.868 0.116 0.000 0.992 207 T HN 0.366 nan 8.240 nan 0.000 0.547 208 T N 1.424 116.020 114.554 0.070 0.000 3.043 208 T HA 0.159 4.478 4.350 -0.052 0.000 0.263 208 T C 0.654 175.383 174.700 0.049 0.000 1.094 208 T CA 0.058 62.194 62.100 0.059 0.000 1.127 208 T CB -0.321 68.582 68.868 0.058 0.000 0.905 208 T HN 0.304 nan 8.240 nan 0.000 0.490 209 V N 3.178 123.121 119.914 0.048 0.000 2.508 209 V HA 0.236 4.325 4.120 -0.052 0.000 0.281 209 V C 0.011 176.120 176.094 0.025 0.000 1.041 209 V CA -0.681 61.639 62.300 0.035 0.000 1.016 209 V CB 1.041 32.883 31.823 0.032 0.000 0.984 209 V HN 0.290 nan 8.190 nan 0.000 0.478 210 D N 3.576 123.985 120.400 0.016 0.000 2.454 210 D HA 0.194 4.803 4.640 -0.052 0.000 0.225 210 D C 1.302 177.600 176.300 -0.005 0.000 1.081 210 D CA -0.126 53.876 54.000 0.005 0.000 0.864 210 D CB 1.573 42.376 40.800 0.003 0.000 1.040 210 D HN 0.677 nan 8.370 nan 0.000 0.517 211 T N -0.268 114.277 114.554 -0.014 0.000 3.072 211 T HA -0.134 4.185 4.350 -0.052 0.000 0.266 211 T C 1.642 176.326 174.700 -0.025 0.000 1.127 211 T CA 1.024 63.109 62.100 -0.026 0.000 1.107 211 T CB -0.158 68.686 68.868 -0.040 0.000 0.910 211 T HN 0.248 nan 8.240 nan 0.000 0.513 212 S N -0.445 115.242 115.700 -0.021 0.000 2.501 212 S HA 0.131 4.570 4.470 -0.052 0.000 0.220 212 S C 0.926 175.521 174.600 -0.008 0.000 0.997 212 S CA -0.469 57.719 58.200 -0.020 0.000 0.919 212 S CB -0.402 62.783 63.200 -0.025 0.000 0.778 212 S HN 0.561 nan 8.310 nan 0.000 0.523 213 Q N 1.862 121.660 119.800 -0.002 0.000 2.474 213 Q HA 0.191 4.500 4.340 -0.052 0.000 0.256 213 Q C 1.258 177.270 176.000 0.021 0.000 1.048 213 Q CA 0.262 56.071 55.803 0.009 0.000 0.922 213 Q CB 0.581 29.326 28.738 0.013 0.000 1.288 213 Q HN 0.378 nan 8.270 nan 0.000 0.484 214 K N 1.404 121.821 120.400 0.029 0.000 2.097 214 K HA -0.177 4.112 4.320 -0.052 0.000 0.205 214 K C 0.878 177.529 176.600 0.085 0.000 1.050 214 K CA 1.706 58.019 56.287 0.043 0.000 0.938 214 K CB 0.061 32.579 32.500 0.029 0.000 0.718 214 K HN 0.794 nan 8.250 nan 0.000 0.442 215 D N 0.508 120.971 120.400 0.105 0.000 2.144 215 D HA -0.175 4.434 4.640 -0.052 0.000 0.200 215 D C 1.847 178.250 176.300 0.171 0.000 0.978 215 D CA 0.938 55.064 54.000 0.211 0.000 0.833 215 D CB -0.296 40.618 40.800 0.189 0.000 0.961 215 D HN 0.245 nan 8.370 nan 0.000 0.470 216 I N 0.804 121.406 120.570 0.054 0.000 2.500 216 I HA -0.152 3.987 4.170 -0.052 0.000 0.252 216 I C 2.500 178.600 176.117 -0.028 0.000 1.142 216 I CA 0.672 61.956 61.300 -0.028 0.000 1.451 216 I CB -0.294 37.683 38.000 -0.039 0.000 1.093 216 I HN -0.159 nan 8.210 nan 0.000 0.430 217 Q N -0.575 119.234 119.800 0.015 0.000 2.291 217 Q HA -0.213 4.096 4.340 -0.052 0.000 0.205 217 Q C 2.132 178.156 176.000 0.041 0.000 0.970 217 Q CA 1.433 57.245 55.803 0.014 0.000 0.876 217 Q CB -0.389 28.362 28.738 0.021 0.000 0.935 217 Q HN 0.651 nan 8.270 nan 0.000 0.455 218 Y N 0.884 121.144 120.300 -0.067 0.000 2.163 218 Y HA -0.187 4.332 4.550 -0.051 0.000 0.288 218 Y C 2.037 177.891 175.900 -0.078 0.000 1.136 218 Y CA 1.149 59.189 58.100 -0.101 0.000 1.147 218 Y CB -0.177 38.172 38.460 -0.186 0.000 0.987 218 Y HN -0.020 nan 8.280 nan 0.000 0.509 219 L N 0.117 121.129 121.223 -0.352 0.000 2.046 219 L HA -0.254 4.056 4.340 -0.052 0.000 0.208 219 L C 2.357 179.160 176.870 -0.112 0.000 1.077 219 L CA 1.260 55.864 54.840 -0.393 0.000 0.747 219 L CB -0.656 41.063 42.059 -0.566 0.000 0.896 219 L HN 0.322 nan 8.230 nan 0.000 0.432 220 L N -0.780 120.386 121.223 -0.094 0.000 2.275 220 L HA -0.153 4.156 4.340 -0.052 0.000 0.215 220 L C 0.791 177.663 176.870 0.003 0.000 1.119 220 L CA 0.857 55.684 54.840 -0.023 0.000 0.790 220 L CB -0.221 41.816 42.059 -0.037 0.000 0.919 220 L HN 0.349 nan 8.230 nan 0.000 0.443 221 Q N -1.389 118.396 119.800 -0.024 0.000 2.788 221 Q HA 0.097 4.406 4.340 -0.052 0.000 0.285 221 Q C -0.523 175.454 176.000 -0.039 0.000 1.063 221 Q CA -0.180 55.608 55.803 -0.024 0.000 0.958 221 Q CB 0.611 29.333 28.738 -0.027 0.000 1.211 221 Q HN 0.134 nan 8.270 nan 0.000 0.478 222 Y N 1.193 121.383 120.300 -0.183 0.000 2.493 222 Y HA 0.307 4.827 4.550 -0.051 0.000 0.275 222 Y C 0.020 175.806 175.900 -0.190 0.000 1.183 222 Y CA 0.322 58.266 58.100 -0.260 0.000 1.258 222 Y CB 0.411 38.644 38.460 -0.379 0.000 1.108 222 Y HN 0.277 nan 8.280 nan 0.000 0.521 234 P HA 0.462 nan 4.420 nan 0.000 0.271 234 P C -0.630 176.707 177.300 0.060 0.000 1.216 234 P CA 0.159 63.340 63.100 0.134 0.000 0.771 234 P CB 0.400 32.387 31.700 0.478 0.000 0.864 235 I N 2.613 123.123 120.570 -0.100 0.000 2.315 235 I HA 0.287 4.426 4.170 -0.052 0.000 0.291 235 I C 0.073 176.087 176.117 -0.172 0.000 1.006 235 I CA -0.758 60.473 61.300 -0.114 0.000 1.265 235 I CB 1.556 39.465 38.000 -0.152 0.000 1.387 235 I HN 0.066 nan 8.210 nan 0.000 0.475 236 V N 7.945 127.803 119.914 -0.093 0.000 2.448 236 V HA 0.505 4.595 4.120 -0.052 0.000 0.295 236 V C -0.390 175.664 176.094 -0.067 0.000 1.025 236 V CA -0.527 61.680 62.300 -0.154 0.000 0.859 236 V CB 1.420 33.166 31.823 -0.128 0.000 0.988 236 V HN 0.704 nan 8.190 nan 0.000 0.431 237 R N 7.192 127.661 120.500 -0.052 0.000 2.265 237 R HA 0.530 4.839 4.340 -0.052 0.000 0.328 237 R C -0.950 175.383 176.300 0.054 0.000 0.969 237 R CA -0.694 55.419 56.100 0.021 0.000 0.832 237 R CB 1.346 31.674 30.300 0.047 0.000 1.139 237 R HN 0.641 nan 8.270 nan 0.000 0.457 238 L N 3.986 125.243 121.223 0.057 0.000 2.385 238 L HA 0.219 4.528 4.340 -0.052 0.000 0.281 238 L C -0.361 176.559 176.870 0.085 0.000 1.106 238 L CA -0.459 54.420 54.840 0.065 0.000 0.856 238 L CB 0.710 42.814 42.059 0.075 0.000 1.186 238 L HN 0.359 nan 8.230 nan 0.000 0.453 239 V N 3.462 123.422 119.914 0.076 0.000 2.376 239 V HA 0.377 4.466 4.120 -0.052 0.000 0.287 239 V C 0.562 176.698 176.094 0.070 0.000 1.015 239 V CA -0.743 61.626 62.300 0.115 0.000 0.834 239 V CB 1.572 33.534 31.823 0.232 0.000 1.001 239 V HN 0.832 nan 8.190 nan 0.000 0.428 240 A N 7.032 129.903 122.820 0.085 0.000 2.484 240 A HA 0.448 4.737 4.320 -0.052 0.000 0.268 240 A C 0.387 178.044 177.584 0.122 0.000 1.114 240 A CA -0.293 51.783 52.037 0.065 0.000 0.780 240 A CB -0.228 18.802 19.000 0.049 0.000 1.061 240 A HN 0.723 nan 8.150 nan 0.000 0.505 241 I N 2.015 122.648 120.570 0.104 0.000 2.710 241 I HA -0.014 4.125 4.170 -0.052 0.000 0.286 241 I C 0.358 176.653 176.117 0.298 0.000 1.181 241 I CA 0.224 61.675 61.300 0.252 0.000 1.430 241 I CB -0.688 37.418 38.000 0.177 0.000 1.367 241 I HN 0.803 nan 8.210 nan 0.000 0.577 242 N N 1.701 120.706 118.700 0.509 0.000 2.800 242 N HA -0.178 4.531 4.740 -0.052 0.000 0.250 242 N C 0.252 175.836 175.510 0.124 0.000 1.078 242 N CA 1.238 54.399 53.050 0.185 0.000 0.804 242 N CB -1.188 37.364 38.487 0.108 0.000 1.135 242 N HN 0.934 nan 8.380 nan 0.000 0.565 243 S N -0.709 115.097 115.700 0.177 0.000 2.758 243 S HA 0.586 5.025 4.470 -0.052 0.000 0.292 243 S C 1.438 176.121 174.600 0.137 0.000 1.131 243 S CA -0.483 57.787 58.200 0.116 0.000 0.997 243 S CB 1.631 64.885 63.200 0.090 0.000 1.111 243 S HN -0.007 nan 8.310 nan 0.000 0.552 244 I N 1.280 121.905 120.570 0.093 0.000 2.248 244 I HA -0.186 3.954 4.170 -0.052 0.000 0.248 244 I C 1.390 177.592 176.117 0.142 0.000 1.107 244 I CA 1.857 63.214 61.300 0.096 0.000 1.373 244 I CB -0.928 37.101 38.000 0.049 0.000 1.055 244 I HN 0.688 nan 8.210 nan 0.000 0.418 245 D N -0.608 119.882 120.400 0.150 0.000 2.092 245 D HA -0.283 4.326 4.640 -0.052 0.000 0.193 245 D C 2.132 178.581 176.300 0.248 0.000 0.994 245 D CA 2.042 56.147 54.000 0.175 0.000 0.828 245 D CB -0.600 40.293 40.800 0.155 0.000 0.963 245 D HN 0.628 nan 8.370 nan 0.000 0.450 246 H N -0.680 118.484 119.070 0.156 0.000 2.421 246 H HA -0.096 4.423 4.556 -0.062 0.000 0.298 246 H C 1.867 177.276 175.328 0.135 0.000 1.087 246 H CA 1.157 57.304 56.048 0.165 0.000 1.330 246 H CB 0.202 30.067 29.762 0.173 0.000 1.388 246 H HN 0.142 nan 8.280 nan 0.000 0.526 247 C N 0.034 119.499 119.300 0.275 0.000 2.476 247 C HA -0.010 4.419 4.460 -0.052 0.000 0.278 247 C C 2.723 177.923 174.990 0.349 0.000 1.274 247 C CA 0.480 59.675 59.018 0.294 0.000 1.713 247 C CB -0.749 27.151 27.740 0.267 0.000 2.039 247 C HN 0.599 nan 8.230 nan 0.000 0.484 248 R N 0.373 121.027 120.500 0.255 0.000 2.073 248 R HA -0.092 4.217 4.340 -0.052 0.000 0.234 248 R C 2.258 178.752 176.300 0.323 0.000 1.134 248 R CA 1.110 57.377 56.100 0.279 0.000 0.952 248 R CB -0.520 29.930 30.300 0.250 0.000 0.850 248 R HN 0.385 nan 8.270 nan 0.000 0.433 249 L N -0.004 121.365 121.223 0.244 0.000 1.970 249 L HA -0.220 4.090 4.340 -0.052 0.000 0.212 249 L C 2.261 179.201 176.870 0.116 0.000 1.071 249 L CA 1.831 56.770 54.840 0.166 0.000 0.751 249 L CB -0.872 41.274 42.059 0.144 0.000 0.889 249 L HN 0.140 nan 8.230 nan 0.000 0.432 250 F N -0.251 119.676 119.950 -0.037 0.000 2.113 250 F HA -0.246 4.255 4.527 -0.044 0.000 0.297 250 F C 2.229 177.873 175.800 -0.260 0.000 1.103 250 F CA 1.442 59.300 58.000 -0.237 0.000 1.248 250 F CB -0.343 38.411 39.000 -0.410 0.000 0.999 250 F HN -0.036 nan 8.300 nan 0.000 0.475 251 F N 0.621 120.664 119.950 0.155 0.000 2.558 251 F HA 0.162 4.658 4.527 -0.052 0.000 0.298 251 F C 2.545 178.486 175.800 0.235 0.000 1.119 251 F CA 0.775 58.835 58.000 0.100 0.000 1.451 251 F CB -1.359 37.801 39.000 0.267 0.000 1.091 251 F HN 0.050 nan 8.300 nan 0.000 0.563 252 G N 0.417 109.483 108.800 0.443 0.000 2.432 252 G HA2 -0.208 3.721 3.960 -0.052 0.000 0.219 252 G HA3 -0.208 3.721 3.960 -0.052 0.000 0.219 252 G C 1.661 176.574 174.900 0.020 0.000 1.135 252 G CA 0.650 45.932 45.100 0.302 0.000 0.767 252 G HN 0.278 nan 8.290 nan 0.000 0.550 253 K N 0.259 120.592 120.400 -0.111 0.000 1.993 253 K HA 0.012 4.301 4.320 -0.052 0.000 0.220 253 K C 2.236 178.680 176.600 -0.260 0.000 1.028 253 K CA 0.756 56.913 56.287 -0.218 0.000 0.994 253 K CB -0.333 31.958 32.500 -0.348 0.000 0.788 253 K HN -0.183 nan 8.250 nan 0.000 0.445 254 K N 0.211 120.326 120.400 -0.474 0.000 2.413 254 K HA -0.247 4.042 4.320 -0.052 0.000 0.205 254 K C 1.996 178.192 176.600 -0.672 0.000 0.830 254 K CA 2.280 58.110 56.287 -0.762 0.000 0.991 254 K CB -0.757 31.044 32.500 -1.166 0.000 1.171 254 K HN 0.297 nan 8.250 nan 0.000 0.553 255 F N -0.946 119.084 119.950 0.134 0.000 2.752 255 F HA 0.228 4.723 4.527 -0.053 0.000 0.310 255 F C 0.459 176.275 175.800 0.027 0.000 1.097 255 F CA -0.349 57.720 58.000 0.115 0.000 1.238 255 F CB 0.036 39.154 39.000 0.196 0.000 1.061 255 F HN 0.147 nan 8.300 nan 0.000 0.591 256 D N 1.138 121.586 120.400 0.080 0.000 10.226 256 D HA -0.222 4.387 4.640 -0.052 0.000 0.359 256 D C 0.206 176.364 176.300 -0.236 0.000 2.990 256 D CA 0.987 54.919 54.000 -0.112 0.000 2.347 256 D CB 0.206 40.969 40.800 -0.061 0.000 1.140 256 D HN 0.269 nan 8.370 nan 0.000 1.059 257 K N -1.277 118.964 120.400 -0.264 0.000 2.104 257 K HA -0.245 4.044 4.320 -0.052 0.000 0.393 257 K C -0.197 176.229 176.600 -0.290 0.000 1.666 257 K CA 1.305 57.461 56.287 -0.217 0.000 0.850 257 K CB -0.666 31.777 32.500 -0.096 0.000 1.151 257 K HN 0.602 nan 8.250 nan 0.000 0.823 258 N N 1.083 119.710 118.700 -0.120 0.000 2.623 258 N HA 0.012 4.721 4.740 -0.052 0.000 0.263 258 N C -0.192 175.333 175.510 0.026 0.000 1.218 258 N CA 0.189 53.223 53.050 -0.027 0.000 0.949 258 N CB 0.403 38.889 38.487 -0.001 0.000 1.270 258 N HN 0.368 nan 8.380 nan 0.000 0.507 259 S N 0.424 116.141 115.700 0.029 0.000 2.572 259 S HA 0.007 4.446 4.470 -0.052 0.000 0.267 259 S C 1.638 176.277 174.600 0.066 0.000 1.361 259 S CA -0.249 57.991 58.200 0.067 0.000 1.009 259 S CB 1.354 64.633 63.200 0.133 0.000 0.888 259 S HN 0.441 nan 8.310 nan 0.000 0.553 260 R N 1.522 122.017 120.500 -0.008 0.000 2.082 260 R HA -0.100 4.209 4.340 -0.052 0.000 0.228 260 R C 2.018 178.247 176.300 -0.119 0.000 1.140 260 R CA 2.272 58.331 56.100 -0.069 0.000 0.920 260 R CB -0.526 29.705 30.300 -0.114 0.000 0.828 260 R HN 0.871 nan 8.270 nan 0.000 0.430 261 E N -0.703 119.343 120.200 -0.256 0.000 2.333 261 E HA -0.236 4.083 4.350 -0.052 0.000 0.198 261 E C 1.620 177.896 176.600 -0.540 0.000 1.007 261 E CA 0.957 57.021 56.400 -0.560 0.000 0.845 261 E CB -0.250 28.789 29.700 -1.101 0.000 0.766 261 E HN 0.492 nan 8.360 nan 0.000 0.507 262 Y N 1.535 121.685 120.300 -0.250 0.000 2.084 262 Y HA -0.198 4.322 4.550 -0.050 0.000 0.279 262 Y C 2.237 178.123 175.900 -0.023 0.000 1.119 262 Y CA 1.418 59.542 58.100 0.041 0.000 1.101 262 Y CB -0.311 38.243 38.460 0.157 0.000 0.989 262 Y HN -0.032 nan 8.280 nan 0.000 0.484 263 L N 0.342 121.605 121.223 0.067 0.000 2.043 263 L HA -0.293 4.016 4.340 -0.052 0.000 0.212 263 L C 2.205 179.021 176.870 -0.090 0.000 1.075 263 L CA 2.163 56.983 54.840 -0.033 0.000 0.752 263 L CB -0.348 41.755 42.059 0.074 0.000 0.891 263 L HN 0.433 nan 8.230 nan 0.000 0.432 264 E N -0.736 119.435 120.200 -0.049 0.000 2.046 264 E HA -0.178 4.141 4.350 -0.052 0.000 0.190 264 E C 1.928 178.526 176.600 -0.003 0.000 0.982 264 E CA 1.101 57.535 56.400 0.057 0.000 0.800 264 E CB -0.113 29.607 29.700 0.034 0.000 0.756 264 E HN 0.538 nan 8.360 nan 0.000 0.449 265 N N 0.583 119.116 118.700 -0.279 0.000 2.188 265 N HA -0.119 4.590 4.740 -0.052 0.000 0.184 265 N C 1.960 177.162 175.510 -0.513 0.000 1.018 265 N CA 0.879 53.606 53.050 -0.539 0.000 0.858 265 N CB 0.079 37.915 38.487 -1.085 0.000 0.989 265 N HN 0.005 nan 8.380 nan 0.000 0.426 266 V N 1.274 120.936 119.914 -0.420 0.000 2.427 266 V HA -0.187 3.902 4.120 -0.052 0.000 0.248 266 V C 2.690 178.751 176.094 -0.055 0.000 1.051 266 V CA 2.164 64.352 62.300 -0.187 0.000 1.048 266 V CB -0.787 30.826 31.823 -0.349 0.000 0.666 266 V HN 0.539 nan 8.190 nan 0.000 0.456 267 T N -1.786 112.736 114.554 -0.053 0.000 2.937 267 T HA 0.032 4.351 4.350 -0.052 0.000 0.260 267 T C 1.919 176.691 174.700 0.120 0.000 1.051 267 T CA 1.150 63.251 62.100 0.002 0.000 1.141 267 T CB -0.215 68.589 68.868 -0.107 0.000 0.879 267 T HN 0.393 nan 8.240 nan 0.000 0.459 268 A N 1.795 124.738 122.820 0.206 0.000 1.902 268 A HA 0.355 4.644 4.320 -0.052 0.000 0.217 268 A C 2.772 180.406 177.584 0.084 0.000 1.181 268 A CA 1.849 53.951 52.037 0.109 0.000 0.623 268 A CB -1.339 17.707 19.000 0.077 0.000 0.818 268 A HN 0.766 nan 8.150 nan 0.000 0.443 269 A N -1.053 121.889 122.820 0.203 0.000 1.929 269 A HA -0.001 4.288 4.320 -0.052 0.000 0.216 269 A C 2.234 179.891 177.584 0.122 0.000 1.176 269 A CA 1.539 53.754 52.037 0.296 0.000 0.628 269 A CB -0.501 18.759 19.000 0.433 0.000 0.816 269 A HN 0.525 nan 8.150 nan 0.000 0.444 270 M N -0.051 119.600 119.600 0.084 0.000 2.065 270 M HA -0.159 4.290 4.480 -0.052 0.000 0.259 270 M C 2.027 178.327 176.300 -0.000 0.000 1.069 270 M CA 2.040 57.361 55.300 0.036 0.000 1.110 270 M CB -0.305 32.301 32.600 0.011 0.000 1.328 270 M HN 0.265 nan 8.290 nan 0.000 0.405 271 V N 0.516 120.423 119.914 -0.011 0.000 2.307 271 V HA -0.286 3.803 4.120 -0.052 0.000 0.245 271 V C 2.252 178.298 176.094 -0.080 0.000 1.045 271 V CA 1.806 64.086 62.300 -0.033 0.000 1.024 271 V CB -0.584 31.230 31.823 -0.015 0.000 0.651 271 V HN 0.468 nan 8.190 nan 0.000 0.449 272 I N -0.587 119.892 120.570 -0.151 0.000 2.286 272 I HA -0.157 3.982 4.170 -0.052 0.000 0.245 272 I C 1.999 178.011 176.117 -0.175 0.000 1.104 272 I CA 1.347 62.486 61.300 -0.269 0.000 1.397 272 I CB -0.136 37.466 38.000 -0.663 0.000 1.072 272 I HN 0.203 nan 8.210 nan 0.000 0.417 273 L N 0.819 121.989 121.223 -0.088 0.000 2.610 273 L HA -0.041 4.268 4.340 -0.052 0.000 0.232 273 L C 2.402 179.258 176.870 -0.024 0.000 1.149 273 L CA 0.269 55.092 54.840 -0.028 0.000 0.872 273 L CB -0.563 41.510 42.059 0.023 0.000 0.992 273 L HN 0.274 nan 8.230 nan 0.000 0.447 274 R N 1.350 121.829 120.500 -0.036 0.000 2.293 274 R HA -0.192 4.117 4.340 -0.052 0.000 0.219 274 R C 1.212 177.496 176.300 -0.027 0.000 1.091 274 R CA 1.826 57.910 56.100 -0.027 0.000 1.004 274 R CB -0.119 30.164 30.300 -0.028 0.000 0.865 274 R HN 0.596 nan 8.270 nan 0.000 0.469 275 D N -1.384 118.997 120.400 -0.032 0.000 2.367 275 D HA -0.037 4.572 4.640 -0.052 0.000 0.207 275 D C 0.764 177.050 176.300 -0.024 0.000 1.034 275 D CA 0.079 54.061 54.000 -0.029 0.000 0.861 275 D CB 0.175 40.954 40.800 -0.035 0.000 0.943 275 D HN 0.136 nan 8.370 nan 0.000 0.515 276 R N 0.428 120.917 120.500 -0.018 0.000 2.633 276 R HA 0.321 4.630 4.340 -0.052 0.000 0.348 276 R C -0.170 176.132 176.300 0.003 0.000 1.100 276 R CA -0.480 55.613 56.100 -0.010 0.000 1.068 276 R CB 0.417 30.713 30.300 -0.007 0.000 1.351 276 R HN 0.198 nan 8.270 nan 0.000 0.575 277 L N 0.836 122.057 121.223 -0.002 0.000 2.499 277 L HA 0.044 4.353 4.340 -0.052 0.000 0.273 277 L C 1.239 178.107 176.870 -0.003 0.000 1.195 277 L CA 0.857 55.699 54.840 0.004 0.000 0.882 277 L CB 0.617 42.668 42.059 -0.014 0.000 1.133 277 L HN 0.609 nan 8.230 nan 0.000 0.483 278 G N 1.773 110.579 108.800 0.011 0.000 2.187 278 G HA2 -0.297 3.632 3.960 -0.052 0.000 0.261 278 G HA3 -0.297 3.632 3.960 -0.052 0.000 0.261 278 G C 0.264 175.138 174.900 -0.044 0.000 1.000 278 G CA 0.590 45.680 45.100 -0.017 0.000 0.718 278 G HN 0.741 nan 8.290 nan 0.000 0.519 279 T N -1.189 113.347 114.554 -0.031 0.000 2.779 279 T HA 0.728 5.047 4.350 -0.052 0.000 0.280 279 T C 0.239 174.906 174.700 -0.055 0.000 0.987 279 T CA -0.974 61.094 62.100 -0.053 0.000 0.966 279 T CB 2.306 71.150 68.868 -0.041 0.000 0.933 279 T HN 0.389 nan 8.240 nan 0.000 0.442 280 L N 3.576 124.737 121.223 -0.105 0.000 2.418 280 L HA 0.443 4.752 4.340 -0.052 0.000 0.265 280 L C -2.031 174.799 176.870 -0.067 0.000 1.143 280 L CA -2.358 52.416 54.840 -0.111 0.000 0.809 280 L CB 0.124 42.033 42.059 -0.250 0.000 1.124 280 L HN 0.428 nan 8.230 nan 0.000 0.456 281 P HA 0.076 nan 4.420 nan 0.000 0.268 281 P C -2.137 175.141 177.300 -0.037 0.000 1.205 281 P CA -1.036 62.028 63.100 -0.061 0.000 0.771 281 P CB 0.102 31.750 31.700 -0.088 0.000 0.858 282 P HA -0.200 nan 4.420 nan 0.000 0.218 282 P C 0.870 178.157 177.300 -0.022 0.000 1.146 282 P CA 1.441 64.522 63.100 -0.032 0.000 0.813 282 P CB -0.179 31.503 31.700 -0.031 0.000 0.778 283 D N -1.316 119.078 120.400 -0.010 0.000 2.312 283 D HA -0.085 4.524 4.640 -0.052 0.000 0.211 283 D C 1.631 177.928 176.300 -0.005 0.000 0.964 283 D CA 0.683 54.679 54.000 -0.007 0.000 0.877 283 D CB -0.650 40.156 40.800 0.010 0.000 0.924 283 D HN 0.127 nan 8.370 nan 0.000 0.515 284 L N 0.623 121.861 121.223 0.025 0.000 2.341 284 L HA 0.099 4.408 4.340 -0.052 0.000 0.214 284 L C 2.476 179.401 176.870 0.093 0.000 1.115 284 L CA 0.601 55.481 54.840 0.066 0.000 0.820 284 L CB -0.575 41.515 42.059 0.051 0.000 0.944 284 L HN -0.007 nan 8.230 nan 0.000 0.452 285 R N 0.208 120.717 120.500 0.014 0.000 2.105 285 R HA -0.160 4.149 4.340 -0.052 0.000 0.239 285 R C -0.392 175.937 176.300 0.048 0.000 1.135 285 R CA 1.361 57.471 56.100 0.016 0.000 0.967 285 R CB -1.252 29.036 30.300 -0.021 0.000 0.861 285 R HN 0.397 nan 8.270 nan 0.000 0.442 286 P HA -0.051 nan 4.420 nan 0.000 0.218 286 P C 1.187 178.478 177.300 -0.015 0.000 1.152 286 P CA 0.994 64.086 63.100 -0.013 0.000 0.826 286 P CB -0.000 31.666 31.700 -0.056 0.000 0.790 287 I N -2.053 118.493 120.570 -0.040 0.000 2.208 287 I HA -0.274 3.865 4.170 -0.052 0.000 0.245 287 I C 2.125 178.190 176.117 -0.085 0.000 1.097 287 I CA 1.710 62.952 61.300 -0.097 0.000 1.363 287 I CB -0.541 37.360 38.000 -0.166 0.000 1.051 287 I HN -0.063 nan 8.210 nan 0.000 0.413 288 Y N -0.845 119.414 120.300 -0.068 0.000 2.314 288 Y HA -0.150 4.397 4.550 -0.006 0.000 0.294 288 Y C 2.896 178.768 175.900 -0.045 0.000 1.119 288 Y CA 1.262 59.328 58.100 -0.057 0.000 1.179 288 Y CB -0.292 38.133 38.460 -0.058 0.000 1.025 288 Y HN 0.079 nan 8.280 nan 0.000 0.541 289 S N -0.048 115.723 115.700 0.118 0.000 2.399 289 S HA -0.229 4.210 4.470 -0.052 0.000 0.231 289 S C 1.700 176.319 174.600 0.032 0.000 1.022 289 S CA 1.368 59.602 58.200 0.056 0.000 0.983 289 S CB -0.201 63.022 63.200 0.039 0.000 0.803 289 S HN 0.339 nan 8.310 nan 0.000 0.480 290 Q N 1.279 121.093 119.800 0.024 0.000 2.228 290 Q HA 0.269 4.578 4.340 -0.052 0.000 0.211 290 Q C 0.291 176.276 176.000 -0.025 0.000 0.890 290 Q CA 0.104 55.935 55.803 0.047 0.000 0.953 290 Q CB -0.241 28.542 28.738 0.075 0.000 1.053 290 Q HN 0.443 nan 8.270 nan 0.000 0.471 291 K N 0.474 120.819 120.400 -0.092 0.000 3.117 291 K HA -0.210 4.079 4.320 -0.052 0.000 0.269 291 K C -0.443 175.972 176.600 -0.307 0.000 1.098 291 K CA 0.794 56.962 56.287 -0.198 0.000 0.785 291 K CB -1.562 30.798 32.500 -0.233 0.000 1.242 291 K HN 0.594 nan 8.250 nan 0.000 0.491 292 L N -1.518 119.550 121.223 -0.258 0.000 4.429 292 L HA -0.323 3.986 4.340 -0.052 0.000 0.422 292 L C 1.340 178.142 176.870 -0.113 0.000 1.149 292 L CA 1.123 55.812 54.840 -0.253 0.000 0.972 292 L CB -1.640 40.247 42.059 -0.287 0.000 2.059 292 L HN 0.421 nan 8.230 nan 0.000 0.870 293 H N -1.125 117.934 119.070 -0.020 0.000 2.489 293 H HA -0.179 4.346 4.556 -0.051 0.000 0.295 293 H C 1.835 177.191 175.328 0.047 0.000 1.082 293 H CA 1.973 58.030 56.048 0.015 0.000 1.295 293 H CB -0.053 29.721 29.762 0.020 0.000 1.380 293 H HN 0.573 nan 8.280 nan 0.000 0.548 294 Y N 1.141 121.440 120.300 -0.003 0.000 2.365 294 Y HA -0.157 4.365 4.550 -0.047 0.000 0.287 294 Y C 1.924 177.768 175.900 -0.092 0.000 1.162 294 Y CA 0.944 59.003 58.100 -0.067 0.000 1.260 294 Y CB -0.405 37.970 38.460 -0.142 0.000 0.976 294 Y HN 0.113 nan 8.280 nan 0.000 0.548 295 L N -0.966 120.186 121.223 -0.119 0.000 2.653 295 L HA 0.020 4.329 4.340 -0.052 0.000 0.231 295 L C 1.684 178.572 176.870 0.029 0.000 1.153 295 L CA -0.220 54.516 54.840 -0.173 0.000 0.933 295 L CB -0.093 41.870 42.059 -0.160 0.000 1.175 295 L HN 0.014 nan 8.230 nan 0.000 0.473 296 V N -0.064 119.883 119.914 0.055 0.000 2.379 296 V HA -0.229 3.861 4.120 -0.052 0.000 0.245 296 V C 2.455 178.604 176.094 0.093 0.000 1.044 296 V CA 1.727 64.110 62.300 0.138 0.000 1.036 296 V CB -0.241 31.678 31.823 0.159 0.000 0.664 296 V HN 0.536 nan 8.190 nan 0.000 0.453 297 E N -0.925 119.290 120.200 0.026 0.000 2.160 297 E HA -0.308 4.011 4.350 -0.052 0.000 0.195 297 E C 2.048 178.654 176.600 0.010 0.000 0.991 297 E CA 1.870 58.267 56.400 -0.004 0.000 0.810 297 E CB -0.171 29.506 29.700 -0.040 0.000 0.742 297 E HN 0.745 nan 8.360 nan 0.000 0.466 298 W N 0.849 122.074 121.300 -0.125 0.000 2.453 298 W HA -0.017 4.616 4.660 -0.045 0.000 0.289 298 W C 1.839 178.341 176.519 -0.028 0.000 1.215 298 W CA 0.865 58.159 57.345 -0.084 0.000 1.297 298 W CB -0.061 29.324 29.460 -0.125 0.000 1.113 298 W HN 0.010 nan 8.180 nan 0.000 0.551 299 L N 0.687 122.045 121.223 0.225 0.000 2.201 299 L HA -0.189 4.120 4.340 -0.052 0.000 0.212 299 L C 2.486 179.190 176.870 -0.277 0.000 1.105 299 L CA 1.090 55.953 54.840 0.038 0.000 0.775 299 L CB -0.809 41.382 42.059 0.220 0.000 0.913 299 L HN -0.017 nan 8.230 nan 0.000 0.440 300 E N 0.338 120.399 120.200 -0.231 0.000 2.028 300 E HA -0.044 4.275 4.350 -0.052 0.000 0.191 300 E C 0.397 176.831 176.600 -0.278 0.000 0.988 300 E CA 0.864 57.097 56.400 -0.278 0.000 0.799 300 E CB -0.189 29.425 29.700 -0.144 0.000 0.755 300 E HN 0.481 nan 8.360 nan 0.000 0.447 301 N N 1.470 120.000 118.700 -0.283 0.000 2.626 301 N HA 0.171 4.880 4.740 -0.052 0.000 0.249 301 N C -2.325 172.869 175.510 -0.527 0.000 1.021 301 N CA -1.316 51.550 53.050 -0.306 0.000 0.886 301 N CB 1.749 40.120 38.487 -0.193 0.000 1.149 301 N HN -0.110 nan 8.380 nan 0.000 0.517 302 P HA -0.022 nan 4.420 nan 0.000 0.239 302 P C 1.119 178.115 177.300 -0.507 0.000 1.184 302 P CA 0.916 63.424 63.100 -0.987 0.000 0.760 302 P CB 0.153 31.478 31.700 -0.625 0.000 0.884 303 T N -4.678 109.701 114.554 -0.291 0.000 3.057 303 T HA 0.096 4.415 4.350 -0.052 0.000 0.254 303 T C 0.887 175.569 174.700 -0.030 0.000 1.094 303 T CA -0.095 61.948 62.100 -0.095 0.000 1.088 303 T CB -0.726 68.098 68.868 -0.073 0.000 0.934 303 T HN -0.169 nan 8.240 nan 0.000 0.497 304 V N 4.022 123.873 119.914 -0.105 0.000 2.872 304 V HA 0.174 4.263 4.120 -0.052 0.000 0.307 304 V C -2.052 174.178 176.094 0.227 0.000 1.072 304 V CA -1.516 60.795 62.300 0.017 0.000 1.148 304 V CB 0.701 32.509 31.823 -0.026 0.000 0.954 304 V HN 0.292 nan 8.190 nan 0.000 0.490 305 P HA -0.037 nan 4.420 nan 0.000 0.268 305 P C -0.198 177.238 177.300 0.226 0.000 1.204 305 P CA -0.237 63.004 63.100 0.235 0.000 0.768 305 P CB 0.344 32.126 31.700 0.136 0.000 0.842 306 W N 6.238 127.400 121.300 -0.231 0.000 2.443 306 W HA -0.018 4.608 4.660 -0.056 0.000 0.335 306 W C -1.753 174.548 176.519 -0.363 0.000 1.382 306 W CA -1.413 55.498 57.345 -0.723 0.000 1.305 306 W CB 0.248 28.957 29.460 -1.252 0.000 1.283 306 W HN 0.492 nan 8.180 nan 0.000 0.567 307 P HA -0.065 nan 4.420 nan 0.000 0.226 307 P C 0.103 177.095 177.300 -0.513 0.000 1.153 307 P CA 1.341 64.032 63.100 -0.682 0.000 0.777 307 P CB 0.226 31.357 31.700 -0.947 0.000 0.794 308 L N -0.963 119.742 121.223 -0.864 0.000 2.332 308 L HA 0.473 4.782 4.340 -0.052 0.000 0.269 308 L C -2.256 174.614 176.870 -0.000 0.000 1.016 308 L CA -2.868 51.750 54.840 -0.371 0.000 0.809 308 L CB 0.680 42.465 42.059 -0.456 0.000 1.280 308 L HN -0.361 nan 8.230 nan 0.000 0.447 309 P HA 0.036 nan 4.420 nan 0.000 0.268 309 P C -1.000 176.530 177.300 0.384 0.000 1.208 309 P CA -0.193 63.037 63.100 0.217 0.000 0.777 309 P CB 0.377 32.188 31.700 0.185 0.000 0.875 310 D N 0.634 121.157 120.400 0.206 0.000 2.361 310 D HA 0.060 4.669 4.640 -0.052 0.000 0.239 310 D C 0.607 176.643 176.300 -0.441 0.000 1.200 310 D CA -0.187 53.833 54.000 0.034 0.000 0.915 310 D CB 0.284 41.077 40.800 -0.011 0.000 1.170 310 D HN 0.292 nan 8.370 nan 0.000 0.444 311 I N 2.079 121.965 120.570 -1.140 0.000 2.919 311 I HA -0.172 3.967 4.170 -0.052 0.000 0.299 311 I C -0.125 175.510 176.117 -0.802 0.000 1.221 311 I CA 0.177 60.334 61.300 -1.905 0.000 1.424 311 I CB -0.110 37.123 38.000 -1.278 0.000 1.358 311 I HN 0.209 nan 8.210 nan 0.000 0.551 312 Y N 8.092 128.089 120.300 -0.505 0.000 2.610 312 Y HA 0.125 4.644 4.550 -0.051 0.000 0.332 312 Y C -1.738 174.049 175.900 -0.188 0.000 1.201 312 Y CA -1.862 56.186 58.100 -0.087 0.000 1.465 312 Y CB -0.229 38.312 38.460 0.135 0.000 1.283 312 Y HN 0.512 nan 8.280 nan 0.000 0.563 313 P HA 0.064 nan 4.420 nan 0.000 0.268 313 P C -0.803 175.947 177.300 -0.916 0.000 1.205 313 P CA 0.081 62.855 63.100 -0.543 0.000 0.771 313 P CB 0.612 32.239 31.700 -0.122 0.000 0.858 314 L N 3.011 123.119 121.223 -1.859 0.000 2.307 314 L HA 0.356 4.665 4.340 -0.052 0.000 0.284 314 L C 0.892 177.408 176.870 -0.589 0.000 1.023 314 L CA -0.942 53.259 54.840 -1.064 0.000 0.810 314 L CB 1.231 42.627 42.059 -1.104 0.000 1.231 314 L HN 0.289 nan 8.230 nan 0.000 0.423 315 K N 2.545 122.693 120.400 -0.420 0.000 2.414 315 K HA 0.060 4.349 4.320 -0.052 0.000 0.272 315 K C -0.242 176.077 176.600 -0.468 0.000 0.993 315 K CA -0.055 55.947 56.287 -0.476 0.000 0.964 315 K CB 0.543 32.629 32.500 -0.690 0.000 0.925 315 K HN 0.530 nan 8.250 nan 0.000 0.487 316 Q N 2.617 122.292 119.800 -0.209 0.000 2.307 316 Q HA 0.106 4.415 4.340 -0.052 0.000 0.259 316 Q C -1.070 174.797 176.000 -0.221 0.000 0.998 316 Q CA -0.006 55.752 55.803 -0.075 0.000 0.923 316 Q CB 0.484 29.295 28.738 0.122 0.000 1.196 316 Q HN 0.315 nan 8.270 nan 0.000 0.416 317 Y N 0.674 120.995 120.300 0.034 0.000 2.419 317 Y HA 0.269 4.785 4.550 -0.056 0.000 0.328 317 Y C 0.779 176.634 175.900 -0.075 0.000 1.162 317 Y CA -0.728 57.353 58.100 -0.031 0.000 1.174 317 Y CB 1.459 39.883 38.460 -0.061 0.000 1.228 317 Y HN 0.420 nan 8.280 nan 0.000 0.473 318 T N -0.404 114.211 114.554 0.101 0.000 2.902 318 T HA 0.090 4.409 4.350 -0.052 0.000 0.280 318 T C 1.222 175.822 174.700 -0.167 0.000 0.992 318 T CA -0.478 61.613 62.100 -0.015 0.000 1.015 318 T CB 1.464 70.331 68.868 -0.003 0.000 1.044 318 T HN 0.716 nan 8.240 nan 0.000 0.520 319 S N 0.355 115.951 115.700 -0.174 0.000 2.399 319 S HA -0.116 4.323 4.470 -0.052 0.000 0.231 319 S C 1.955 176.409 174.600 -0.242 0.000 1.022 319 S CA 1.040 59.050 58.200 -0.317 0.000 0.983 319 S CB -0.368 62.816 63.200 -0.027 0.000 0.803 319 S HN 0.518 nan 8.310 nan 0.000 0.480 320 M N 1.193 120.719 119.600 -0.124 0.000 2.254 320 M HA -0.002 4.447 4.480 -0.052 0.000 0.265 320 M C 1.537 177.774 176.300 -0.105 0.000 1.066 320 M CA 1.025 56.274 55.300 -0.086 0.000 1.123 320 M CB -1.297 31.279 32.600 -0.041 0.000 1.388 320 M HN 0.272 nan 8.290 nan 0.000 0.425 321 D N 0.207 120.538 120.400 -0.115 0.000 2.117 321 D HA -0.104 4.505 4.640 -0.052 0.000 0.197 321 D C 2.176 178.343 176.300 -0.222 0.000 0.987 321 D CA 1.124 55.045 54.000 -0.132 0.000 0.829 321 D CB -0.005 40.760 40.800 -0.058 0.000 0.961 321 D HN 0.160 nan 8.370 nan 0.000 0.460 322 V N 0.769 120.501 119.914 -0.304 0.000 2.548 322 V HA -0.152 3.937 4.120 -0.052 0.000 0.249 322 V C 2.376 178.351 176.094 -0.198 0.000 1.055 322 V CA 1.319 63.418 62.300 -0.335 0.000 1.065 322 V CB -0.292 31.152 31.823 -0.631 0.000 0.681 322 V HN 0.172 nan 8.190 nan 0.000 0.462 323 E N 0.086 120.187 120.200 -0.165 0.000 2.107 323 E HA -0.200 4.119 4.350 -0.052 0.000 0.191 323 E C 2.435 179.010 176.600 -0.041 0.000 0.982 323 E CA 0.826 57.181 56.400 -0.075 0.000 0.809 323 E CB 0.030 29.696 29.700 -0.057 0.000 0.756 323 E HN 0.464 nan 8.360 nan 0.000 0.459 324 R N -0.005 120.457 120.500 -0.064 0.000 2.080 324 R HA -0.133 4.176 4.340 -0.052 0.000 0.236 324 R C 2.630 178.901 176.300 -0.047 0.000 1.137 324 R CA 1.660 57.730 56.100 -0.049 0.000 0.943 324 R CB -0.457 29.804 30.300 -0.064 0.000 0.846 324 R HN 0.052 nan 8.270 nan 0.000 0.431 325 S N 0.304 115.954 115.700 -0.083 0.000 2.383 325 S HA -0.076 4.363 4.470 -0.052 0.000 0.229 325 S C 1.851 176.439 174.600 -0.021 0.000 1.030 325 S CA 1.026 59.178 58.200 -0.080 0.000 1.002 325 S CB -0.092 63.024 63.200 -0.141 0.000 0.829 325 S HN 0.252 nan 8.310 nan 0.000 0.467 326 L N 0.792 122.026 121.223 0.018 0.000 2.179 326 L HA 0.034 4.343 4.340 -0.052 0.000 0.208 326 L C 2.358 179.313 176.870 0.143 0.000 1.096 326 L CA 0.579 55.495 54.840 0.126 0.000 0.779 326 L CB -0.369 41.807 42.059 0.197 0.000 0.922 326 L HN 0.346 nan 8.230 nan 0.000 0.443 327 L N -0.319 120.959 121.223 0.091 0.000 2.017 327 L HA -0.108 4.201 4.340 -0.052 0.000 0.208 327 L C 1.885 178.764 176.870 0.014 0.000 1.073 327 L CA 1.359 56.235 54.840 0.061 0.000 0.745 327 L CB -1.137 40.945 42.059 0.039 0.000 0.894 327 L HN 0.455 nan 8.230 nan 0.000 0.432 328 T N 0.000 114.555 114.554 0.001 0.000 3.816 328 T HA 0.000 4.319 4.350 -0.052 0.000 0.228 328 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 328 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658