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 2e0a_1_B DATA FIRST_RESID 20 DATA SEQUENCE VPREVEHFSR YSPSPLSMKQ LLDFGSXXXC ERTSFAFLRQ ELPVRLANIL DATA SEQUENCE KEIDILPTQL VNTSSVQLVK SWYIQSLMDL VEFHEKSPDD QKALSDFVDT DATA SEQUENCE LIKVRNRHHN VVPTMAQGII EYKDACTVDP VTNQNLQYFL DRFYMNRIST DATA SEQUENCE RMLMNQHILI FSDSQTGNPS HIGSIDPNCD VVAVVQDAFE CSRMLCDQYY DATA SEQUENCE LSSPELKLTQ VNGKFPDQPI HIVYVPSHLH HMLFELFKNA MRATVEHQEN DATA SEQUENCE QPSLTPIEVI VVLGKEDLTI KISDRGGGVP LRIIDRLFSY TYSTAPXXXX DATA SEQUENCE XXXXXXXLAG FGYGLPISRL YAKYFQGDLN LYSLSGYGTD AIIYLKALSS DATA SEQUENCE ESIEKLPVFN KSAFKHY 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.120 176.094 0.043 0.000 1.182 20 V CA 0.000 62.317 62.300 0.029 0.000 1.235 20 V CB 0.000 31.836 31.823 0.022 0.000 1.184 21 P HA 0.241 nan 4.420 nan 0.000 0.269 21 P C 1.185 178.531 177.300 0.077 0.000 1.211 21 P CA -0.060 63.076 63.100 0.060 0.000 0.781 21 P CB 0.748 32.489 31.700 0.068 0.000 0.877 22 R N 1.013 121.554 120.500 0.067 0.000 2.094 22 R HA -0.242 4.107 4.340 0.016 0.000 0.239 22 R C 1.579 177.957 176.300 0.130 0.000 1.137 22 R CA 1.912 58.054 56.100 0.071 0.000 0.943 22 R CB -0.261 30.060 30.300 0.035 0.000 0.850 22 R HN 0.456 nan 8.270 nan 0.000 0.433 23 E N -0.159 120.139 120.200 0.164 0.000 2.130 23 E HA -0.163 4.196 4.350 0.016 0.000 0.196 23 E C 1.926 178.773 176.600 0.411 0.000 0.998 23 E CA 1.428 58.024 56.400 0.326 0.000 0.806 23 E CB -0.214 29.661 29.700 0.292 0.000 0.738 23 E HN 0.193 nan 8.360 nan 0.000 0.459 24 V N 0.725 120.787 119.914 0.247 0.000 2.307 24 V HA -0.236 3.893 4.120 0.016 0.000 0.245 24 V C 2.321 178.533 176.094 0.197 0.000 1.045 24 V CA 1.959 64.387 62.300 0.213 0.000 1.024 24 V CB -0.500 31.404 31.823 0.134 0.000 0.651 24 V HN 0.196 nan 8.190 nan 0.000 0.449 25 E N 0.098 120.388 120.200 0.149 0.000 2.077 25 E HA -0.246 4.114 4.350 0.016 0.000 0.193 25 E C 2.074 178.731 176.600 0.096 0.000 0.989 25 E CA 1.897 58.360 56.400 0.105 0.000 0.800 25 E CB -0.430 29.313 29.700 0.071 0.000 0.746 25 E HN 0.779 nan 8.360 nan 0.000 0.452 26 H N -0.907 118.174 119.070 0.018 0.000 2.253 26 H HA -0.114 4.451 4.556 0.015 0.000 0.296 26 H C 1.664 176.955 175.328 -0.063 0.000 1.074 26 H CA 2.466 58.455 56.048 -0.099 0.000 1.263 26 H CB -0.661 28.975 29.762 -0.210 0.000 1.363 26 H HN 0.247 nan 8.280 nan 0.000 0.489 27 F N 0.472 120.500 119.950 0.130 0.000 2.365 27 F HA -0.135 4.405 4.527 0.022 0.000 0.300 27 F C 2.837 178.741 175.800 0.173 0.000 1.090 27 F CA 1.048 59.158 58.000 0.184 0.000 1.408 27 F CB -0.352 38.723 39.000 0.125 0.000 1.060 27 F HN 0.342 nan 8.300 nan 0.000 0.534 28 S N -0.187 115.655 115.700 0.237 0.000 2.481 28 S HA -0.097 4.383 4.470 0.016 0.000 0.231 28 S C 2.015 176.681 174.600 0.111 0.000 0.996 28 S CA 0.359 58.672 58.200 0.188 0.000 0.942 28 S CB -0.218 63.087 63.200 0.174 0.000 0.768 28 S HN 0.193 nan 8.310 nan 0.000 0.520 29 R N 0.208 120.690 120.500 -0.029 0.000 2.235 29 R HA 0.224 4.573 4.340 0.016 0.000 0.213 29 R C -0.300 175.863 176.300 -0.229 0.000 1.059 29 R CA 0.289 56.281 56.100 -0.182 0.000 0.997 29 R CB -0.634 29.457 30.300 -0.350 0.000 0.884 29 R HN 0.547 nan 8.270 nan 0.000 0.462 30 Y N 0.150 120.410 120.300 -0.067 0.000 2.335 30 Y HA 0.141 4.702 4.550 0.019 0.000 0.323 30 Y C 1.021 176.935 175.900 0.023 0.000 1.224 30 Y CA -0.690 57.393 58.100 -0.028 0.000 1.241 30 Y CB 0.958 39.412 38.460 -0.010 0.000 1.235 30 Y HN -0.139 nan 8.280 nan 0.000 0.492 31 S N 1.716 117.531 115.700 0.190 0.000 2.525 31 S HA 0.594 5.074 4.470 0.016 0.000 0.290 31 S C -2.889 171.795 174.600 0.140 0.000 1.152 31 S CA -1.790 56.494 58.200 0.139 0.000 1.072 31 S CB 1.309 64.569 63.200 0.099 0.000 1.027 31 S HN 0.306 nan 8.310 nan 0.000 0.500 32 P HA 0.162 nan 4.420 nan 0.000 0.266 32 P C -0.822 176.548 177.300 0.116 0.000 1.193 32 P CA 0.012 63.172 63.100 0.100 0.000 0.770 32 P CB 0.394 32.145 31.700 0.086 0.000 0.836 33 S N 4.246 120.030 115.700 0.140 0.000 2.448 33 S HA 0.378 4.858 4.470 0.016 0.000 0.320 33 S C -2.295 172.431 174.600 0.211 0.000 1.071 33 S CA -1.135 57.176 58.200 0.185 0.000 1.113 33 S CB 0.596 63.953 63.200 0.262 0.000 0.972 33 S HN 0.376 nan 8.310 nan 0.000 0.465 34 P HA 0.331 nan 4.420 nan 0.000 0.280 34 P C -0.924 176.444 177.300 0.113 0.000 1.244 34 P CA -0.437 62.735 63.100 0.119 0.000 0.784 34 P CB 0.800 32.543 31.700 0.071 0.000 0.913 35 L N 1.689 122.978 121.223 0.109 0.000 2.334 35 L HA 0.487 4.837 4.340 0.016 0.000 0.270 35 L C 1.127 178.050 176.870 0.089 0.000 1.018 35 L CA -0.807 54.078 54.840 0.075 0.000 0.811 35 L CB 1.681 43.775 42.059 0.058 0.000 1.271 35 L HN 0.437 nan 8.230 nan 0.000 0.443 36 S N 0.166 115.899 115.700 0.054 0.000 2.687 36 S HA 0.303 4.782 4.470 0.016 0.000 0.283 36 S C 0.587 175.170 174.600 -0.028 0.000 1.170 36 S CA -0.718 57.506 58.200 0.040 0.000 1.008 36 S CB 1.547 64.752 63.200 0.009 0.000 1.026 36 S HN 0.695 nan 8.310 nan 0.000 0.541 37 M N 1.257 120.750 119.600 -0.179 0.000 2.213 37 M HA -0.008 4.481 4.480 0.016 0.000 0.263 37 M C 1.988 178.179 176.300 -0.182 0.000 1.062 37 M CA 1.768 56.854 55.300 -0.357 0.000 1.105 37 M CB -0.595 31.660 32.600 -0.575 0.000 1.385 37 M HN 0.873 nan 8.290 nan 0.000 0.417 38 K N -0.674 119.660 120.400 -0.110 0.000 2.097 38 K HA -0.194 4.135 4.320 0.016 0.000 0.206 38 K C 1.995 178.577 176.600 -0.029 0.000 1.049 38 K CA 1.722 57.974 56.287 -0.059 0.000 0.933 38 K CB -0.062 32.417 32.500 -0.034 0.000 0.717 38 K HN 0.541 nan 8.250 nan 0.000 0.442 39 Q N 0.298 120.087 119.800 -0.018 0.000 2.046 39 Q HA -0.085 4.264 4.340 0.016 0.000 0.200 39 Q C 2.163 178.196 176.000 0.055 0.000 0.975 39 Q CA 1.292 57.105 55.803 0.017 0.000 0.836 39 Q CB -0.022 28.719 28.738 0.005 0.000 0.896 39 Q HN 0.303 nan 8.270 nan 0.000 0.428 40 L N 0.560 121.771 121.223 -0.019 0.000 2.187 40 L HA -0.217 4.132 4.340 0.016 0.000 0.213 40 L C 2.208 179.038 176.870 -0.067 0.000 1.100 40 L CA 0.761 55.525 54.840 -0.126 0.000 0.765 40 L CB -0.324 41.612 42.059 -0.205 0.000 0.904 40 L HN 0.290 nan 8.230 nan 0.000 0.437 41 L N -0.541 120.662 121.223 -0.034 0.000 2.056 41 L HA -0.215 4.135 4.340 0.016 0.000 0.207 41 L C 1.834 178.742 176.870 0.065 0.000 1.078 41 L CA 1.037 55.869 54.840 -0.013 0.000 0.749 41 L CB -0.494 41.547 42.059 -0.030 0.000 0.901 41 L HN 0.302 nan 8.230 nan 0.000 0.433 42 D N -0.464 119.999 120.400 0.105 0.000 2.392 42 D HA -0.150 4.500 4.640 0.016 0.000 0.228 42 D C 1.827 178.257 176.300 0.217 0.000 1.003 42 D CA 0.695 54.770 54.000 0.126 0.000 0.917 42 D CB -0.043 40.812 40.800 0.092 0.000 0.890 42 D HN 0.192 nan 8.370 nan 0.000 0.532 43 F N 1.154 121.118 119.950 0.024 0.000 2.250 43 F HA -0.033 4.497 4.527 0.005 0.000 0.301 43 F C 2.165 177.975 175.800 0.016 0.000 1.077 43 F CA 0.864 58.914 58.000 0.084 0.000 1.348 43 F CB -0.125 38.903 39.000 0.046 0.000 1.040 43 F HN -0.058 nan 8.300 nan 0.000 0.509 44 G N -0.383 108.483 108.800 0.110 0.000 4.464 44 G HA2 0.464 4.433 3.960 0.016 0.000 0.297 44 G HA3 0.464 4.433 3.960 0.016 0.000 0.297 44 G C -0.478 174.439 174.900 0.030 0.000 1.342 44 G CA -0.057 45.036 45.100 -0.011 0.000 1.335 44 G HN 0.158 nan 8.290 nan 0.000 0.609 50 E N 1.060 120.984 120.200 -0.460 0.000 2.106 50 E HA -0.184 4.176 4.350 0.016 0.000 0.192 50 E C 2.153 178.456 176.600 -0.494 0.000 0.984 50 E CA 1.842 57.555 56.400 -1.144 0.000 0.806 50 E CB -0.075 28.971 29.700 -1.091 0.000 0.750 50 E HN 0.693 nan 8.360 nan 0.000 0.458 51 R N -0.370 119.974 120.500 -0.261 0.000 2.148 51 R HA -0.001 4.348 4.340 0.016 0.000 0.227 51 R C 1.968 178.252 176.300 -0.028 0.000 1.103 51 R CA 1.559 57.600 56.100 -0.098 0.000 0.983 51 R CB -0.431 29.822 30.300 -0.078 0.000 0.874 51 R HN 0.013 nan 8.270 nan 0.000 0.451 52 T N 0.547 115.044 114.554 -0.095 0.000 2.851 52 T HA -0.098 4.261 4.350 0.016 0.000 0.262 52 T C 1.923 176.569 174.700 -0.089 0.000 1.043 52 T CA 1.404 63.459 62.100 -0.075 0.000 1.140 52 T CB -0.121 68.698 68.868 -0.081 0.000 0.872 52 T HN 0.362 nan 8.240 nan 0.000 0.446 53 S N 0.923 116.512 115.700 -0.184 0.000 2.382 53 S HA -0.119 4.361 4.470 0.016 0.000 0.228 53 S C 1.805 176.391 174.600 -0.022 0.000 1.027 53 S CA 0.989 59.075 58.200 -0.191 0.000 0.991 53 S CB -0.575 62.399 63.200 -0.378 0.000 0.823 53 S HN 0.453 nan 8.310 nan 0.000 0.469 54 F N 2.453 122.258 119.950 -0.241 0.000 2.102 54 F HA 0.081 4.612 4.527 0.007 0.000 0.298 54 F C 2.302 177.794 175.800 -0.513 0.000 1.105 54 F CA 1.321 59.000 58.000 -0.536 0.000 1.239 54 F CB -1.102 37.591 39.000 -0.512 0.000 0.991 54 F HN 0.252 nan 8.300 nan 0.000 0.474 55 A N -0.017 122.496 122.820 -0.512 0.000 1.933 55 A HA -0.178 4.151 4.320 0.016 0.000 0.218 55 A C 2.223 179.578 177.584 -0.383 0.000 1.175 55 A CA 1.536 53.244 52.037 -0.548 0.000 0.628 55 A CB -1.655 17.215 19.000 -0.216 0.000 0.814 55 A HN 0.586 nan 8.150 nan 0.000 0.444 56 F N 0.520 120.293 119.950 -0.295 0.000 2.084 56 F HA -0.121 4.411 4.527 0.009 0.000 0.296 56 F C 1.931 177.642 175.800 -0.148 0.000 1.111 56 F CA 1.842 59.745 58.000 -0.161 0.000 1.224 56 F CB -0.180 38.790 39.000 -0.050 0.000 0.991 56 F HN 0.131 nan 8.300 nan 0.000 0.471 57 L N 0.803 121.924 121.223 -0.170 0.000 2.093 57 L HA -0.184 4.166 4.340 0.016 0.000 0.208 57 L C 2.650 179.402 176.870 -0.196 0.000 1.085 57 L CA 1.583 56.336 54.840 -0.146 0.000 0.755 57 L CB -0.829 41.329 42.059 0.164 0.000 0.904 57 L HN 0.227 nan 8.230 nan 0.000 0.435 58 R N 0.255 120.505 120.500 -0.417 0.000 2.193 58 R HA -0.231 4.119 4.340 0.016 0.000 0.229 58 R C 2.009 178.204 176.300 -0.175 0.000 1.110 58 R CA 1.552 57.448 56.100 -0.340 0.000 0.988 58 R CB -0.248 29.541 30.300 -0.853 0.000 0.871 58 R HN 0.332 nan 8.270 nan 0.000 0.458 59 Q N 1.003 120.615 119.800 -0.312 0.000 2.274 59 Q HA -0.058 4.292 4.340 0.016 0.000 0.198 59 Q C 1.856 177.688 176.000 -0.280 0.000 0.955 59 Q CA 1.269 56.970 55.803 -0.170 0.000 0.859 59 Q CB 0.065 28.661 28.738 -0.238 0.000 0.956 59 Q HN 0.304 nan 8.270 nan 0.000 0.516 60 E N 0.237 120.143 120.200 -0.489 0.000 2.077 60 E HA -0.114 4.245 4.350 0.016 0.000 0.193 60 E C 1.824 178.269 176.600 -0.258 0.000 0.989 60 E CA 1.426 57.545 56.400 -0.467 0.000 0.800 60 E CB -0.334 28.826 29.700 -0.899 0.000 0.746 60 E HN 0.494 nan 8.360 nan 0.000 0.452 61 L N 0.200 121.290 121.223 -0.221 0.000 2.017 61 L HA -0.092 4.257 4.340 0.016 0.000 0.208 61 L C -0.594 176.165 176.870 -0.186 0.000 1.073 61 L CA 1.308 56.054 54.840 -0.156 0.000 0.745 61 L CB -1.371 40.618 42.059 -0.118 0.000 0.894 61 L HN 0.184 nan 8.230 nan 0.000 0.432 62 P HA -0.120 nan 4.420 nan 0.000 0.217 62 P C 1.969 179.144 177.300 -0.209 0.000 1.150 62 P CA 1.051 63.919 63.100 -0.386 0.000 0.832 62 P CB 0.107 31.262 31.700 -0.909 0.000 0.787 63 V N 0.014 119.859 119.914 -0.114 0.000 2.295 63 V HA -0.256 3.874 4.120 0.016 0.000 0.246 63 V C 2.435 178.554 176.094 0.042 0.000 1.049 63 V CA 1.860 64.201 62.300 0.068 0.000 1.024 63 V CB -0.924 30.923 31.823 0.041 0.000 0.648 63 V HN 0.098 nan 8.190 nan 0.000 0.447 64 R N -0.459 120.022 120.500 -0.032 0.000 2.075 64 R HA -0.050 4.300 4.340 0.016 0.000 0.232 64 R C 2.301 178.556 176.300 -0.075 0.000 1.126 64 R CA 1.254 57.330 56.100 -0.040 0.000 0.963 64 R CB -0.423 29.835 30.300 -0.070 0.000 0.858 64 R HN 0.411 nan 8.270 nan 0.000 0.435 65 L N 0.256 121.402 121.223 -0.130 0.000 2.046 65 L HA -0.143 4.207 4.340 0.016 0.000 0.208 65 L C 2.708 179.571 176.870 -0.011 0.000 1.077 65 L CA 1.258 55.994 54.840 -0.174 0.000 0.747 65 L CB -0.578 41.358 42.059 -0.205 0.000 0.896 65 L HN 0.233 nan 8.230 nan 0.000 0.432 66 A N -0.122 122.723 122.820 0.041 0.000 1.902 66 A HA -0.210 4.119 4.320 0.016 0.000 0.217 66 A C 2.100 179.756 177.584 0.120 0.000 1.181 66 A CA 1.740 53.848 52.037 0.118 0.000 0.623 66 A CB -0.652 18.476 19.000 0.213 0.000 0.818 66 A HN 0.463 nan 8.150 nan 0.000 0.443 67 N N -0.612 118.161 118.700 0.122 0.000 2.120 67 N HA -0.152 4.597 4.740 0.016 0.000 0.188 67 N C 1.644 177.206 175.510 0.088 0.000 1.024 67 N CA 1.696 54.838 53.050 0.154 0.000 0.852 67 N CB -0.197 38.388 38.487 0.164 0.000 1.003 67 N HN 0.449 nan 8.380 nan 0.000 0.424 68 I N 1.493 122.107 120.570 0.074 0.000 2.439 68 I HA -0.081 4.098 4.170 0.016 0.000 0.251 68 I C 2.067 178.260 176.117 0.128 0.000 1.139 68 I CA 0.654 62.016 61.300 0.103 0.000 1.438 68 I CB -0.130 37.944 38.000 0.123 0.000 1.085 68 I HN 0.078 nan 8.210 nan 0.000 0.427 69 L N 0.018 121.319 121.223 0.130 0.000 2.046 69 L HA -0.243 4.107 4.340 0.016 0.000 0.208 69 L C 2.497 179.347 176.870 -0.034 0.000 1.077 69 L CA 1.557 56.459 54.840 0.103 0.000 0.747 69 L CB -0.514 41.620 42.059 0.126 0.000 0.896 69 L HN 0.190 nan 8.230 nan 0.000 0.432 70 K N 0.044 120.388 120.400 -0.093 0.000 2.097 70 K HA -0.230 4.099 4.320 0.016 0.000 0.205 70 K C 2.022 178.266 176.600 -0.593 0.000 1.050 70 K CA 1.293 57.449 56.287 -0.219 0.000 0.938 70 K CB 0.097 32.556 32.500 -0.068 0.000 0.718 70 K HN 0.209 nan 8.250 nan 0.000 0.442 71 E N 0.533 120.280 120.200 -0.755 0.000 2.106 71 E HA -0.156 4.204 4.350 0.016 0.000 0.192 71 E C 1.799 178.167 176.600 -0.386 0.000 0.984 71 E CA 0.979 56.879 56.400 -0.835 0.000 0.806 71 E CB 0.004 29.494 29.700 -0.349 0.000 0.750 71 E HN 0.314 nan 8.360 nan 0.000 0.458 72 I N 1.527 121.984 120.570 -0.188 0.000 2.208 72 I HA -0.269 3.911 4.170 0.016 0.000 0.245 72 I C 1.511 177.422 176.117 -0.344 0.000 1.097 72 I CA 1.158 62.295 61.300 -0.272 0.000 1.363 72 I CB -0.239 37.684 38.000 -0.129 0.000 1.051 72 I HN 0.112 nan 8.210 nan 0.000 0.413 73 D N 0.689 120.936 120.400 -0.255 0.000 2.384 73 D HA -0.095 4.555 4.640 0.016 0.000 0.222 73 D C 1.838 178.019 176.300 -0.200 0.000 0.976 73 D CA 0.870 54.750 54.000 -0.200 0.000 0.915 73 D CB 0.115 40.843 40.800 -0.120 0.000 0.896 73 D HN 0.319 nan 8.370 nan 0.000 0.523 74 I N 0.487 120.888 120.570 -0.280 0.000 3.603 74 I HA 0.028 4.208 4.170 0.016 0.000 0.297 74 I C 1.211 177.117 176.117 -0.352 0.000 1.269 74 I CA 0.165 61.312 61.300 -0.255 0.000 1.361 74 I CB -0.605 37.214 38.000 -0.302 0.000 1.063 74 I HN -0.093 nan 8.210 nan 0.000 0.448 75 L N 1.863 122.817 121.223 -0.450 0.000 2.476 75 L HA 0.123 4.472 4.340 0.016 0.000 0.264 75 L C -1.824 174.830 176.870 -0.360 0.000 1.224 75 L CA -1.439 53.114 54.840 -0.479 0.000 0.821 75 L CB -0.610 41.047 42.059 -0.670 0.000 1.101 75 L HN -0.091 nan 8.230 nan 0.000 0.488 76 P HA -0.018 nan 4.420 nan 0.000 0.264 76 P C 0.497 177.615 177.300 -0.303 0.000 1.183 76 P CA 0.188 63.112 63.100 -0.292 0.000 0.763 76 P CB 0.506 31.991 31.700 -0.357 0.000 0.807 77 T N 1.475 115.922 114.554 -0.179 0.000 2.737 77 T HA -0.224 4.135 4.350 0.016 0.000 0.269 77 T C 1.512 176.121 174.700 -0.151 0.000 1.040 77 T CA 1.508 63.518 62.100 -0.150 0.000 1.142 77 T CB -0.352 68.465 68.868 -0.085 0.000 0.861 77 T HN 0.550 nan 8.240 nan 0.000 0.456 78 Q N -0.232 119.501 119.800 -0.112 0.000 2.369 78 Q HA 0.055 4.404 4.340 0.016 0.000 0.206 78 Q C 2.173 178.094 176.000 -0.132 0.000 0.963 78 Q CA 0.556 56.336 55.803 -0.040 0.000 0.894 78 Q CB -0.150 28.670 28.738 0.137 0.000 0.965 78 Q HN 0.360 nan 8.270 nan 0.000 0.475 79 L N -0.561 120.397 121.223 -0.441 0.000 2.102 79 L HA -0.049 4.300 4.340 0.016 0.000 0.202 79 L C 2.012 178.671 176.870 -0.352 0.000 1.076 79 L CA 1.241 55.765 54.840 -0.526 0.000 0.761 79 L CB -0.522 40.971 42.059 -0.944 0.000 0.921 79 L HN -0.107 nan 8.230 nan 0.000 0.444 80 V N 0.955 120.657 119.914 -0.354 0.000 2.392 80 V HA -0.264 3.866 4.120 0.016 0.000 0.249 80 V C 1.970 177.935 176.094 -0.214 0.000 1.059 80 V CA 1.850 63.976 62.300 -0.291 0.000 1.051 80 V CB -0.945 30.719 31.823 -0.265 0.000 0.658 80 V HN 0.540 nan 8.190 nan 0.000 0.455 81 N N 0.122 118.719 118.700 -0.171 0.000 2.461 81 N HA -0.018 4.732 4.740 0.016 0.000 0.188 81 N C 0.935 176.378 175.510 -0.111 0.000 1.134 81 N CA 0.656 53.631 53.050 -0.125 0.000 0.878 81 N CB -0.226 38.207 38.487 -0.090 0.000 0.972 81 N HN 0.722 nan 8.380 nan 0.000 0.456 82 T N -1.470 113.009 114.554 -0.125 0.000 2.932 82 T HA 0.052 4.411 4.350 0.016 0.000 0.312 82 T C 1.622 176.249 174.700 -0.121 0.000 1.071 82 T CA -0.179 61.862 62.100 -0.099 0.000 1.128 82 T CB 1.060 69.872 68.868 -0.094 0.000 0.984 82 T HN 0.160 nan 8.240 nan 0.000 0.549 83 S N 1.838 117.479 115.700 -0.098 0.000 2.399 83 S HA -0.152 4.328 4.470 0.016 0.000 0.231 83 S C 2.120 176.619 174.600 -0.169 0.000 1.022 83 S CA 1.106 59.238 58.200 -0.115 0.000 0.983 83 S CB -0.999 62.156 63.200 -0.075 0.000 0.803 83 S HN 0.695 nan 8.310 nan 0.000 0.480 84 S N 1.587 117.195 115.700 -0.153 0.000 2.348 84 S HA -0.034 4.445 4.470 0.016 0.000 0.221 84 S C 1.996 176.422 174.600 -0.290 0.000 1.033 84 S CA 1.355 59.439 58.200 -0.193 0.000 1.010 84 S CB -0.666 62.463 63.200 -0.118 0.000 0.891 84 S HN 0.442 nan 8.310 nan 0.000 0.442 85 V N 2.132 121.885 119.914 -0.267 0.000 2.407 85 V HA -0.146 3.984 4.120 0.016 0.000 0.248 85 V C 2.600 178.495 176.094 -0.332 0.000 1.055 85 V CA 1.382 63.490 62.300 -0.320 0.000 1.049 85 V CB -0.643 30.994 31.823 -0.310 0.000 0.662 85 V HN 0.400 nan 8.190 nan 0.000 0.455 86 Q N -0.798 118.830 119.800 -0.286 0.000 2.124 86 Q HA -0.151 4.198 4.340 0.016 0.000 0.202 86 Q C 2.233 178.004 176.000 -0.382 0.000 0.977 86 Q CA 1.310 56.952 55.803 -0.269 0.000 0.850 86 Q CB -0.462 28.158 28.738 -0.198 0.000 0.901 86 Q HN 0.425 nan 8.270 nan 0.000 0.429 87 L N -0.230 120.677 121.223 -0.528 0.000 2.005 87 L HA -0.126 4.223 4.340 0.016 0.000 0.207 87 L C 2.411 178.467 176.870 -1.357 0.000 1.072 87 L CA 1.204 55.467 54.840 -0.963 0.000 0.744 87 L CB -1.120 40.322 42.059 -1.029 0.000 0.895 87 L HN -0.021 nan 8.230 nan 0.000 0.433 88 V N -0.203 119.137 119.914 -0.957 0.000 2.332 88 V HA -0.343 3.786 4.120 0.016 0.000 0.248 88 V C 2.615 178.429 176.094 -0.466 0.000 1.055 88 V CA 2.041 63.948 62.300 -0.655 0.000 1.038 88 V CB -0.619 30.919 31.823 -0.474 0.000 0.651 88 V HN 0.506 nan 8.190 nan 0.000 0.450 89 K N 0.679 120.861 120.400 -0.363 0.000 2.057 89 K HA -0.206 4.123 4.320 0.016 0.000 0.207 89 K C 2.408 178.965 176.600 -0.071 0.000 1.049 89 K CA 1.916 58.101 56.287 -0.171 0.000 0.931 89 K CB -0.280 32.126 32.500 -0.157 0.000 0.714 89 K HN 0.612 nan 8.250 nan 0.000 0.440 90 S N -0.312 115.291 115.700 -0.162 0.000 2.382 90 S HA -0.141 4.339 4.470 0.016 0.000 0.228 90 S C 1.793 176.497 174.600 0.174 0.000 1.027 90 S CA 0.731 58.911 58.200 -0.033 0.000 0.991 90 S CB -0.627 62.516 63.200 -0.095 0.000 0.823 90 S HN 0.428 nan 8.310 nan 0.000 0.469 91 W N 0.887 122.242 121.300 0.092 0.000 2.379 91 W HA 0.106 4.783 4.660 0.029 0.000 0.307 91 W C 2.324 179.058 176.519 0.359 0.000 1.200 91 W CA 0.093 57.558 57.345 0.200 0.000 1.297 91 W CB -1.623 27.948 29.460 0.185 0.000 1.140 91 W HN 0.300 nan 8.180 nan 0.000 0.507 92 Y N 0.161 120.629 120.300 0.280 0.000 2.224 92 Y HA -0.173 4.385 4.550 0.015 0.000 0.289 92 Y C 2.453 178.452 175.900 0.165 0.000 1.146 92 Y CA 0.582 58.790 58.100 0.180 0.000 1.182 92 Y CB -1.368 37.134 38.460 0.070 0.000 0.983 92 Y HN -0.068 nan 8.280 nan 0.000 0.524 93 I N -0.639 120.109 120.570 0.297 0.000 2.202 93 I HA -0.314 3.866 4.170 0.016 0.000 0.242 93 I C 2.492 178.711 176.117 0.171 0.000 1.091 93 I CA 1.505 62.916 61.300 0.185 0.000 1.368 93 I CB -0.314 37.764 38.000 0.131 0.000 1.058 93 I HN 0.121 nan 8.210 nan 0.000 0.410 94 Q N 1.005 120.930 119.800 0.207 0.000 2.061 94 Q HA -0.178 4.172 4.340 0.016 0.000 0.204 94 Q C 2.237 178.328 176.000 0.151 0.000 0.984 94 Q CA 2.325 58.233 55.803 0.174 0.000 0.846 94 Q CB -0.254 28.606 28.738 0.204 0.000 0.902 94 Q HN 0.343 nan 8.270 nan 0.000 0.421 95 S N 0.190 116.009 115.700 0.198 0.000 2.368 95 S HA -0.125 4.354 4.470 0.016 0.000 0.225 95 S C 1.777 176.410 174.600 0.056 0.000 1.030 95 S CA 1.127 59.394 58.200 0.113 0.000 0.999 95 S CB -0.466 62.831 63.200 0.162 0.000 0.844 95 S HN 0.513 nan 8.310 nan 0.000 0.459 96 L N 1.011 122.270 121.223 0.061 0.000 2.042 96 L HA -0.135 4.215 4.340 0.016 0.000 0.210 96 L C 2.214 179.074 176.870 -0.017 0.000 1.076 96 L CA 1.374 56.201 54.840 -0.022 0.000 0.749 96 L CB -0.287 41.767 42.059 -0.008 0.000 0.893 96 L HN 0.250 nan 8.230 nan 0.000 0.432 97 M N -0.645 118.980 119.600 0.042 0.000 2.117 97 M HA -0.191 4.299 4.480 0.016 0.000 0.262 97 M C 1.920 178.265 176.300 0.075 0.000 1.065 97 M CA 1.471 56.803 55.300 0.053 0.000 1.114 97 M CB -1.411 31.230 32.600 0.068 0.000 1.361 97 M HN 0.262 nan 8.290 nan 0.000 0.408 98 D N 0.536 120.991 120.400 0.091 0.000 2.149 98 D HA -0.095 4.554 4.640 0.016 0.000 0.198 98 D C 2.272 178.725 176.300 0.255 0.000 0.990 98 D CA 1.123 55.207 54.000 0.141 0.000 0.839 98 D CB -0.220 40.645 40.800 0.109 0.000 0.948 98 D HN 0.329 nan 8.370 nan 0.000 0.460 99 L N -0.019 121.308 121.223 0.172 0.000 2.095 99 L HA -0.071 4.278 4.340 0.016 0.000 0.204 99 L C 2.472 179.521 176.870 0.298 0.000 1.080 99 L CA 0.343 55.329 54.840 0.243 0.000 0.759 99 L CB -0.209 41.877 42.059 0.045 0.000 0.914 99 L HN -0.100 nan 8.230 nan 0.000 0.439 100 V N -0.117 119.849 119.914 0.087 0.000 2.594 100 V HA -0.269 3.860 4.120 0.016 0.000 0.253 100 V C 2.349 178.546 176.094 0.171 0.000 1.069 100 V CA 1.550 63.854 62.300 0.007 0.000 1.082 100 V CB -0.422 31.325 31.823 -0.126 0.000 0.680 100 V HN 0.437 nan 8.190 nan 0.000 0.469 101 E N -0.360 119.938 120.200 0.164 0.000 2.171 101 E HA -0.235 4.125 4.350 0.016 0.000 0.197 101 E C 1.805 178.439 176.600 0.057 0.000 0.997 101 E CA 1.440 57.879 56.400 0.065 0.000 0.810 101 E CB -0.172 29.507 29.700 -0.035 0.000 0.738 101 E HN 0.665 nan 8.360 nan 0.000 0.467 102 F N -0.361 119.718 119.950 0.216 0.000 2.699 102 F HA -0.074 4.470 4.527 0.028 0.000 0.298 102 F C 1.841 177.734 175.800 0.155 0.000 1.154 102 F CA 0.761 58.900 58.000 0.232 0.000 1.457 102 F CB -0.018 39.170 39.000 0.314 0.000 1.106 102 F HN 0.180 nan 8.300 nan 0.000 0.585 103 H N -0.106 119.053 119.070 0.148 0.000 2.546 103 H HA -0.065 4.499 4.556 0.014 0.000 0.277 103 H C 1.540 176.912 175.328 0.074 0.000 1.004 103 H CA 1.263 57.359 56.048 0.081 0.000 1.231 103 H CB 0.149 29.969 29.762 0.096 0.000 1.382 103 H HN 0.457 nan 8.280 nan 0.000 0.580 104 E N 0.611 120.912 120.200 0.169 0.000 2.474 104 E HA 0.078 4.437 4.350 0.016 0.000 0.195 104 E C 0.212 176.858 176.600 0.077 0.000 1.039 104 E CA -0.031 56.426 56.400 0.095 0.000 0.881 104 E CB 0.288 30.021 29.700 0.054 0.000 0.970 104 E HN 0.071 nan 8.360 nan 0.000 0.486 105 K N 0.775 121.246 120.400 0.118 0.000 2.095 105 K HA 0.343 4.673 4.320 0.016 0.000 0.252 105 K C -0.278 176.416 176.600 0.156 0.000 0.977 105 K CA -0.718 55.642 56.287 0.123 0.000 0.900 105 K CB 1.726 34.326 32.500 0.167 0.000 1.060 105 K HN 0.033 nan 8.250 nan 0.000 0.449 106 S N 1.274 117.030 115.700 0.093 0.000 2.537 106 S HA 0.216 4.695 4.470 0.016 0.000 0.275 106 S C -1.898 172.748 174.600 0.076 0.000 1.272 106 S CA -1.511 56.736 58.200 0.078 0.000 1.050 106 S CB 0.845 64.061 63.200 0.026 0.000 0.961 106 S HN 0.237 nan 8.310 nan 0.000 0.496 107 P HA -0.000 nan 4.420 nan 0.000 0.225 107 P C 0.173 177.428 177.300 -0.075 0.000 1.148 107 P CA 0.807 63.969 63.100 0.104 0.000 0.779 107 P CB 0.105 31.906 31.700 0.167 0.000 0.780 108 D N -1.626 118.746 120.400 -0.047 0.000 2.340 108 D HA -0.037 4.613 4.640 0.016 0.000 0.220 108 D C 0.352 176.605 176.300 -0.078 0.000 1.039 108 D CA 0.581 54.545 54.000 -0.060 0.000 0.866 108 D CB -0.266 40.515 40.800 -0.031 0.000 0.913 108 D HN 0.158 nan 8.370 nan 0.000 0.523 109 D N 1.718 122.060 120.400 -0.097 0.000 2.374 109 D HA -0.013 4.637 4.640 0.016 0.000 0.240 109 D C 1.334 177.556 176.300 -0.131 0.000 1.229 109 D CA -0.057 53.889 54.000 -0.090 0.000 0.895 109 D CB 0.822 41.582 40.800 -0.068 0.000 1.046 109 D HN -0.079 nan 8.370 nan 0.000 0.498 110 Q N 2.798 122.542 119.800 -0.094 0.000 2.135 110 Q HA -0.184 4.166 4.340 0.016 0.000 0.204 110 Q C 1.501 177.457 176.000 -0.074 0.000 0.981 110 Q CA 0.943 56.691 55.803 -0.091 0.000 0.856 110 Q CB 0.072 28.777 28.738 -0.055 0.000 0.902 110 Q HN 0.420 nan 8.270 nan 0.000 0.425 111 K N 0.656 121.028 120.400 -0.046 0.000 2.097 111 K HA 0.003 4.332 4.320 0.016 0.000 0.205 111 K C 1.930 178.537 176.600 0.012 0.000 1.050 111 K CA 1.047 57.327 56.287 -0.011 0.000 0.938 111 K CB -0.179 32.319 32.500 -0.002 0.000 0.718 111 K HN 0.147 nan 8.250 nan 0.000 0.442 112 A N 1.349 124.156 122.820 -0.022 0.000 1.933 112 A HA -0.120 4.209 4.320 0.016 0.000 0.218 112 A C 2.326 179.883 177.584 -0.045 0.000 1.175 112 A CA 1.181 53.248 52.037 0.049 0.000 0.628 112 A CB -0.535 18.446 19.000 -0.031 0.000 0.814 112 A HN 0.267 nan 8.150 nan 0.000 0.444 113 L N -0.810 120.239 121.223 -0.290 0.000 2.046 113 L HA -0.159 4.191 4.340 0.016 0.000 0.208 113 L C 2.934 179.796 176.870 -0.013 0.000 1.077 113 L CA 1.598 56.241 54.840 -0.328 0.000 0.747 113 L CB -0.526 41.337 42.059 -0.328 0.000 0.896 113 L HN 0.526 nan 8.230 nan 0.000 0.432 114 S N -0.287 115.424 115.700 0.019 0.000 2.368 114 S HA -0.182 4.298 4.470 0.016 0.000 0.224 114 S C 1.605 176.281 174.600 0.126 0.000 1.029 114 S CA 1.448 59.691 58.200 0.072 0.000 0.988 114 S CB -0.172 63.055 63.200 0.046 0.000 0.838 114 S HN 0.386 nan 8.310 nan 0.000 0.462 115 D N 0.369 120.879 120.400 0.183 0.000 2.178 115 D HA -0.057 4.593 4.640 0.016 0.000 0.201 115 D C 1.485 177.976 176.300 0.318 0.000 0.980 115 D CA 0.718 54.887 54.000 0.282 0.000 0.842 115 D CB -0.461 40.566 40.800 0.378 0.000 0.948 115 D HN 0.492 nan 8.370 nan 0.000 0.472 116 F N 1.256 121.198 119.950 -0.014 0.000 2.171 116 F HA -0.173 4.375 4.527 0.035 0.000 0.300 116 F C 2.140 177.837 175.800 -0.172 0.000 1.090 116 F CA 0.833 58.528 58.000 -0.509 0.000 1.293 116 F CB -0.189 38.541 39.000 -0.449 0.000 1.013 116 F HN -0.222 nan 8.300 nan 0.000 0.486 117 V N 0.354 120.317 119.914 0.082 0.000 2.358 117 V HA -0.279 3.851 4.120 0.016 0.000 0.246 117 V C 2.072 178.151 176.094 -0.026 0.000 1.047 117 V CA 2.180 64.523 62.300 0.072 0.000 1.035 117 V CB -0.664 31.263 31.823 0.173 0.000 0.658 117 V HN 0.253 nan 8.190 nan 0.000 0.452 118 D N -0.182 120.226 120.400 0.013 0.000 2.144 118 D HA -0.140 4.509 4.640 0.016 0.000 0.199 118 D C 2.248 178.526 176.300 -0.037 0.000 0.984 118 D CA 1.815 55.821 54.000 0.009 0.000 0.834 118 D CB -0.332 40.501 40.800 0.054 0.000 0.955 118 D HN 0.390 nan 8.370 nan 0.000 0.465 119 T N 1.020 115.530 114.554 -0.073 0.000 2.821 119 T HA -0.082 4.277 4.350 0.016 0.000 0.267 119 T C 1.882 176.438 174.700 -0.240 0.000 1.046 119 T CA 0.248 62.281 62.100 -0.112 0.000 1.139 119 T CB -0.090 68.737 68.868 -0.068 0.000 0.871 119 T HN -0.004 nan 8.240 nan 0.000 0.454 120 L N 0.816 121.818 121.223 -0.369 0.000 2.046 120 L HA 0.065 4.414 4.340 0.016 0.000 0.208 120 L C 2.216 178.976 176.870 -0.183 0.000 1.077 120 L CA 1.351 55.991 54.840 -0.332 0.000 0.747 120 L CB -0.828 41.034 42.059 -0.327 0.000 0.896 120 L HN 0.303 nan 8.230 nan 0.000 0.432 121 I N -0.843 119.654 120.570 -0.121 0.000 2.226 121 I HA -0.337 3.842 4.170 0.016 0.000 0.245 121 I C 2.542 178.601 176.117 -0.097 0.000 1.100 121 I CA 1.257 62.510 61.300 -0.079 0.000 1.374 121 I CB -0.293 37.680 38.000 -0.045 0.000 1.057 121 I HN 0.268 nan 8.210 nan 0.000 0.413 122 K N 0.855 121.195 120.400 -0.100 0.000 2.057 122 K HA -0.159 4.170 4.320 0.016 0.000 0.207 122 K C 2.088 178.597 176.600 -0.152 0.000 1.049 122 K CA 1.405 57.634 56.287 -0.097 0.000 0.931 122 K CB 0.024 32.487 32.500 -0.061 0.000 0.714 122 K HN 0.088 nan 8.250 nan 0.000 0.440 123 V N 1.320 121.108 119.914 -0.209 0.000 2.295 123 V HA -0.228 3.901 4.120 0.016 0.000 0.246 123 V C 2.555 178.396 176.094 -0.421 0.000 1.049 123 V CA 2.075 64.154 62.300 -0.368 0.000 1.024 123 V CB -0.563 31.032 31.823 -0.381 0.000 0.648 123 V HN 0.417 nan 8.190 nan 0.000 0.447 124 R N 0.297 120.655 120.500 -0.236 0.000 2.091 124 R HA -0.207 4.143 4.340 0.016 0.000 0.238 124 R C 2.208 178.470 176.300 -0.064 0.000 1.136 124 R CA 2.118 58.149 56.100 -0.116 0.000 0.959 124 R CB -0.290 29.979 30.300 -0.052 0.000 0.856 124 R HN 0.534 nan 8.270 nan 0.000 0.437 125 N N 0.574 119.216 118.700 -0.096 0.000 2.084 125 N HA -0.207 4.542 4.740 0.016 0.000 0.190 125 N C 1.739 177.186 175.510 -0.105 0.000 1.030 125 N CA 1.333 54.329 53.050 -0.090 0.000 0.849 125 N CB -0.429 37.992 38.487 -0.110 0.000 1.012 125 N HN 0.298 nan 8.380 nan 0.000 0.423 126 R N 0.427 120.830 120.500 -0.162 0.000 2.127 126 R HA -0.072 4.277 4.340 0.016 0.000 0.238 126 R C 1.080 177.277 176.300 -0.172 0.000 1.134 126 R CA 1.356 57.320 56.100 -0.227 0.000 0.975 126 R CB -0.160 30.045 30.300 -0.158 0.000 0.865 126 R HN 0.526 nan 8.270 nan 0.000 0.447 127 H N -2.244 116.764 119.070 -0.104 0.000 2.539 127 H HA -0.029 4.542 4.556 0.025 0.000 0.269 127 H C 1.279 176.623 175.328 0.027 0.000 0.980 127 H CA 0.120 56.181 56.048 0.021 0.000 1.152 127 H CB 0.255 30.109 29.762 0.152 0.000 1.407 127 H HN 0.371 nan 8.280 nan 0.000 0.564 128 H N 1.775 120.848 119.070 0.006 0.000 2.357 128 H HA -0.130 4.433 4.556 0.011 0.000 0.296 128 H C 1.438 176.782 175.328 0.027 0.000 1.108 128 H CA 1.634 57.684 56.048 0.004 0.000 1.273 128 H CB 0.163 29.898 29.762 -0.046 0.000 1.367 128 H HN 0.241 nan 8.280 nan 0.000 0.498 129 N N 0.001 118.681 118.700 -0.034 0.000 2.322 129 N HA -0.022 4.728 4.740 0.016 0.000 0.194 129 N C 1.549 177.174 175.510 0.192 0.000 1.126 129 N CA 0.445 53.505 53.050 0.016 0.000 0.845 129 N CB 0.556 39.090 38.487 0.078 0.000 0.976 129 N HN 0.212 nan 8.380 nan 0.000 0.475 130 V N 0.681 120.738 119.914 0.238 0.000 2.282 130 V HA -0.241 3.888 4.120 0.016 0.000 0.249 130 V C 2.397 178.703 176.094 0.353 0.000 1.057 130 V CA 1.473 63.995 62.300 0.370 0.000 1.032 130 V CB -0.362 31.664 31.823 0.337 0.000 0.645 130 V HN 0.073 nan 8.190 nan 0.000 0.447 131 V N 0.198 120.281 119.914 0.281 0.000 2.233 131 V HA -0.182 3.948 4.120 0.016 0.000 0.247 131 V C 0.190 176.401 176.094 0.195 0.000 1.050 131 V CA 2.733 65.219 62.300 0.309 0.000 1.010 131 V CB -2.037 29.831 31.823 0.074 0.000 0.637 131 V HN 0.530 nan 8.190 nan 0.000 0.444 132 P HA -0.087 nan 4.420 nan 0.000 0.218 132 P C 1.755 179.119 177.300 0.105 0.000 1.149 132 P CA 1.537 64.662 63.100 0.042 0.000 0.817 132 P CB -0.191 31.525 31.700 0.027 0.000 0.785 133 T N -0.564 114.081 114.554 0.151 0.000 2.737 133 T HA -0.152 4.208 4.350 0.016 0.000 0.265 133 T C 1.734 176.456 174.700 0.038 0.000 1.038 133 T CA 1.553 63.723 62.100 0.118 0.000 1.144 133 T CB -0.727 68.262 68.868 0.201 0.000 0.866 133 T HN 0.041 nan 8.240 nan 0.000 0.434 134 M N 2.133 121.762 119.600 0.048 0.000 2.117 134 M HA 0.090 4.580 4.480 0.016 0.000 0.262 134 M C 2.305 178.623 176.300 0.031 0.000 1.065 134 M CA 1.466 56.716 55.300 -0.083 0.000 1.114 134 M CB -0.957 31.509 32.600 -0.224 0.000 1.361 134 M HN 0.195 nan 8.290 nan 0.000 0.408 135 A N -0.558 122.365 122.820 0.171 0.000 1.908 135 A HA -0.259 4.071 4.320 0.016 0.000 0.218 135 A C 2.131 179.779 177.584 0.106 0.000 1.181 135 A CA 2.157 54.323 52.037 0.215 0.000 0.627 135 A CB -1.023 18.018 19.000 0.070 0.000 0.818 135 A HN 0.638 nan 8.150 nan 0.000 0.445 136 Q N -0.093 119.749 119.800 0.071 0.000 2.124 136 Q HA -0.036 4.314 4.340 0.016 0.000 0.202 136 Q C 1.950 177.953 176.000 0.006 0.000 0.977 136 Q CA 2.160 57.986 55.803 0.038 0.000 0.850 136 Q CB -1.072 27.699 28.738 0.054 0.000 0.901 136 Q HN 0.504 nan 8.270 nan 0.000 0.429 137 G N 0.718 109.507 108.800 -0.018 0.000 2.421 137 G HA2 -0.198 3.771 3.960 0.016 0.000 0.216 137 G HA3 -0.198 3.771 3.960 0.016 0.000 0.216 137 G C 1.342 176.242 174.900 0.001 0.000 1.171 137 G CA 0.906 45.978 45.100 -0.046 0.000 0.775 137 G HN 0.371 nan 8.290 nan 0.000 0.543 138 I N 1.044 121.626 120.570 0.021 0.000 2.179 138 I HA -0.103 4.076 4.170 0.016 0.000 0.242 138 I C 2.824 178.997 176.117 0.094 0.000 1.088 138 I CA 0.938 62.291 61.300 0.087 0.000 1.357 138 I CB -0.931 37.135 38.000 0.110 0.000 1.051 138 I HN 0.188 nan 8.210 nan 0.000 0.409 139 I N 0.713 121.303 120.570 0.032 0.000 2.226 139 I HA -0.291 3.888 4.170 0.016 0.000 0.245 139 I C 2.490 178.592 176.117 -0.024 0.000 1.100 139 I CA 1.393 62.672 61.300 -0.035 0.000 1.374 139 I CB -0.321 37.592 38.000 -0.146 0.000 1.057 139 I HN 0.287 nan 8.210 nan 0.000 0.413 140 E N -0.066 120.135 120.200 0.001 0.000 2.051 140 E HA -0.271 4.089 4.350 0.016 0.000 0.192 140 E C 2.114 178.734 176.600 0.033 0.000 0.991 140 E CA 1.427 57.831 56.400 0.006 0.000 0.799 140 E CB -0.288 29.418 29.700 0.011 0.000 0.748 140 E HN 0.473 nan 8.360 nan 0.000 0.449 141 Y N 2.152 122.419 120.300 -0.054 0.000 2.145 141 Y HA -0.205 4.355 4.550 0.016 0.000 0.286 141 Y C 1.893 177.771 175.900 -0.037 0.000 1.145 141 Y CA 1.541 59.610 58.100 -0.053 0.000 1.148 141 Y CB 0.060 38.480 38.460 -0.067 0.000 0.981 141 Y HN -0.183 nan 8.280 nan 0.000 0.507 142 K N -0.305 119.988 120.400 -0.179 0.000 2.103 142 K HA -0.133 4.196 4.320 0.016 0.000 0.204 142 K C 1.568 178.057 176.600 -0.185 0.000 1.052 142 K CA 1.503 57.646 56.287 -0.241 0.000 0.945 142 K CB -0.221 32.237 32.500 -0.069 0.000 0.722 142 K HN 0.336 nan 8.250 nan 0.000 0.443 143 D N 0.572 120.900 120.400 -0.119 0.000 2.144 143 D HA -0.085 4.565 4.640 0.016 0.000 0.200 143 D C 1.606 177.848 176.300 -0.096 0.000 0.978 143 D CA 1.127 55.072 54.000 -0.091 0.000 0.833 143 D CB 0.076 40.837 40.800 -0.066 0.000 0.961 143 D HN 0.198 nan 8.370 nan 0.000 0.470 144 A N -0.886 121.868 122.820 -0.110 0.000 2.095 144 A HA 0.176 4.506 4.320 0.016 0.000 0.212 144 A C 0.838 178.346 177.584 -0.126 0.000 1.162 144 A CA 0.104 52.086 52.037 -0.091 0.000 0.753 144 A CB 0.234 19.202 19.000 -0.052 0.000 0.840 144 A HN 0.276 nan 8.150 nan 0.000 0.468 145 C N -1.069 118.090 119.300 -0.235 0.000 2.493 145 C HA 0.640 5.109 4.460 0.016 0.000 0.326 145 C C 0.659 175.490 174.990 -0.265 0.000 1.200 145 C CA -0.712 58.148 59.018 -0.264 0.000 1.739 145 C CB 1.054 28.563 27.740 -0.385 0.000 2.300 145 C HN 0.448 nan 8.230 nan 0.000 0.500 146 T N 1.316 115.773 114.554 -0.161 0.000 2.884 146 T HA 0.499 4.859 4.350 0.016 0.000 0.298 146 T C -0.663 173.962 174.700 -0.124 0.000 0.998 146 T CA 0.063 62.094 62.100 -0.114 0.000 1.124 146 T CB 0.139 68.971 68.868 -0.061 0.000 0.931 146 T HN 0.546 nan 8.240 nan 0.000 0.531 147 V N 6.687 126.544 119.914 -0.095 0.000 2.577 147 V HA 0.361 4.491 4.120 0.016 0.000 0.303 147 V C -0.089 176.005 176.094 -0.000 0.000 1.042 147 V CA -1.152 61.121 62.300 -0.046 0.000 0.872 147 V CB 1.940 33.726 31.823 -0.063 0.000 0.998 147 V HN 1.020 nan 8.190 nan 0.000 0.423 148 D N 4.836 125.250 120.400 0.024 0.000 2.344 148 D HA 0.232 4.881 4.640 0.016 0.000 0.244 148 D C -2.072 174.250 176.300 0.037 0.000 1.134 148 D CA -1.714 52.300 54.000 0.025 0.000 0.930 148 D CB 1.396 42.210 40.800 0.024 0.000 1.175 148 D HN 0.169 nan 8.370 nan 0.000 0.437 149 P HA -0.157 nan 4.420 nan 0.000 0.216 149 P C 1.641 178.967 177.300 0.044 0.000 1.150 149 P CA 0.737 63.858 63.100 0.035 0.000 0.843 149 P CB 0.223 31.936 31.700 0.022 0.000 0.787 150 V N -0.739 119.197 119.914 0.038 0.000 2.307 150 V HA -0.234 3.895 4.120 0.016 0.000 0.245 150 V C 2.292 178.429 176.094 0.072 0.000 1.045 150 V CA 2.553 64.877 62.300 0.040 0.000 1.024 150 V CB -1.743 30.095 31.823 0.025 0.000 0.651 150 V HN 0.186 nan 8.190 nan 0.000 0.449 151 T N -0.412 114.193 114.554 0.085 0.000 2.777 151 T HA -0.192 4.168 4.350 0.016 0.000 0.266 151 T C 1.809 176.598 174.700 0.147 0.000 1.040 151 T CA 1.764 63.938 62.100 0.123 0.000 1.141 151 T CB -0.492 68.457 68.868 0.135 0.000 0.868 151 T HN 0.527 nan 8.240 nan 0.000 0.444 152 N N 0.399 119.173 118.700 0.124 0.000 2.104 152 N HA -0.180 4.570 4.740 0.016 0.000 0.190 152 N C 2.141 177.739 175.510 0.147 0.000 1.024 152 N CA 1.111 54.239 53.050 0.131 0.000 0.853 152 N CB -0.051 38.493 38.487 0.096 0.000 1.008 152 N HN 0.430 nan 8.380 nan 0.000 0.424 153 Q N 0.506 120.379 119.800 0.122 0.000 2.079 153 Q HA -0.078 4.271 4.340 0.016 0.000 0.200 153 Q C 1.466 177.562 176.000 0.159 0.000 0.974 153 Q CA 1.091 56.967 55.803 0.121 0.000 0.840 153 Q CB 0.181 28.964 28.738 0.075 0.000 0.898 153 Q HN 0.360 nan 8.270 nan 0.000 0.430 154 N N 0.192 118.993 118.700 0.168 0.000 2.244 154 N HA -0.125 4.625 4.740 0.016 0.000 0.183 154 N C 1.750 177.482 175.510 0.370 0.000 1.016 154 N CA 0.908 54.107 53.050 0.248 0.000 0.866 154 N CB -0.110 38.567 38.487 0.316 0.000 0.980 154 N HN 0.301 nan 8.380 nan 0.000 0.430 155 L N 0.695 122.089 121.223 0.286 0.000 2.056 155 L HA -0.171 4.179 4.340 0.016 0.000 0.207 155 L C 2.580 179.638 176.870 0.313 0.000 1.078 155 L CA 1.010 56.022 54.840 0.286 0.000 0.749 155 L CB -0.401 41.790 42.059 0.220 0.000 0.901 155 L HN 0.123 nan 8.230 nan 0.000 0.433 156 Q N -0.149 119.830 119.800 0.297 0.000 2.061 156 Q HA -0.285 4.064 4.340 0.016 0.000 0.204 156 Q C 2.136 178.323 176.000 0.312 0.000 0.984 156 Q CA 2.021 58.028 55.803 0.338 0.000 0.846 156 Q CB -0.587 28.318 28.738 0.279 0.000 0.902 156 Q HN 0.466 nan 8.270 nan 0.000 0.421 157 Y N -0.131 120.240 120.300 0.118 0.000 2.128 157 Y HA -0.249 4.312 4.550 0.018 0.000 0.284 157 Y C 1.895 177.831 175.900 0.060 0.000 1.154 157 Y CA 1.976 60.077 58.100 0.002 0.000 1.149 157 Y CB -0.656 37.690 38.460 -0.191 0.000 0.976 157 Y HN 0.310 nan 8.280 nan 0.000 0.505 158 F N 0.166 120.186 119.950 0.117 0.000 2.102 158 F HA -0.213 4.324 4.527 0.017 0.000 0.298 158 F C 1.928 177.681 175.800 -0.078 0.000 1.105 158 F CA 1.805 59.842 58.000 0.063 0.000 1.239 158 F CB -0.740 38.340 39.000 0.133 0.000 0.991 158 F HN 0.046 nan 8.300 nan 0.000 0.474 159 L N 0.025 121.113 121.223 -0.225 0.000 2.083 159 L HA -0.227 4.123 4.340 0.016 0.000 0.209 159 L C 2.173 178.828 176.870 -0.359 0.000 1.083 159 L CA 1.440 55.941 54.840 -0.564 0.000 0.752 159 L CB -0.861 40.773 42.059 -0.709 0.000 0.899 159 L HN 0.114 nan 8.230 nan 0.000 0.433 160 D N -0.012 120.359 120.400 -0.048 0.000 2.117 160 D HA -0.146 4.504 4.640 0.016 0.000 0.197 160 D C 2.380 178.606 176.300 -0.124 0.000 0.987 160 D CA 1.163 55.203 54.000 0.067 0.000 0.829 160 D CB -0.011 40.835 40.800 0.076 0.000 0.961 160 D HN 0.240 nan 8.370 nan 0.000 0.460 161 R N -0.593 119.731 120.500 -0.293 0.000 2.073 161 R HA -0.051 4.298 4.340 0.016 0.000 0.229 161 R C 2.272 178.369 176.300 -0.338 0.000 1.120 161 R CA 0.646 56.557 56.100 -0.314 0.000 0.967 161 R CB -0.455 29.618 30.300 -0.379 0.000 0.862 161 R HN 0.166 nan 8.270 nan 0.000 0.436 162 F N 0.449 119.964 119.950 -0.725 0.000 2.102 162 F HA -0.220 4.318 4.527 0.019 0.000 0.298 162 F C 1.633 177.176 175.800 -0.427 0.000 1.105 162 F CA 1.483 59.042 58.000 -0.736 0.000 1.239 162 F CB -0.247 37.959 39.000 -1.323 0.000 0.991 162 F HN -0.014 nan 8.300 nan 0.000 0.474 163 Y N -1.315 118.833 120.300 -0.253 0.000 2.314 163 Y HA -0.216 4.342 4.550 0.013 0.000 0.293 163 Y C 2.400 178.094 175.900 -0.343 0.000 1.129 163 Y CA 0.700 58.645 58.100 -0.259 0.000 1.201 163 Y CB -0.308 38.098 38.460 -0.090 0.000 0.999 163 Y HN 0.174 nan 8.280 nan 0.000 0.541 164 M N 0.853 120.360 119.600 -0.154 0.000 2.132 164 M HA -0.219 4.270 4.480 0.016 0.000 0.263 164 M C 1.989 178.130 176.300 -0.266 0.000 1.065 164 M CA 1.539 56.706 55.300 -0.221 0.000 1.122 164 M CB -0.667 31.856 32.600 -0.129 0.000 1.365 164 M HN 0.147 nan 8.290 nan 0.000 0.411 165 N N 0.396 118.939 118.700 -0.261 0.000 2.069 165 N HA -0.261 4.489 4.740 0.016 0.000 0.191 165 N C 2.025 177.360 175.510 -0.292 0.000 1.031 165 N CA 1.937 54.835 53.050 -0.253 0.000 0.852 165 N CB -0.373 37.948 38.487 -0.277 0.000 1.018 165 N HN 0.542 nan 8.380 nan 0.000 0.423 166 R N 0.577 120.859 120.500 -0.363 0.000 2.081 166 R HA -0.043 4.307 4.340 0.016 0.000 0.235 166 R C 2.478 178.636 176.300 -0.236 0.000 1.131 166 R CA 1.102 57.043 56.100 -0.264 0.000 0.960 166 R CB -0.326 29.846 30.300 -0.214 0.000 0.856 166 R HN 0.277 nan 8.270 nan 0.000 0.436 167 I N 1.298 121.657 120.570 -0.351 0.000 2.208 167 I HA -0.302 3.877 4.170 0.016 0.000 0.245 167 I C 2.587 178.397 176.117 -0.512 0.000 1.097 167 I CA 1.742 62.743 61.300 -0.498 0.000 1.363 167 I CB -0.271 37.223 38.000 -0.844 0.000 1.051 167 I HN 0.387 nan 8.210 nan 0.000 0.413 168 S N -0.049 115.370 115.700 -0.469 0.000 2.387 168 S HA -0.177 4.302 4.470 0.016 0.000 0.226 168 S C 2.127 176.701 174.600 -0.042 0.000 1.026 168 S CA 1.477 59.557 58.200 -0.200 0.000 0.972 168 S CB -0.997 62.215 63.200 0.019 0.000 0.814 168 S HN 0.573 nan 8.310 nan 0.000 0.477 169 T N -0.117 114.386 114.554 -0.085 0.000 2.857 169 T HA 0.044 4.403 4.350 0.016 0.000 0.266 169 T C 1.967 176.662 174.700 -0.008 0.000 1.048 169 T CA 0.913 62.987 62.100 -0.043 0.000 1.139 169 T CB -0.500 68.311 68.868 -0.095 0.000 0.874 169 T HN 0.449 nan 8.240 nan 0.000 0.455 170 R N 0.051 120.540 120.500 -0.018 0.000 2.081 170 R HA -0.014 4.336 4.340 0.016 0.000 0.235 170 R C 2.495 178.830 176.300 0.058 0.000 1.131 170 R CA 1.598 57.714 56.100 0.027 0.000 0.960 170 R CB -0.393 29.925 30.300 0.030 0.000 0.856 170 R HN 0.428 nan 8.270 nan 0.000 0.436 171 M N 0.676 120.315 119.600 0.066 0.000 2.067 171 M HA -0.144 4.346 4.480 0.016 0.000 0.260 171 M C 1.797 178.149 176.300 0.087 0.000 1.069 171 M CA 1.748 57.121 55.300 0.122 0.000 1.117 171 M CB -0.284 32.452 32.600 0.226 0.000 1.334 171 M HN 0.184 nan 8.290 nan 0.000 0.407 172 L N -0.899 120.386 121.223 0.103 0.000 2.017 172 L HA -0.238 4.111 4.340 0.016 0.000 0.208 172 L C 2.565 179.523 176.870 0.146 0.000 1.073 172 L CA 1.645 56.556 54.840 0.119 0.000 0.745 172 L CB -0.918 41.259 42.059 0.196 0.000 0.894 172 L HN 0.448 nan 8.230 nan 0.000 0.432 173 M N -0.382 119.280 119.600 0.104 0.000 2.117 173 M HA -0.197 4.293 4.480 0.016 0.000 0.262 173 M C 1.906 178.281 176.300 0.124 0.000 1.065 173 M CA 1.867 57.224 55.300 0.094 0.000 1.114 173 M CB -0.605 31.996 32.600 0.001 0.000 1.361 173 M HN 0.339 nan 8.290 nan 0.000 0.408 174 N N -0.339 118.412 118.700 0.085 0.000 2.188 174 N HA -0.206 4.543 4.740 0.016 0.000 0.184 174 N C 1.771 177.324 175.510 0.072 0.000 1.018 174 N CA 0.781 53.874 53.050 0.071 0.000 0.858 174 N CB -0.078 38.442 38.487 0.055 0.000 0.989 174 N HN 0.232 nan 8.380 nan 0.000 0.426 175 Q N 0.702 120.526 119.800 0.041 0.000 2.096 175 Q HA -0.203 4.146 4.340 0.016 0.000 0.204 175 Q C 1.773 177.865 176.000 0.154 0.000 0.982 175 Q CA 1.662 57.438 55.803 -0.044 0.000 0.850 175 Q CB -0.255 28.279 28.738 -0.338 0.000 0.901 175 Q HN 0.480 nan 8.270 nan 0.000 0.422 176 H N -0.867 118.382 119.070 0.297 0.000 2.333 176 H HA 0.019 4.574 4.556 -0.002 0.000 0.302 176 H C 1.747 177.286 175.328 0.352 0.000 1.075 176 H CA 1.914 58.299 56.048 0.561 0.000 1.348 176 H CB -0.071 30.055 29.762 0.607 0.000 1.393 176 H HN 0.280 nan 8.280 nan 0.000 0.509 177 I N 0.061 120.813 120.570 0.303 0.000 2.127 177 I HA -0.294 3.885 4.170 0.016 0.000 0.241 177 I C 2.175 178.329 176.117 0.061 0.000 1.075 177 I CA 1.273 62.669 61.300 0.161 0.000 1.334 177 I CB -0.327 37.735 38.000 0.102 0.000 1.040 177 I HN 0.267 nan 8.210 nan 0.000 0.405 178 L N 0.156 121.399 121.223 0.033 0.000 2.187 178 L HA -0.217 4.132 4.340 0.016 0.000 0.213 178 L C 2.344 179.160 176.870 -0.090 0.000 1.100 178 L CA 1.429 56.258 54.840 -0.019 0.000 0.765 178 L CB -0.341 41.711 42.059 -0.013 0.000 0.904 178 L HN 0.290 nan 8.230 nan 0.000 0.437 179 I N -2.161 118.298 120.570 -0.185 0.000 2.731 179 I HA -0.120 4.059 4.170 0.016 0.000 0.260 179 I C 1.432 177.227 176.117 -0.538 0.000 1.138 179 I CA 0.899 61.940 61.300 -0.432 0.000 1.461 179 I CB 0.126 37.710 38.000 -0.693 0.000 1.128 179 I HN 0.051 nan 8.210 nan 0.000 0.438 180 F N 0.611 120.503 119.950 -0.097 0.000 2.678 180 F HA 0.174 4.704 4.527 0.006 0.000 0.305 180 F C 1.547 177.308 175.800 -0.064 0.000 1.090 180 F CA -0.560 57.362 58.000 -0.130 0.000 1.272 180 F CB 0.074 38.886 39.000 -0.315 0.000 1.060 180 F HN -0.092 nan 8.300 nan 0.000 0.576 181 S N -0.275 115.482 115.700 0.095 0.000 2.593 181 S HA 0.063 4.542 4.470 0.016 0.000 0.269 181 S C 0.834 175.466 174.600 0.052 0.000 1.334 181 S CA -0.637 57.610 58.200 0.079 0.000 1.015 181 S CB 1.089 64.321 63.200 0.055 0.000 0.912 181 S HN 0.114 nan 8.310 nan 0.000 0.541 182 D N 0.954 121.381 120.400 0.045 0.000 2.162 182 D HA 0.008 4.657 4.640 0.016 0.000 0.205 182 D C 1.096 177.406 176.300 0.016 0.000 0.964 182 D CA 1.600 55.618 54.000 0.030 0.000 0.847 182 D CB -0.065 40.752 40.800 0.028 0.000 0.988 182 D HN 0.718 nan 8.370 nan 0.000 0.480 183 S N -0.750 114.958 115.700 0.014 0.000 2.835 183 S HA 0.318 4.798 4.470 0.016 0.000 0.248 183 S C 0.229 174.829 174.600 0.000 0.000 1.070 183 S CA -0.601 57.601 58.200 0.004 0.000 1.090 183 S CB 0.527 63.728 63.200 0.003 0.000 0.978 183 S HN 0.002 nan 8.310 nan 0.000 0.510 184 Q N 0.873 120.675 119.800 0.002 0.000 2.330 184 Q HA 0.101 4.450 4.340 0.016 0.000 0.290 184 Q C 0.488 176.486 176.000 -0.004 0.000 0.805 184 Q CA 0.316 56.118 55.803 -0.001 0.000 1.054 184 Q CB 0.683 29.424 28.738 0.004 0.000 1.367 184 Q HN 0.692 nan 8.270 nan 0.000 0.387 185 T N -3.005 111.541 114.554 -0.014 0.000 3.055 185 T HA 0.224 4.583 4.350 0.016 0.000 0.265 185 T C 1.116 175.796 174.700 -0.033 0.000 1.111 185 T CA 0.696 62.779 62.100 -0.028 0.000 1.118 185 T CB 0.092 68.938 68.868 -0.037 0.000 0.909 185 T HN 0.508 nan 8.240 nan 0.000 0.501 186 G N 1.866 110.648 108.800 -0.030 0.000 2.804 186 G HA2 -0.248 3.722 3.960 0.016 0.000 0.230 186 G HA3 -0.248 3.722 3.960 0.016 0.000 0.230 186 G C -0.461 174.400 174.900 -0.064 0.000 1.386 186 G CA -0.415 44.664 45.100 -0.036 0.000 0.875 186 G HN 0.657 nan 8.290 nan 0.000 0.557 187 N N 1.009 119.649 118.700 -0.100 0.000 2.365 187 N HA 0.108 4.857 4.740 0.016 0.000 0.265 187 N C -0.721 174.687 175.510 -0.170 0.000 1.288 187 N CA -0.390 52.547 53.050 -0.190 0.000 0.869 187 N CB 1.006 39.251 38.487 -0.403 0.000 1.071 187 N HN 0.186 nan 8.380 nan 0.000 0.480 188 P HA -0.068 nan 4.420 nan 0.000 0.223 188 P C 1.093 178.345 177.300 -0.080 0.000 1.151 188 P CA 0.937 63.985 63.100 -0.087 0.000 0.787 188 P CB 0.192 31.851 31.700 -0.068 0.000 0.788 189 S N -2.605 113.014 115.700 -0.135 0.000 2.489 189 S HA -0.045 4.434 4.470 0.016 0.000 0.228 189 S C 0.728 175.373 174.600 0.075 0.000 0.995 189 S CA 0.207 58.370 58.200 -0.061 0.000 0.934 189 S CB -1.062 62.089 63.200 -0.082 0.000 0.771 189 S HN 0.289 nan 8.310 nan 0.000 0.522 190 H N -0.327 118.728 119.070 -0.026 0.000 2.559 190 H HA 0.559 5.119 4.556 0.008 0.000 0.343 190 H C -0.695 174.604 175.328 -0.049 0.000 1.209 190 H CA -1.218 54.809 56.048 -0.034 0.000 1.287 190 H CB 1.247 30.987 29.762 -0.038 0.000 1.650 190 H HN 0.117 nan 8.280 nan 0.000 0.567 191 I N 2.538 123.154 120.570 0.076 0.000 2.347 191 I HA 0.188 4.367 4.170 0.016 0.000 0.283 191 I C 0.865 176.965 176.117 -0.028 0.000 1.058 191 I CA 0.127 61.426 61.300 -0.002 0.000 1.202 191 I CB 0.397 38.384 38.000 -0.022 0.000 1.386 191 I HN 1.021 nan 8.210 nan 0.000 0.475 192 G N 5.078 113.858 108.800 -0.033 0.000 2.556 192 G HA2 -0.349 3.620 3.960 0.016 0.000 0.283 192 G HA3 -0.349 3.620 3.960 0.016 0.000 0.283 192 G C 0.673 175.571 174.900 -0.003 0.000 1.177 192 G CA 0.432 45.504 45.100 -0.047 0.000 0.978 192 G HN 0.713 nan 8.290 nan 0.000 0.554 193 S N -0.148 115.524 115.700 -0.047 0.000 2.605 193 S HA 0.536 5.015 4.470 0.016 0.000 0.217 193 S C 0.874 175.373 174.600 -0.168 0.000 0.958 193 S CA 0.436 58.603 58.200 -0.054 0.000 0.919 193 S CB -0.029 63.127 63.200 -0.072 0.000 0.780 193 S HN 0.672 nan 8.310 nan 0.000 0.507 194 I N 2.260 122.728 120.570 -0.171 0.000 2.385 194 I HA 0.356 4.535 4.170 0.016 0.000 0.294 194 I C -0.556 175.412 176.117 -0.250 0.000 0.988 194 I CA -0.594 60.564 61.300 -0.236 0.000 1.265 194 I CB 1.255 39.133 38.000 -0.204 0.000 1.388 194 I HN 0.059 nan 8.210 nan 0.000 0.480 195 D N 8.403 128.618 120.400 -0.310 0.000 2.392 195 D HA 0.290 4.939 4.640 0.016 0.000 0.228 195 D C -1.958 174.300 176.300 -0.070 0.000 1.074 195 D CA -2.284 51.574 54.000 -0.236 0.000 0.838 195 D CB 2.058 42.650 40.800 -0.347 0.000 1.067 195 D HN 0.136 nan 8.370 nan 0.000 0.511 196 P HA -0.010 nan 4.420 nan 0.000 0.225 196 P C -0.192 177.128 177.300 0.034 0.000 1.148 196 P CA 0.762 63.860 63.100 -0.003 0.000 0.779 196 P CB 0.304 32.003 31.700 -0.001 0.000 0.780 197 N N -1.518 117.223 118.700 0.069 0.000 2.672 197 N HA 0.065 4.815 4.740 0.016 0.000 0.295 197 N C -0.961 174.706 175.510 0.262 0.000 1.924 197 N CA -0.326 52.810 53.050 0.142 0.000 0.851 197 N CB 0.056 38.576 38.487 0.055 0.000 1.281 197 N HN 0.008 nan 8.380 nan 0.000 0.494 198 C N 1.429 120.826 119.300 0.161 0.000 2.638 198 C HA 0.019 4.488 4.460 0.016 0.000 0.410 198 C C 0.918 175.918 174.990 0.016 0.000 1.404 198 C CA -0.029 59.050 59.018 0.102 0.000 1.651 198 C CB -0.918 26.872 27.740 0.084 0.000 2.495 198 C HN 0.421 nan 8.230 nan 0.000 0.606 199 D N 5.070 125.447 120.400 -0.038 0.000 2.470 199 D HA 0.093 4.742 4.640 0.016 0.000 0.226 199 D C 1.186 177.400 176.300 -0.143 0.000 1.196 199 D CA 0.085 53.920 54.000 -0.275 0.000 0.979 199 D CB 0.643 41.386 40.800 -0.095 0.000 1.059 199 D HN 0.510 nan 8.370 nan 0.000 0.515 200 V N 3.448 123.268 119.914 -0.157 0.000 2.252 200 V HA -0.297 3.832 4.120 0.016 0.000 0.249 200 V C 2.560 178.631 176.094 -0.038 0.000 1.056 200 V CA 1.436 63.693 62.300 -0.072 0.000 1.022 200 V CB -0.466 31.310 31.823 -0.079 0.000 0.641 200 V HN 0.451 nan 8.190 nan 0.000 0.445 201 V N 0.245 120.122 119.914 -0.060 0.000 2.332 201 V HA -0.282 3.847 4.120 0.016 0.000 0.248 201 V C 2.698 178.797 176.094 0.008 0.000 1.055 201 V CA 2.043 64.330 62.300 -0.022 0.000 1.038 201 V CB -1.236 30.567 31.823 -0.033 0.000 0.651 201 V HN 0.581 nan 8.190 nan 0.000 0.450 202 A N -0.139 122.680 122.820 -0.001 0.000 1.902 202 A HA -0.151 4.178 4.320 0.016 0.000 0.217 202 A C 2.373 180.003 177.584 0.078 0.000 1.181 202 A CA 2.089 54.148 52.037 0.036 0.000 0.623 202 A CB -0.629 18.392 19.000 0.034 0.000 0.818 202 A HN 0.366 nan 8.150 nan 0.000 0.443 203 V N -0.469 119.495 119.914 0.084 0.000 2.358 203 V HA -0.211 3.919 4.120 0.016 0.000 0.246 203 V C 2.539 178.717 176.094 0.140 0.000 1.047 203 V CA 1.803 64.186 62.300 0.139 0.000 1.035 203 V CB -0.897 31.005 31.823 0.130 0.000 0.658 203 V HN 0.355 nan 8.190 nan 0.000 0.452 204 V N -0.041 119.947 119.914 0.124 0.000 2.255 204 V HA -0.364 3.766 4.120 0.016 0.000 0.247 204 V C 2.545 178.779 176.094 0.233 0.000 1.051 204 V CA 2.345 64.772 62.300 0.212 0.000 1.018 204 V CB -0.788 31.133 31.823 0.164 0.000 0.641 204 V HN 0.599 nan 8.190 nan 0.000 0.445 205 Q N -0.568 119.305 119.800 0.123 0.000 2.084 205 Q HA -0.281 4.069 4.340 0.016 0.000 0.202 205 Q C 2.080 178.159 176.000 0.131 0.000 0.978 205 Q CA 2.062 57.918 55.803 0.088 0.000 0.844 205 Q CB -0.285 28.479 28.738 0.044 0.000 0.898 205 Q HN 0.722 nan 8.270 nan 0.000 0.426 206 D N 0.118 120.602 120.400 0.141 0.000 2.117 206 D HA -0.119 4.530 4.640 0.016 0.000 0.198 206 D C 1.806 178.200 176.300 0.157 0.000 0.982 206 D CA 1.326 55.426 54.000 0.166 0.000 0.828 206 D CB -0.008 40.926 40.800 0.225 0.000 0.967 206 D HN 0.250 nan 8.370 nan 0.000 0.464 207 A N -0.394 122.455 122.820 0.049 0.000 1.902 207 A HA -0.119 4.211 4.320 0.016 0.000 0.217 207 A C 2.122 179.824 177.584 0.198 0.000 1.181 207 A CA 1.090 53.075 52.037 -0.087 0.000 0.623 207 A CB -1.172 17.765 19.000 -0.104 0.000 0.818 207 A HN 0.425 nan 8.150 nan 0.000 0.443 208 F N 0.744 120.644 119.950 -0.084 0.000 2.095 208 F HA -0.184 4.352 4.527 0.015 0.000 0.298 208 F C 2.227 177.902 175.800 -0.207 0.000 1.104 208 F CA 2.281 59.939 58.000 -0.570 0.000 1.232 208 F CB -0.185 38.335 39.000 -0.801 0.000 0.987 208 F HN 0.286 nan 8.300 nan 0.000 0.475 209 E N -0.156 120.057 120.200 0.023 0.000 2.077 209 E HA -0.191 4.168 4.350 0.016 0.000 0.193 209 E C 2.320 178.912 176.600 -0.013 0.000 0.989 209 E CA 1.682 58.084 56.400 0.003 0.000 0.800 209 E CB -0.825 28.921 29.700 0.077 0.000 0.746 209 E HN 0.484 nan 8.360 nan 0.000 0.452 210 C N -0.575 118.763 119.300 0.064 0.000 2.413 210 C HA -0.091 4.378 4.460 0.016 0.000 0.276 210 C C 2.951 178.088 174.990 0.245 0.000 1.248 210 C CA 1.219 60.305 59.018 0.113 0.000 1.742 210 C CB -1.130 26.629 27.740 0.031 0.000 2.017 210 C HN 0.483 nan 8.230 nan 0.000 0.481 211 S N -0.024 115.818 115.700 0.237 0.000 2.368 211 S HA -0.162 4.317 4.470 0.016 0.000 0.224 211 S C 2.160 176.687 174.600 -0.121 0.000 1.029 211 S CA 1.282 59.518 58.200 0.061 0.000 0.988 211 S CB -0.385 62.740 63.200 -0.125 0.000 0.838 211 S HN 0.627 nan 8.310 nan 0.000 0.462 212 R N -0.438 119.886 120.500 -0.293 0.000 2.081 212 R HA -0.056 4.294 4.340 0.016 0.000 0.235 212 R C 2.264 178.515 176.300 -0.083 0.000 1.131 212 R CA 1.728 57.666 56.100 -0.270 0.000 0.960 212 R CB -0.309 29.782 30.300 -0.349 0.000 0.856 212 R HN 0.373 nan 8.270 nan 0.000 0.436 213 M N 0.366 119.945 119.600 -0.035 0.000 2.117 213 M HA -0.102 4.388 4.480 0.016 0.000 0.262 213 M C 1.828 178.143 176.300 0.026 0.000 1.065 213 M CA 1.589 56.893 55.300 0.007 0.000 1.114 213 M CB -0.163 32.449 32.600 0.020 0.000 1.361 213 M HN 0.176 nan 8.290 nan 0.000 0.408 214 L N -2.121 119.128 121.223 0.044 0.000 2.072 214 L HA -0.233 4.117 4.340 0.016 0.000 0.205 214 L C 2.680 179.577 176.870 0.046 0.000 1.079 214 L CA 0.972 55.840 54.840 0.047 0.000 0.752 214 L CB -1.034 41.067 42.059 0.069 0.000 0.906 214 L HN 0.420 nan 8.230 nan 0.000 0.436 215 C N 0.603 119.935 119.300 0.053 0.000 2.413 215 C HA -0.198 4.271 4.460 0.016 0.000 0.276 215 C C 2.520 177.610 174.990 0.166 0.000 1.236 215 C CA 1.284 60.398 59.018 0.159 0.000 1.735 215 C CB -0.701 27.101 27.740 0.103 0.000 2.031 215 C HN 0.534 nan 8.230 nan 0.000 0.474 216 D N -0.327 120.122 120.400 0.081 0.000 2.104 216 D HA -0.187 4.462 4.640 0.016 0.000 0.194 216 D C 2.162 178.488 176.300 0.044 0.000 0.994 216 D CA 1.452 55.490 54.000 0.062 0.000 0.830 216 D CB -0.721 40.097 40.800 0.030 0.000 0.959 216 D HN 0.707 nan 8.370 nan 0.000 0.452 217 Q N -1.107 118.715 119.800 0.036 0.000 2.135 217 Q HA -0.220 4.129 4.340 0.016 0.000 0.204 217 Q C 1.816 177.823 176.000 0.011 0.000 0.981 217 Q CA 1.254 57.071 55.803 0.022 0.000 0.856 217 Q CB -0.034 28.722 28.738 0.029 0.000 0.902 217 Q HN 0.377 nan 8.270 nan 0.000 0.425 218 Y N -1.490 118.708 120.300 -0.170 0.000 2.479 218 Y HA -0.023 4.536 4.550 0.017 0.000 0.283 218 Y C 0.633 176.290 175.900 -0.405 0.000 1.109 218 Y CA 0.711 58.603 58.100 -0.347 0.000 1.239 218 Y CB 0.431 38.555 38.460 -0.560 0.000 1.108 218 Y HN 0.105 nan 8.280 nan 0.000 0.548 219 Y N -0.679 119.617 120.300 -0.007 0.000 2.444 219 Y HA 0.267 4.826 4.550 0.015 0.000 0.249 219 Y C 1.048 176.910 175.900 -0.063 0.000 1.134 219 Y CA -0.187 57.871 58.100 -0.070 0.000 1.261 219 Y CB 0.247 38.718 38.460 0.017 0.000 1.143 219 Y HN -0.042 nan 8.280 nan 0.000 0.523 220 L N -0.039 121.223 121.223 0.066 0.000 5.051 220 L HA -0.315 4.035 4.340 0.016 0.000 0.432 220 L C 0.028 176.926 176.870 0.048 0.000 1.055 220 L CA 1.048 55.907 54.840 0.032 0.000 1.095 220 L CB -2.114 39.945 42.059 0.000 0.000 1.957 220 L HN 0.367 nan 8.230 nan 0.000 0.727 221 S N -1.362 114.388 115.700 0.083 0.000 2.570 221 S HA 0.834 5.314 4.470 0.016 0.000 0.270 221 S C -0.454 174.184 174.600 0.062 0.000 1.149 221 S CA 0.068 58.300 58.200 0.053 0.000 0.837 221 S CB 2.859 66.078 63.200 0.030 0.000 1.124 221 S HN 0.530 nan 8.310 nan 0.000 0.465 222 S N -0.184 115.535 115.700 0.031 0.000 2.537 222 S HA 0.791 5.271 4.470 0.016 0.000 0.271 222 S C -3.505 171.108 174.600 0.023 0.000 1.148 222 S CA -1.201 57.007 58.200 0.013 0.000 0.868 222 S CB 0.799 63.992 63.200 -0.011 0.000 1.115 222 S HN 0.555 nan 8.310 nan 0.000 0.461 223 P HA 0.341 nan 4.420 nan 0.000 0.272 223 P C -0.302 177.122 177.300 0.206 0.000 1.230 223 P CA -0.329 62.823 63.100 0.087 0.000 0.788 223 P CB 0.417 32.170 31.700 0.088 0.000 0.949 224 E N 0.316 120.609 120.200 0.155 0.000 2.292 224 E HA 0.375 4.734 4.350 0.016 0.000 0.258 224 E C -0.657 175.931 176.600 -0.020 0.000 1.115 224 E CA -0.792 55.688 56.400 0.135 0.000 0.929 224 E CB 0.767 30.482 29.700 0.024 0.000 1.161 224 E HN 0.215 nan 8.360 nan 0.000 0.453 225 L N 0.806 121.784 121.223 -0.409 0.000 2.307 225 L HA 0.318 4.667 4.340 0.016 0.000 0.284 225 L C -0.998 175.639 176.870 -0.389 0.000 1.023 225 L CA -0.136 54.213 54.840 -0.818 0.000 0.810 225 L CB 0.904 41.950 42.059 -1.687 0.000 1.231 225 L HN 0.266 nan 8.230 nan 0.000 0.423 226 K N 6.542 126.781 120.400 -0.269 0.000 2.507 226 K HA 0.457 4.787 4.320 0.016 0.000 0.253 226 K C -1.383 175.138 176.600 -0.133 0.000 0.969 226 K CA -0.446 55.749 56.287 -0.152 0.000 0.908 226 K CB 1.650 34.099 32.500 -0.086 0.000 1.127 226 K HN 0.620 nan 8.250 nan 0.000 0.437 227 L N 2.123 123.271 121.223 -0.125 0.000 2.329 227 L HA 0.511 4.861 4.340 0.016 0.000 0.279 227 L C -0.868 175.972 176.870 -0.049 0.000 1.014 227 L CA -0.192 54.597 54.840 -0.085 0.000 0.814 227 L CB 1.892 43.893 42.059 -0.097 0.000 1.257 227 L HN 0.483 nan 8.230 nan 0.000 0.424 228 T N 3.575 118.111 114.554 -0.030 0.000 2.887 228 T HA 0.500 4.859 4.350 0.016 0.000 0.288 228 T C -1.346 173.347 174.700 -0.012 0.000 1.021 228 T CA -0.560 61.529 62.100 -0.018 0.000 1.000 228 T CB 1.737 70.598 68.868 -0.011 0.000 1.034 228 T HN 0.674 nan 8.240 nan 0.000 0.467 229 Q N 0.321 120.117 119.800 -0.007 0.000 2.331 229 Q HA 0.781 5.131 4.340 0.016 0.000 0.272 229 Q C -1.942 174.060 176.000 0.004 0.000 1.062 229 Q CA -1.024 54.777 55.803 -0.003 0.000 0.806 229 Q CB 2.006 30.743 28.738 -0.002 0.000 1.312 229 Q HN 0.367 nan 8.270 nan 0.000 0.431 230 V N 2.504 122.420 119.914 0.003 0.000 2.482 230 V HA 0.345 4.474 4.120 0.016 0.000 0.295 230 V C -0.871 175.226 176.094 0.005 0.000 1.026 230 V CA -0.783 61.521 62.300 0.006 0.000 0.856 230 V CB 1.717 33.541 31.823 0.002 0.000 1.001 230 V HN 0.863 nan 8.190 nan 0.000 0.424 231 N N 3.396 122.107 118.700 0.017 0.000 2.589 231 N HA 0.256 5.005 4.740 0.016 0.000 0.232 231 N C 1.069 176.568 175.510 -0.018 0.000 1.015 231 N CA 0.361 53.420 53.050 0.015 0.000 0.931 231 N CB 1.900 40.434 38.487 0.080 0.000 1.150 231 N HN 0.830 nan 8.380 nan 0.000 0.512 232 G N 2.348 111.113 108.800 -0.058 0.000 2.511 232 G HA2 -0.149 3.821 3.960 0.016 0.000 0.217 232 G HA3 -0.149 3.821 3.960 0.016 0.000 0.217 232 G C 1.366 176.177 174.900 -0.148 0.000 1.133 232 G CA 0.305 45.362 45.100 -0.072 0.000 0.792 232 G HN 0.488 nan 8.290 nan 0.000 0.539 233 K N -0.736 119.492 120.400 -0.287 0.000 2.186 233 K HA 0.143 4.473 4.320 0.016 0.000 0.202 233 K C -0.457 175.673 176.600 -0.785 0.000 1.052 233 K CA 0.448 56.359 56.287 -0.627 0.000 0.965 233 K CB 0.069 32.011 32.500 -0.931 0.000 0.746 233 K HN 0.214 nan 8.250 nan 0.000 0.457 234 F N 0.844 120.807 119.950 0.022 0.000 2.931 234 F HA 0.350 4.886 4.527 0.015 0.000 0.375 234 F C -2.580 173.233 175.800 0.022 0.000 1.243 234 F CA -3.192 54.821 58.000 0.021 0.000 1.206 234 F CB 0.919 39.934 39.000 0.025 0.000 1.643 234 F HN -0.182 nan 8.300 nan 0.000 0.593 235 P HA -0.032 nan 4.420 nan 0.000 0.264 235 P C 0.397 177.753 177.300 0.093 0.000 1.173 235 P CA 1.078 64.230 63.100 0.086 0.000 0.761 235 P CB 0.530 32.266 31.700 0.060 0.000 0.794 236 D N -1.131 119.311 120.400 0.069 0.000 3.028 236 D HA -0.216 4.434 4.640 0.016 0.000 0.211 236 D C -0.042 176.301 176.300 0.073 0.000 1.136 236 D CA 1.375 55.411 54.000 0.059 0.000 0.987 236 D CB -0.917 39.911 40.800 0.047 0.000 1.128 236 D HN 0.597 nan 8.370 nan 0.000 0.406 237 Q N 0.357 120.222 119.800 0.107 0.000 2.214 237 Q HA 0.489 4.839 4.340 0.016 0.000 0.251 237 Q C -2.454 173.632 176.000 0.144 0.000 0.936 237 Q CA -1.686 54.188 55.803 0.119 0.000 0.894 237 Q CB 1.062 29.882 28.738 0.136 0.000 1.252 237 Q HN -0.047 nan 8.270 nan 0.000 0.448 238 P HA -0.007 nan 4.420 nan 0.000 0.267 238 P C -0.852 176.606 177.300 0.262 0.000 1.200 238 P CA 0.379 63.596 63.100 0.195 0.000 0.772 238 P CB 0.436 32.316 31.700 0.299 0.000 0.855 239 I N 3.770 124.403 120.570 0.105 0.000 2.312 239 I HA 0.233 4.412 4.170 0.016 0.000 0.291 239 I C 0.286 176.359 176.117 -0.073 0.000 1.031 239 I CA -0.071 61.280 61.300 0.085 0.000 1.293 239 I CB 0.156 38.164 38.000 0.015 0.000 1.403 239 I HN 0.422 nan 8.210 nan 0.000 0.484 240 H N 6.050 125.175 119.070 0.090 0.000 2.851 240 H HA 0.774 5.339 4.556 0.015 0.000 0.372 240 H C -0.631 174.747 175.328 0.083 0.000 1.158 240 H CA -0.679 55.412 56.048 0.072 0.000 1.159 240 H CB 2.164 31.961 29.762 0.058 0.000 1.757 240 H HN 0.530 nan 8.280 nan 0.000 0.546 241 I N -2.066 118.609 120.570 0.175 0.000 3.093 241 I HA 0.553 4.732 4.170 0.016 0.000 0.308 241 I C -1.309 174.878 176.117 0.117 0.000 1.303 241 I CA -1.432 59.946 61.300 0.131 0.000 0.975 241 I CB 1.942 39.992 38.000 0.084 0.000 1.286 241 I HN 0.264 nan 8.210 nan 0.000 0.459 242 V N 3.268 123.234 119.914 0.087 0.000 2.488 242 V HA 0.385 4.515 4.120 0.016 0.000 0.277 242 V C -0.684 175.467 176.094 0.095 0.000 1.046 242 V CA 0.426 62.751 62.300 0.041 0.000 0.986 242 V CB 0.170 31.980 31.823 -0.022 0.000 0.989 242 V HN 0.657 nan 8.190 nan 0.000 0.475 243 Y N 2.695 122.922 120.300 -0.122 0.000 2.750 243 Y HA 0.478 5.040 4.550 0.021 0.000 0.335 243 Y C -0.613 175.192 175.900 -0.159 0.000 1.252 243 Y CA -0.934 57.084 58.100 -0.136 0.000 1.064 243 Y CB 1.864 40.294 38.460 -0.050 0.000 1.321 243 Y HN 0.223 nan 8.280 nan 0.000 0.451 244 V N 6.051 125.598 119.914 -0.611 0.000 2.339 244 V HA 0.193 4.323 4.120 0.016 0.000 0.261 244 V C -1.719 174.326 176.094 -0.082 0.000 1.058 244 V CA -1.144 60.902 62.300 -0.424 0.000 0.897 244 V CB 0.799 32.200 31.823 -0.703 0.000 1.052 244 V HN 0.660 nan 8.190 nan 0.000 0.480 245 P HA -0.202 nan 4.420 nan 0.000 0.216 245 P C 1.771 179.150 177.300 0.133 0.000 1.150 245 P CA 1.887 65.038 63.100 0.085 0.000 0.843 245 P CB 0.225 31.923 31.700 -0.003 0.000 0.787 246 S N -1.041 114.696 115.700 0.062 0.000 2.399 246 S HA -0.212 4.267 4.470 0.016 0.000 0.231 246 S C 2.002 176.708 174.600 0.177 0.000 1.022 246 S CA 0.946 59.206 58.200 0.099 0.000 0.983 246 S CB -1.827 61.416 63.200 0.070 0.000 0.803 246 S HN 0.331 nan 8.310 nan 0.000 0.480 247 H N 0.303 119.368 119.070 -0.008 0.000 2.357 247 H HA 0.056 4.618 4.556 0.011 0.000 0.301 247 H C 2.242 177.595 175.328 0.042 0.000 1.082 247 H CA 1.193 57.141 56.048 -0.168 0.000 1.342 247 H CB -0.133 29.672 29.762 0.072 0.000 1.389 247 H HN 0.323 nan 8.280 nan 0.000 0.511 248 L N 0.703 122.173 121.223 0.411 0.000 2.046 248 L HA -0.200 4.150 4.340 0.016 0.000 0.208 248 L C 2.405 179.399 176.870 0.206 0.000 1.077 248 L CA 1.734 56.750 54.840 0.293 0.000 0.747 248 L CB -0.936 41.270 42.059 0.245 0.000 0.896 248 L HN 0.356 nan 8.230 nan 0.000 0.432 249 H N -1.451 117.699 119.070 0.132 0.000 2.353 249 H HA -0.240 4.329 4.556 0.021 0.000 0.300 249 H C 2.188 177.600 175.328 0.140 0.000 1.090 249 H CA 2.197 58.316 56.048 0.119 0.000 1.327 249 H CB -0.050 29.756 29.762 0.073 0.000 1.383 249 H HN 0.654 nan 8.280 nan 0.000 0.508 250 H N -0.036 119.132 119.070 0.163 0.000 2.290 250 H HA -0.113 4.451 4.556 0.014 0.000 0.298 250 H C 2.669 178.064 175.328 0.111 0.000 1.087 250 H CA 2.317 58.428 56.048 0.104 0.000 1.291 250 H CB 0.024 29.642 29.762 -0.239 0.000 1.369 250 H HN 0.260 nan 8.280 nan 0.000 0.492 251 M N -0.266 119.474 119.600 0.233 0.000 2.065 251 M HA -0.185 4.305 4.480 0.016 0.000 0.259 251 M C 2.372 178.683 176.300 0.017 0.000 1.069 251 M CA 1.541 56.944 55.300 0.171 0.000 1.110 251 M CB -0.317 32.372 32.600 0.148 0.000 1.328 251 M HN 0.295 nan 8.290 nan 0.000 0.405 252 L N -0.898 120.300 121.223 -0.043 0.000 2.017 252 L HA -0.213 4.137 4.340 0.016 0.000 0.208 252 L C 2.554 179.340 176.870 -0.140 0.000 1.073 252 L CA 1.230 55.925 54.840 -0.242 0.000 0.745 252 L CB -0.793 41.183 42.059 -0.140 0.000 0.894 252 L HN 0.186 nan 8.230 nan 0.000 0.432 253 F N 1.207 121.078 119.950 -0.131 0.000 2.095 253 F HA -0.241 4.298 4.527 0.020 0.000 0.298 253 F C 2.577 178.353 175.800 -0.040 0.000 1.104 253 F CA 1.709 59.677 58.000 -0.053 0.000 1.232 253 F CB -0.214 38.721 39.000 -0.109 0.000 0.987 253 F HN 0.043 nan 8.300 nan 0.000 0.475 254 E N 0.566 120.667 120.200 -0.165 0.000 2.072 254 E HA -0.161 4.198 4.350 0.016 0.000 0.191 254 E C 2.499 178.980 176.600 -0.198 0.000 0.985 254 E CA 1.339 57.592 56.400 -0.245 0.000 0.801 254 E CB -0.704 28.961 29.700 -0.058 0.000 0.750 254 E HN 0.467 nan 8.360 nan 0.000 0.452 255 L N -0.441 120.675 121.223 -0.179 0.000 2.093 255 L HA -0.080 4.269 4.340 0.016 0.000 0.208 255 L C 2.465 179.245 176.870 -0.149 0.000 1.085 255 L CA 0.860 55.583 54.840 -0.196 0.000 0.755 255 L CB -0.419 41.477 42.059 -0.271 0.000 0.904 255 L HN 0.067 nan 8.230 nan 0.000 0.435 256 F N 0.378 120.264 119.950 -0.106 0.000 2.146 256 F HA -0.201 4.334 4.527 0.014 0.000 0.298 256 F C 2.603 178.286 175.800 -0.195 0.000 1.096 256 F CA 0.922 58.859 58.000 -0.105 0.000 1.275 256 F CB -0.087 38.864 39.000 -0.081 0.000 1.008 256 F HN -0.060 nan 8.300 nan 0.000 0.480 257 K N 0.120 120.444 120.400 -0.127 0.000 2.097 257 K HA -0.170 4.159 4.320 0.016 0.000 0.206 257 K C 1.661 178.196 176.600 -0.109 0.000 1.049 257 K CA 1.330 57.493 56.287 -0.206 0.000 0.933 257 K CB -0.252 32.005 32.500 -0.405 0.000 0.717 257 K HN 0.182 nan 8.250 nan 0.000 0.442 258 N N 0.885 119.523 118.700 -0.103 0.000 2.142 258 N HA -0.128 4.621 4.740 0.016 0.000 0.186 258 N C 1.679 177.160 175.510 -0.047 0.000 1.023 258 N CA 1.383 54.387 53.050 -0.076 0.000 0.852 258 N CB -0.323 38.108 38.487 -0.093 0.000 0.998 258 N HN 0.174 nan 8.380 nan 0.000 0.424 259 A N 0.895 123.705 122.820 -0.016 0.000 1.930 259 A HA -0.025 4.304 4.320 0.016 0.000 0.217 259 A C 2.276 179.859 177.584 -0.002 0.000 1.175 259 A CA 1.050 53.092 52.037 0.008 0.000 0.627 259 A CB -0.379 18.676 19.000 0.090 0.000 0.815 259 A HN 0.174 nan 8.150 nan 0.000 0.443 260 M N -1.351 118.246 119.600 -0.005 0.000 2.132 260 M HA -0.098 4.392 4.480 0.016 0.000 0.263 260 M C 2.425 178.673 176.300 -0.086 0.000 1.065 260 M CA 1.675 56.950 55.300 -0.042 0.000 1.122 260 M CB -0.315 32.246 32.600 -0.065 0.000 1.365 260 M HN 0.491 nan 8.290 nan 0.000 0.411 261 R N 0.755 121.226 120.500 -0.049 0.000 2.081 261 R HA -0.133 4.216 4.340 0.016 0.000 0.235 261 R C 2.123 178.353 176.300 -0.116 0.000 1.131 261 R CA 1.715 57.774 56.100 -0.068 0.000 0.960 261 R CB -0.267 30.060 30.300 0.045 0.000 0.856 261 R HN 0.339 nan 8.270 nan 0.000 0.436 262 A N 0.205 122.983 122.820 -0.070 0.000 1.877 262 A HA -0.132 4.197 4.320 0.016 0.000 0.216 262 A C 2.205 179.757 177.584 -0.054 0.000 1.186 262 A CA 2.043 54.044 52.037 -0.060 0.000 0.620 262 A CB -0.934 18.026 19.000 -0.067 0.000 0.822 262 A HN 0.476 nan 8.150 nan 0.000 0.443 263 T N -0.276 114.238 114.554 -0.066 0.000 2.674 263 T HA -0.131 4.228 4.350 0.016 0.000 0.265 263 T C 1.911 176.561 174.700 -0.083 0.000 1.039 263 T CA 1.696 63.766 62.100 -0.049 0.000 1.150 263 T CB -0.530 68.309 68.868 -0.048 0.000 0.864 263 T HN 0.148 nan 8.240 nan 0.000 0.427 264 V N 1.636 121.436 119.914 -0.188 0.000 2.295 264 V HA -0.184 3.945 4.120 0.016 0.000 0.246 264 V C 2.523 178.472 176.094 -0.242 0.000 1.049 264 V CA 1.763 63.889 62.300 -0.291 0.000 1.024 264 V CB -0.616 30.825 31.823 -0.637 0.000 0.648 264 V HN 0.555 nan 8.190 nan 0.000 0.447 265 E N -0.673 119.392 120.200 -0.224 0.000 2.106 265 E HA -0.256 4.103 4.350 0.016 0.000 0.192 265 E C 2.175 178.772 176.600 -0.006 0.000 0.984 265 E CA 1.461 57.805 56.400 -0.094 0.000 0.806 265 E CB -0.216 29.462 29.700 -0.037 0.000 0.750 265 E HN 0.733 nan 8.360 nan 0.000 0.458 266 H N 0.848 119.865 119.070 -0.088 0.000 2.428 266 H HA 0.029 4.594 4.556 0.016 0.000 0.296 266 H C 0.949 176.242 175.328 -0.059 0.000 1.062 266 H CA 1.197 57.208 56.048 -0.062 0.000 1.350 266 H CB 0.299 30.021 29.762 -0.067 0.000 1.403 266 H HN -0.002 nan 8.280 nan 0.000 0.533 267 Q N 0.242 119.966 119.800 -0.126 0.000 2.225 267 Q HA 0.047 4.396 4.340 0.016 0.000 0.259 267 Q C 1.233 177.162 176.000 -0.118 0.000 0.872 267 Q CA 0.015 55.718 55.803 -0.166 0.000 1.042 267 Q CB 0.515 29.190 28.738 -0.104 0.000 1.142 267 Q HN 0.735 nan 8.270 nan 0.000 0.463 268 E N -0.119 120.018 120.200 -0.105 0.000 2.153 268 E HA -0.208 4.151 4.350 0.016 0.000 0.194 268 E C 0.410 176.973 176.600 -0.062 0.000 0.988 268 E CA 1.065 57.422 56.400 -0.072 0.000 0.811 268 E CB -0.175 29.496 29.700 -0.049 0.000 0.746 268 E HN 0.368 nan 8.360 nan 0.000 0.466 269 N N 1.006 119.660 118.700 -0.077 0.000 2.346 269 N HA 0.047 4.796 4.740 0.016 0.000 0.225 269 N C -0.475 174.997 175.510 -0.064 0.000 1.144 269 N CA -0.201 52.811 53.050 -0.062 0.000 0.837 269 N CB 0.353 38.802 38.487 -0.063 0.000 1.069 269 N HN 0.164 nan 8.380 nan 0.000 0.487 270 Q N -0.321 119.439 119.800 -0.065 0.000 2.394 270 Q HA 0.266 4.615 4.340 0.016 0.000 0.273 270 Q C -1.820 174.156 176.000 -0.040 0.000 1.089 270 Q CA -1.606 54.164 55.803 -0.055 0.000 0.812 270 Q CB 2.065 30.762 28.738 -0.069 0.000 1.353 270 Q HN -0.020 nan 8.270 nan 0.000 0.438 271 P HA -0.115 nan 4.420 nan 0.000 0.214 271 P C 0.464 177.751 177.300 -0.021 0.000 1.162 271 P CA 1.105 64.192 63.100 -0.022 0.000 0.874 271 P CB 0.328 32.017 31.700 -0.017 0.000 0.784 272 S N -1.325 114.362 115.700 -0.021 0.000 2.713 272 S HA 0.616 5.096 4.470 0.016 0.000 0.296 272 S C -0.473 174.113 174.600 -0.024 0.000 1.114 272 S CA -0.774 57.416 58.200 -0.017 0.000 0.997 272 S CB 0.347 63.541 63.200 -0.011 0.000 1.249 272 S HN -0.121 nan 8.310 nan 0.000 0.534 273 L N 1.172 122.385 121.223 -0.018 0.000 2.408 273 L HA 0.501 4.850 4.340 0.016 0.000 0.268 273 L C 0.028 176.891 176.870 -0.012 0.000 0.986 273 L CA -0.875 53.952 54.840 -0.022 0.000 0.820 273 L CB 2.529 44.575 42.059 -0.021 0.000 1.303 273 L HN 0.981 nan 8.230 nan 0.000 0.411 274 T N -0.267 114.277 114.554 -0.018 0.000 2.918 274 T HA 0.390 4.749 4.350 0.016 0.000 0.302 274 T C -2.235 172.463 174.700 -0.003 0.000 1.045 274 T CA -1.225 60.866 62.100 -0.015 0.000 1.114 274 T CB 0.894 69.742 68.868 -0.033 0.000 0.965 274 T HN 0.333 nan 8.240 nan 0.000 0.540 275 P HA 0.402 nan 4.420 nan 0.000 0.276 275 P C -0.579 176.731 177.300 0.017 0.000 1.261 275 P CA -0.739 62.367 63.100 0.011 0.000 0.800 275 P CB 0.788 32.477 31.700 -0.018 0.000 1.066 276 I N 0.855 121.449 120.570 0.040 0.000 2.321 276 I HA 0.208 4.388 4.170 0.016 0.000 0.291 276 I C 0.762 176.881 176.117 0.003 0.000 0.998 276 I CA -0.428 60.916 61.300 0.075 0.000 1.227 276 I CB 0.802 38.951 38.000 0.248 0.000 1.368 276 I HN 0.220 nan 8.210 nan 0.000 0.466 277 E N 5.578 125.787 120.200 0.014 0.000 2.227 277 E HA 0.484 4.844 4.350 0.016 0.000 0.282 277 E C -1.127 175.486 176.600 0.022 0.000 1.015 277 E CA -0.508 55.890 56.400 -0.005 0.000 0.823 277 E CB 2.189 31.890 29.700 0.002 0.000 1.081 277 E HN 0.253 nan 8.360 nan 0.000 0.396 278 V N 4.613 124.530 119.914 0.006 0.000 2.638 278 V HA 0.450 4.579 4.120 0.016 0.000 0.306 278 V C -0.513 175.582 176.094 0.002 0.000 1.052 278 V CA -0.792 61.526 62.300 0.031 0.000 0.885 278 V CB 1.874 33.756 31.823 0.097 0.000 0.999 278 V HN 0.620 nan 8.190 nan 0.000 0.424 279 I N 4.612 125.180 120.570 -0.004 0.000 2.466 279 I HA 0.664 4.844 4.170 0.016 0.000 0.289 279 I C -1.240 174.864 176.117 -0.022 0.000 1.026 279 I CA -0.605 60.689 61.300 -0.011 0.000 1.078 279 I CB 1.872 39.869 38.000 -0.005 0.000 1.249 279 I HN 0.400 nan 8.210 nan 0.000 0.429 280 V N 7.758 127.660 119.914 -0.020 0.000 2.398 280 V HA 0.507 4.636 4.120 0.016 0.000 0.286 280 V C -0.335 175.745 176.094 -0.023 0.000 1.026 280 V CA -0.511 61.772 62.300 -0.029 0.000 0.868 280 V CB 1.533 33.342 31.823 -0.025 0.000 0.982 280 V HN 0.487 nan 8.190 nan 0.000 0.443 281 V N 5.868 125.765 119.914 -0.029 0.000 2.656 281 V HA 0.515 4.644 4.120 0.016 0.000 0.307 281 V C -0.744 175.337 176.094 -0.022 0.000 1.051 281 V CA -0.694 61.594 62.300 -0.019 0.000 0.893 281 V CB 2.034 33.851 31.823 -0.011 0.000 0.999 281 V HN 0.659 nan 8.190 nan 0.000 0.426 282 L N 4.233 125.440 121.223 -0.026 0.000 2.298 282 L HA 0.925 5.275 4.340 0.016 0.000 0.284 282 L C 0.356 177.181 176.870 -0.075 0.000 1.013 282 L CA 0.488 55.303 54.840 -0.043 0.000 0.824 282 L CB 1.013 43.049 42.059 -0.038 0.000 1.221 282 L HN 0.763 nan 8.230 nan 0.000 0.418 283 G N 3.229 111.992 108.800 -0.062 0.000 2.887 283 G HA2 0.326 4.296 3.960 0.016 0.000 0.277 283 G HA3 0.326 4.296 3.960 0.016 0.000 0.277 283 G C 0.196 175.035 174.900 -0.101 0.000 1.346 283 G CA -0.501 44.557 45.100 -0.071 0.000 1.058 283 G HN 0.630 nan 8.290 nan 0.000 0.535 284 K N -0.558 119.788 120.400 -0.089 0.000 2.057 284 K HA -0.061 4.268 4.320 0.016 0.000 0.207 284 K C 1.952 178.523 176.600 -0.048 0.000 1.049 284 K CA 1.670 57.904 56.287 -0.088 0.000 0.931 284 K CB 0.083 32.546 32.500 -0.062 0.000 0.714 284 K HN 0.560 nan 8.250 nan 0.000 0.440 285 E N -0.137 120.050 120.200 -0.023 0.000 2.413 285 E HA 0.032 4.392 4.350 0.016 0.000 0.203 285 E C -0.371 176.239 176.600 0.017 0.000 0.957 285 E CA 0.135 56.534 56.400 -0.001 0.000 0.950 285 E CB 0.619 30.319 29.700 -0.000 0.000 0.957 285 E HN 0.221 nan 8.360 nan 0.000 0.497 286 D N 0.665 121.078 120.400 0.021 0.000 2.527 286 D HA 0.274 4.924 4.640 0.016 0.000 0.233 286 D C -0.958 175.362 176.300 0.034 0.000 1.063 286 D CA -0.571 53.462 54.000 0.055 0.000 0.880 286 D CB 2.332 43.204 40.800 0.120 0.000 1.457 286 D HN -0.099 nan 8.370 nan 0.000 0.475 287 L N 1.118 122.360 121.223 0.033 0.000 2.325 287 L HA 0.504 4.853 4.340 0.016 0.000 0.281 287 L C -1.137 175.726 176.870 -0.011 0.000 1.004 287 L CA -0.045 54.789 54.840 -0.010 0.000 0.823 287 L CB 1.060 43.090 42.059 -0.048 0.000 1.236 287 L HN 0.329 nan 8.230 nan 0.000 0.415 288 T N 6.537 121.069 114.554 -0.036 0.000 2.841 288 T HA 0.637 4.997 4.350 0.016 0.000 0.283 288 T C -0.184 174.434 174.700 -0.136 0.000 1.000 288 T CA -0.278 61.752 62.100 -0.117 0.000 0.977 288 T CB 1.825 70.643 68.868 -0.084 0.000 0.979 288 T HN 0.477 nan 8.240 nan 0.000 0.446 289 I N 2.751 123.204 120.570 -0.195 0.000 2.439 289 I HA 0.433 4.612 4.170 0.016 0.000 0.285 289 I C -0.203 175.814 176.117 -0.166 0.000 1.021 289 I CA -0.764 60.449 61.300 -0.145 0.000 1.091 289 I CB 1.853 39.775 38.000 -0.131 0.000 1.242 289 I HN 0.320 nan 8.210 nan 0.000 0.439 290 K N 7.641 127.974 120.400 -0.111 0.000 2.307 290 K HA 0.625 4.955 4.320 0.016 0.000 0.263 290 K C -1.212 175.347 176.600 -0.069 0.000 0.973 290 K CA -0.504 55.726 56.287 -0.095 0.000 0.846 290 K CB 1.309 33.782 32.500 -0.044 0.000 1.100 290 K HN 0.577 nan 8.250 nan 0.000 0.438 291 I N 3.411 123.925 120.570 -0.094 0.000 2.328 291 I HA 0.161 4.341 4.170 0.016 0.000 0.287 291 I C -0.542 175.542 176.117 -0.054 0.000 1.012 291 I CA -0.453 60.818 61.300 -0.048 0.000 1.195 291 I CB 1.833 39.757 38.000 -0.127 0.000 1.350 291 I HN 0.509 nan 8.210 nan 0.000 0.464 292 S N 4.816 120.506 115.700 -0.017 0.000 2.454 292 S HA 0.520 5.000 4.470 0.016 0.000 0.306 292 S C -0.733 173.854 174.600 -0.022 0.000 1.100 292 S CA -0.835 57.340 58.200 -0.042 0.000 1.087 292 S CB 1.456 64.642 63.200 -0.023 0.000 1.019 292 S HN 0.722 nan 8.310 nan 0.000 0.480 293 D N 0.513 120.875 120.400 -0.063 0.000 2.493 293 D HA 0.469 5.118 4.640 0.016 0.000 0.239 293 D C -0.546 175.644 176.300 -0.183 0.000 1.049 293 D CA -1.090 52.864 54.000 -0.078 0.000 1.008 293 D CB 0.870 41.639 40.800 -0.052 0.000 1.398 293 D HN 0.300 nan 8.370 nan 0.000 0.513 294 R N -0.081 120.292 120.500 -0.212 0.000 2.903 294 R HA 0.397 4.747 4.340 0.016 0.000 0.363 294 R C 0.512 176.690 176.300 -0.203 0.000 1.161 294 R CA -0.433 55.443 56.100 -0.373 0.000 1.109 294 R CB 1.078 31.151 30.300 -0.378 0.000 1.399 294 R HN 0.611 nan 8.270 nan 0.000 0.587 295 G N -0.482 108.203 108.800 -0.192 0.000 3.314 295 G HA2 0.239 4.208 3.960 0.016 0.000 0.238 295 G HA3 0.239 4.208 3.960 0.016 0.000 0.238 295 G C 1.014 175.674 174.900 -0.401 0.000 1.184 295 G CA 0.415 45.422 45.100 -0.156 0.000 0.806 295 G HN 0.530 nan 8.290 nan 0.000 0.536 296 G N -1.151 107.266 108.800 -0.638 0.000 2.217 296 G HA2 0.155 4.124 3.960 0.016 0.000 0.246 296 G HA3 0.155 4.124 3.960 0.016 0.000 0.246 296 G C 1.231 175.924 174.900 -0.345 0.000 0.990 296 G CA 0.629 45.197 45.100 -0.885 0.000 0.627 296 G HN 2.088 nan 8.290 nan 0.000 0.522 297 G N -1.706 106.962 108.800 -0.220 0.000 2.697 297 G HA2 0.316 4.286 3.960 0.016 0.000 0.240 297 G HA3 0.316 4.286 3.960 0.016 0.000 0.240 297 G C 0.483 175.340 174.900 -0.072 0.000 1.346 297 G CA 1.676 46.713 45.100 -0.104 0.000 0.887 297 G HN 2.309 nan 8.290 nan 0.000 0.569 298 V N -3.853 116.042 119.914 -0.031 0.000 2.971 298 V HA 0.817 4.946 4.120 0.016 0.000 0.309 298 V C -2.672 173.423 176.094 0.002 0.000 1.130 298 V CA -1.896 60.397 62.300 -0.012 0.000 0.964 298 V CB 2.059 33.876 31.823 -0.010 0.000 1.029 298 V HN 0.827 nan 8.190 nan 0.000 0.427 299 P HA 0.160 nan 4.420 nan 0.000 0.266 299 P C 0.805 178.110 177.300 0.008 0.000 1.195 299 P CA -0.111 62.996 63.100 0.012 0.000 0.768 299 P CB 0.717 32.426 31.700 0.014 0.000 0.838 300 L N 4.631 125.863 121.223 0.016 0.000 2.089 300 L HA -0.213 4.137 4.340 0.016 0.000 0.213 300 L C 2.272 179.144 176.870 0.004 0.000 1.079 300 L CA 1.894 56.745 54.840 0.018 0.000 0.758 300 L CB -0.751 41.320 42.059 0.021 0.000 0.891 300 L HN 0.327 nan 8.230 nan 0.000 0.433 301 R N -0.743 119.756 120.500 -0.001 0.000 2.159 301 R HA -0.161 4.189 4.340 0.016 0.000 0.237 301 R C 1.646 177.925 176.300 -0.035 0.000 1.131 301 R CA 1.656 57.751 56.100 -0.009 0.000 0.982 301 R CB -0.113 30.186 30.300 -0.001 0.000 0.868 301 R HN 0.463 nan 8.270 nan 0.000 0.453 302 I N 0.404 120.942 120.570 -0.054 0.000 3.645 302 I HA -0.087 4.093 4.170 0.016 0.000 0.300 302 I C 1.992 178.012 176.117 -0.162 0.000 1.260 302 I CA 0.131 61.347 61.300 -0.139 0.000 1.365 302 I CB -0.541 37.381 38.000 -0.130 0.000 1.077 302 I HN 0.122 nan 8.210 nan 0.000 0.439 303 I N 1.670 122.203 120.570 -0.061 0.000 2.113 303 I HA -0.352 3.828 4.170 0.016 0.000 0.242 303 I C 2.133 178.275 176.117 0.042 0.000 1.057 303 I CA 1.955 63.254 61.300 -0.002 0.000 1.314 303 I CB -1.007 37.026 38.000 0.054 0.000 1.022 303 I HN 0.204 nan 8.210 nan 0.000 0.408 304 D N 0.193 120.612 120.400 0.031 0.000 2.117 304 D HA -0.145 4.505 4.640 0.016 0.000 0.197 304 D C 2.340 178.661 176.300 0.035 0.000 0.987 304 D CA 0.953 54.997 54.000 0.073 0.000 0.829 304 D CB -0.160 40.654 40.800 0.025 0.000 0.961 304 D HN 0.271 nan 8.370 nan 0.000 0.460 305 R N 0.132 120.558 120.500 -0.122 0.000 2.170 305 R HA -0.098 4.252 4.340 0.016 0.000 0.242 305 R C 2.280 178.349 176.300 -0.385 0.000 1.145 305 R CA 0.556 56.493 56.100 -0.271 0.000 0.984 305 R CB -0.355 29.646 30.300 -0.497 0.000 0.869 305 R HN 0.295 nan 8.270 nan 0.000 0.455 306 L N -0.463 120.535 121.223 -0.376 0.000 2.127 306 L HA -0.180 4.169 4.340 0.016 0.000 0.211 306 L C 1.670 178.364 176.870 -0.294 0.000 1.089 306 L CA 1.410 56.051 54.840 -0.330 0.000 0.757 306 L CB -0.369 41.485 42.059 -0.342 0.000 0.899 306 L HN 0.158 nan 8.230 nan 0.000 0.434 307 F N -0.497 119.382 119.950 -0.117 0.000 2.789 307 F HA 0.036 4.572 4.527 0.014 0.000 0.300 307 F C 1.767 177.428 175.800 -0.232 0.000 1.132 307 F CA -0.058 57.850 58.000 -0.153 0.000 1.404 307 F CB -0.063 38.865 39.000 -0.120 0.000 1.114 307 F HN -0.098 nan 8.300 nan 0.000 0.584 308 S N -0.590 115.112 115.700 0.003 0.000 2.549 308 S HA -0.024 4.455 4.470 0.016 0.000 0.283 308 S C 1.093 175.653 174.600 -0.067 0.000 1.320 308 S CA -0.406 57.801 58.200 0.012 0.000 1.058 308 S CB 0.373 63.636 63.200 0.105 0.000 0.882 308 S HN 0.311 nan 8.310 nan 0.000 0.498 309 Y N 2.481 122.793 120.300 0.021 0.000 2.333 309 Y HA -0.089 4.470 4.550 0.015 0.000 0.290 309 Y C 2.653 178.562 175.900 0.014 0.000 1.144 309 Y CA 1.611 59.641 58.100 -0.116 0.000 1.228 309 Y CB -0.384 37.979 38.460 -0.163 0.000 0.985 309 Y HN 0.822 nan 8.280 nan 0.000 0.542 310 T N -3.433 111.250 114.554 0.215 0.000 3.163 310 T HA 0.032 4.391 4.350 0.016 0.000 0.252 310 T C -0.333 174.449 174.700 0.137 0.000 1.056 310 T CA -0.153 62.046 62.100 0.165 0.000 0.947 310 T CB -0.811 68.137 68.868 0.133 0.000 1.016 310 T HN 0.181 nan 8.240 nan 0.000 0.554 311 Y N 1.971 122.293 120.300 0.038 0.000 2.335 311 Y HA 0.582 5.141 4.550 0.015 0.000 0.339 311 Y C -0.288 175.622 175.900 0.017 0.000 0.987 311 Y CA -0.818 57.292 58.100 0.017 0.000 1.140 311 Y CB 1.097 39.553 38.460 -0.007 0.000 1.173 311 Y HN 0.181 nan 8.280 nan 0.000 0.486 312 S N 3.010 118.343 115.700 -0.611 0.000 2.535 312 S HA 0.283 4.762 4.470 0.016 0.000 0.272 312 S C 0.061 174.398 174.600 -0.439 0.000 1.149 312 S CA -0.092 57.878 58.200 -0.383 0.000 0.888 312 S CB 0.977 64.132 63.200 -0.075 0.000 1.110 312 S HN 0.804 nan 8.310 nan 0.000 0.463 313 T N 0.966 115.348 114.554 -0.287 0.000 3.092 313 T HA 0.547 4.907 4.350 0.016 0.000 0.258 313 T C 0.706 175.366 174.700 -0.067 0.000 1.031 313 T CA 0.329 62.326 62.100 -0.171 0.000 0.925 313 T CB 0.082 68.894 68.868 -0.093 0.000 1.036 313 T HN 0.888 nan 8.240 nan 0.000 0.544 314 A N 2.852 125.641 122.820 -0.051 0.000 2.462 314 A HA 0.587 4.916 4.320 0.016 0.000 0.243 314 A C -1.471 176.115 177.584 0.002 0.000 1.076 314 A CA -1.080 50.949 52.037 -0.014 0.000 0.773 314 A CB -0.522 18.469 19.000 -0.015 0.000 1.010 314 A HN 0.371 nan 8.150 nan 0.000 0.493 328 A N -0.766 121.923 122.820 -0.219 0.000 2.352 328 A HA 0.976 5.305 4.320 0.016 0.000 0.299 328 A C 0.389 177.895 177.584 -0.130 0.000 1.160 328 A CA 0.102 52.059 52.037 -0.134 0.000 0.933 328 A CB 0.926 19.880 19.000 -0.076 0.000 1.387 328 A HN 0.513 nan 8.150 nan 0.000 0.487 329 G N -1.765 106.999 108.800 -0.060 0.000 2.827 329 G HA2 0.424 4.393 3.960 0.016 0.000 0.202 329 G HA3 0.424 4.393 3.960 0.016 0.000 0.202 329 G C 0.040 175.033 174.900 0.154 0.000 1.185 329 G CA -0.356 44.714 45.100 -0.049 0.000 0.920 329 G HN 0.510 nan 8.290 nan 0.000 0.550 330 F N 1.536 121.510 119.950 0.041 0.000 2.722 330 F HA 0.189 4.725 4.527 0.016 0.000 0.298 330 F C 2.047 177.995 175.800 0.247 0.000 1.175 330 F CA 0.871 58.939 58.000 0.114 0.000 1.462 330 F CB 0.325 39.374 39.000 0.081 0.000 1.111 330 F HN 0.751 nan 8.300 nan 0.000 0.592 331 G N -0.695 108.341 108.800 0.393 0.000 2.141 331 G HA2 -0.309 3.661 3.960 0.016 0.000 0.195 331 G HA3 -0.309 3.661 3.960 0.016 0.000 0.195 331 G C 0.016 175.065 174.900 0.248 0.000 1.012 331 G CA -0.365 44.895 45.100 0.267 0.000 0.696 331 G HN 0.371 nan 8.290 nan 0.000 0.508 332 Y N 0.228 120.603 120.300 0.124 0.000 2.497 332 Y HA 0.290 4.849 4.550 0.015 0.000 0.265 332 Y C 2.711 178.652 175.900 0.069 0.000 1.111 332 Y CA 0.975 59.152 58.100 0.128 0.000 1.288 332 Y CB -0.209 38.344 38.460 0.156 0.000 1.082 332 Y HN 0.267 nan 8.280 nan 0.000 0.536 333 G N 0.694 109.581 108.800 0.144 0.000 2.553 333 G HA2 -0.283 3.687 3.960 0.016 0.000 0.218 333 G HA3 -0.283 3.687 3.960 0.016 0.000 0.218 333 G C 1.703 176.619 174.900 0.028 0.000 1.195 333 G CA 1.459 46.603 45.100 0.074 0.000 0.779 333 G HN 0.344 nan 8.290 nan 0.000 0.577 334 L N 1.345 122.508 121.223 -0.101 0.000 2.023 334 L HA -0.016 4.334 4.340 0.016 0.000 0.205 334 L C 0.456 177.331 176.870 0.009 0.000 1.073 334 L CA 1.249 55.979 54.840 -0.183 0.000 0.745 334 L CB -1.104 40.551 42.059 -0.673 0.000 0.900 334 L HN 0.226 nan 8.230 nan 0.000 0.435 335 P HA -0.189 nan 4.420 nan 0.000 0.216 335 P C 1.802 179.110 177.300 0.014 0.000 1.153 335 P CA 1.557 64.586 63.100 -0.118 0.000 0.848 335 P CB -0.027 31.149 31.700 -0.873 0.000 0.787 336 I N 0.183 120.780 120.570 0.045 0.000 2.252 336 I HA -0.131 4.048 4.170 0.016 0.000 0.245 336 I C 2.422 178.626 176.117 0.146 0.000 1.102 336 I CA 1.389 62.735 61.300 0.077 0.000 1.385 336 I CB -1.733 36.354 38.000 0.145 0.000 1.064 336 I HN -0.024 nan 8.210 nan 0.000 0.414 337 S N 0.406 116.261 115.700 0.259 0.000 2.382 337 S HA -0.208 4.271 4.470 0.016 0.000 0.228 337 S C 2.106 176.869 174.600 0.272 0.000 1.027 337 S CA 1.270 59.671 58.200 0.335 0.000 0.991 337 S CB -0.334 63.016 63.200 0.249 0.000 0.823 337 S HN 0.396 nan 8.310 nan 0.000 0.469 338 R N 0.958 121.597 120.500 0.232 0.000 2.092 338 R HA 0.013 4.363 4.340 0.016 0.000 0.231 338 R C 2.090 178.473 176.300 0.138 0.000 1.119 338 R CA 0.949 57.168 56.100 0.199 0.000 0.970 338 R CB -0.324 30.088 30.300 0.188 0.000 0.864 338 R HN 0.355 nan 8.270 nan 0.000 0.440 339 L N -0.422 120.847 121.223 0.077 0.000 2.017 339 L HA -0.209 4.140 4.340 0.016 0.000 0.208 339 L C 2.232 179.095 176.870 -0.011 0.000 1.073 339 L CA 1.584 56.416 54.840 -0.014 0.000 0.745 339 L CB -0.718 41.264 42.059 -0.127 0.000 0.894 339 L HN 0.247 nan 8.230 nan 0.000 0.432 340 Y N -0.069 120.243 120.300 0.020 0.000 2.151 340 Y HA -0.328 4.228 4.550 0.010 0.000 0.284 340 Y C 2.685 178.726 175.900 0.236 0.000 1.166 340 Y CA 1.177 59.302 58.100 0.043 0.000 1.163 340 Y CB -0.398 38.064 38.460 0.003 0.000 0.974 340 Y HN 0.186 nan 8.280 nan 0.000 0.511 341 A N 0.048 123.092 122.820 0.374 0.000 1.902 341 A HA -0.199 4.131 4.320 0.016 0.000 0.217 341 A C 2.058 179.818 177.584 0.293 0.000 1.181 341 A CA 1.771 54.008 52.037 0.334 0.000 0.623 341 A CB -0.449 18.698 19.000 0.245 0.000 0.818 341 A HN 0.397 nan 8.150 nan 0.000 0.443 342 K N -1.862 118.667 120.400 0.215 0.000 2.288 342 K HA -0.064 4.265 4.320 0.016 0.000 0.201 342 K C 1.758 178.452 176.600 0.157 0.000 1.048 342 K CA 0.900 57.282 56.287 0.158 0.000 0.956 342 K CB -0.242 32.316 32.500 0.097 0.000 0.746 342 K HN 0.577 nan 8.250 nan 0.000 0.461 343 Y N 0.468 120.776 120.300 0.012 0.000 2.151 343 Y HA -0.195 4.364 4.550 0.015 0.000 0.284 343 Y C 0.680 176.441 175.900 -0.232 0.000 1.166 343 Y CA 1.453 59.455 58.100 -0.162 0.000 1.163 343 Y CB -0.088 38.223 38.460 -0.250 0.000 0.974 343 Y HN -0.074 nan 8.280 nan 0.000 0.511 344 F N 1.380 121.345 119.950 0.025 0.000 2.963 344 F HA 0.215 4.747 4.527 0.009 0.000 0.321 344 F C 0.320 176.146 175.800 0.043 0.000 1.234 344 F CA -0.438 57.520 58.000 -0.070 0.000 1.296 344 F CB 0.112 39.111 39.000 -0.002 0.000 0.981 344 F HN -0.080 nan 8.300 nan 0.000 0.507 345 Q N -0.780 119.120 119.800 0.166 0.000 2.503 345 Q HA -0.157 4.193 4.340 0.016 0.000 0.267 345 Q C 0.468 176.555 176.000 0.145 0.000 1.030 345 Q CA 0.833 56.713 55.803 0.128 0.000 1.041 345 Q CB -1.927 26.874 28.738 0.106 0.000 1.406 345 Q HN 0.668 nan 8.270 nan 0.000 0.524 346 G N -0.735 108.184 108.800 0.199 0.000 2.641 346 G HA2 0.592 4.561 3.960 0.016 0.000 0.239 346 G HA3 0.592 4.561 3.960 0.016 0.000 0.239 346 G C -0.553 174.450 174.900 0.173 0.000 1.402 346 G CA 0.319 45.539 45.100 0.200 0.000 1.046 346 G HN 0.120 nan 8.290 nan 0.000 0.565 347 D N -2.252 118.282 120.400 0.224 0.000 2.671 347 D HA 0.447 5.097 4.640 0.016 0.000 0.273 347 D C -1.747 174.717 176.300 0.273 0.000 1.264 347 D CA -0.456 53.664 54.000 0.200 0.000 0.788 347 D CB 1.916 42.788 40.800 0.120 0.000 1.324 347 D HN 0.333 nan 8.370 nan 0.000 0.424 348 L N 2.079 123.424 121.223 0.203 0.000 2.476 348 L HA 0.543 4.893 4.340 0.016 0.000 0.269 348 L C -1.514 175.464 176.870 0.180 0.000 0.965 348 L CA -0.544 54.418 54.840 0.205 0.000 0.845 348 L CB 1.388 43.570 42.059 0.205 0.000 1.259 348 L HN 0.254 nan 8.230 nan 0.000 0.403 349 N N 4.182 123.026 118.700 0.240 0.000 2.328 349 N HA 0.673 5.422 4.740 0.016 0.000 0.299 349 N C -1.677 174.017 175.510 0.307 0.000 1.179 349 N CA -0.493 52.703 53.050 0.244 0.000 0.793 349 N CB 2.819 41.479 38.487 0.290 0.000 1.366 349 N HN 0.370 nan 8.380 nan 0.000 0.493 350 L N 1.724 123.156 121.223 0.348 0.000 2.436 350 L HA 0.494 4.844 4.340 0.016 0.000 0.268 350 L C -1.583 175.481 176.870 0.325 0.000 0.974 350 L CA -0.682 54.322 54.840 0.275 0.000 0.826 350 L CB 1.200 43.420 42.059 0.269 0.000 1.291 350 L HN 0.550 nan 8.230 nan 0.000 0.406 351 Y N 1.157 121.505 120.300 0.080 0.000 2.457 351 Y HA 0.851 5.411 4.550 0.015 0.000 0.343 351 Y C -0.500 175.430 175.900 0.051 0.000 0.994 351 Y CA -0.957 57.181 58.100 0.063 0.000 1.031 351 Y CB 1.954 40.448 38.460 0.057 0.000 1.246 351 Y HN 0.470 nan 8.280 nan 0.000 0.449 352 S N 2.589 118.371 115.700 0.137 0.000 2.568 352 S HA 0.731 5.210 4.470 0.016 0.000 0.293 352 S C -1.636 173.019 174.600 0.091 0.000 1.089 352 S CA -0.671 57.561 58.200 0.054 0.000 0.945 352 S CB 1.082 64.294 63.200 0.019 0.000 1.077 352 S HN 0.624 nan 8.310 nan 0.000 0.485 353 L N 3.279 124.557 121.223 0.091 0.000 2.335 353 L HA 0.437 4.786 4.340 0.016 0.000 0.268 353 L C 0.443 177.369 176.870 0.092 0.000 1.037 353 L CA -0.015 54.891 54.840 0.111 0.000 0.895 353 L CB 0.977 43.135 42.059 0.165 0.000 1.266 353 L HN 0.635 nan 8.230 nan 0.000 0.439 354 S N 2.018 117.750 115.700 0.054 0.000 2.596 354 S HA 0.347 4.827 4.470 0.016 0.000 0.298 354 S C 1.341 175.969 174.600 0.046 0.000 1.255 354 S CA 1.018 59.235 58.200 0.029 0.000 1.083 354 S CB -0.055 63.160 63.200 0.024 0.000 0.837 354 S HN 1.071 nan 8.310 nan 0.000 0.499 355 G N 3.690 112.504 108.800 0.024 0.000 2.195 355 G HA2 -0.266 3.704 3.960 0.016 0.000 0.224 355 G HA3 -0.266 3.704 3.960 0.016 0.000 0.224 355 G C 0.174 175.156 174.900 0.136 0.000 0.990 355 G CA 0.495 45.634 45.100 0.066 0.000 0.639 355 G HN 0.843 nan 8.290 nan 0.000 0.514 356 Y N 0.204 120.468 120.300 -0.060 0.000 3.208 356 Y HA 0.522 5.081 4.550 0.016 0.000 0.205 356 Y C 1.248 177.102 175.900 -0.078 0.000 0.923 356 Y CA 1.761 59.841 58.100 -0.033 0.000 1.596 356 Y CB 0.646 39.103 38.460 -0.004 0.000 1.478 356 Y HN 0.874 nan 8.280 nan 0.000 0.409 357 G N -0.602 108.154 108.800 -0.074 0.000 2.490 357 G HA2 0.477 4.447 3.960 0.016 0.000 0.308 357 G HA3 0.477 4.447 3.960 0.016 0.000 0.308 357 G C -1.647 173.215 174.900 -0.064 0.000 1.286 357 G CA -0.291 44.688 45.100 -0.200 0.000 0.825 357 G HN 0.071 nan 8.290 nan 0.000 0.479 358 T N 0.817 115.306 114.554 -0.108 0.000 2.912 358 T HA 0.613 4.972 4.350 0.016 0.000 0.299 358 T C -1.900 172.678 174.700 -0.202 0.000 1.052 358 T CA -0.594 61.429 62.100 -0.129 0.000 0.996 358 T CB 2.067 70.866 68.868 -0.114 0.000 1.070 358 T HN 0.370 nan 8.240 nan 0.000 0.465 359 D N 1.909 122.074 120.400 -0.391 0.000 2.344 359 D HA 0.602 5.251 4.640 0.016 0.000 0.239 359 D C -0.647 175.384 176.300 -0.448 0.000 1.064 359 D CA -0.276 53.401 54.000 -0.538 0.000 0.829 359 D CB 1.692 41.822 40.800 -1.117 0.000 1.129 359 D HN 0.687 nan 8.370 nan 0.000 0.506 360 A N 2.954 125.635 122.820 -0.232 0.000 2.318 360 A HA 0.697 5.027 4.320 0.016 0.000 0.324 360 A C -0.491 177.031 177.584 -0.104 0.000 1.170 360 A CA -0.717 51.250 52.037 -0.118 0.000 0.810 360 A CB 0.658 19.595 19.000 -0.105 0.000 1.198 360 A HN 0.633 nan 8.150 nan 0.000 0.484 361 I N 2.977 123.523 120.570 -0.039 0.000 2.498 361 I HA 0.592 4.772 4.170 0.016 0.000 0.290 361 I C -1.373 174.622 176.117 -0.203 0.000 1.032 361 I CA -1.041 60.173 61.300 -0.143 0.000 1.073 361 I CB 1.321 39.246 38.000 -0.126 0.000 1.251 361 I HN 0.596 nan 8.210 nan 0.000 0.426 362 I N 7.547 127.949 120.570 -0.281 0.000 2.377 362 I HA 0.335 4.515 4.170 0.016 0.000 0.293 362 I C -1.320 174.606 176.117 -0.318 0.000 0.987 362 I CA -0.558 60.633 61.300 -0.182 0.000 1.185 362 I CB 1.427 39.364 38.000 -0.106 0.000 1.341 362 I HN 0.471 nan 8.210 nan 0.000 0.455 363 Y N 6.326 126.642 120.300 0.026 0.000 2.376 363 Y HA 0.656 5.215 4.550 0.015 0.000 0.340 363 Y C -0.373 175.536 175.900 0.015 0.000 0.965 363 Y CA -0.703 57.406 58.100 0.015 0.000 1.078 363 Y CB 1.610 40.086 38.460 0.026 0.000 1.193 363 Y HN 0.259 nan 8.280 nan 0.000 0.452 364 L N 3.469 124.766 121.223 0.122 0.000 2.370 364 L HA 0.542 4.892 4.340 0.016 0.000 0.266 364 L C -0.595 176.326 176.870 0.085 0.000 1.002 364 L CA -1.515 53.364 54.840 0.065 0.000 0.818 364 L CB 1.788 43.742 42.059 -0.175 0.000 1.325 364 L HN 0.418 nan 8.230 nan 0.000 0.418 365 K N 1.065 121.538 120.400 0.121 0.000 2.401 365 K HA 0.216 4.546 4.320 0.016 0.000 0.278 365 K C 0.576 177.216 176.600 0.067 0.000 1.018 365 K CA 0.009 56.351 56.287 0.092 0.000 0.981 365 K CB 1.581 34.142 32.500 0.101 0.000 0.933 365 K HN 0.789 nan 8.250 nan 0.000 0.477 366 A N 3.984 126.832 122.820 0.047 0.000 2.132 366 A HA 0.108 4.437 4.320 0.016 0.000 0.213 366 A C 0.686 178.300 177.584 0.049 0.000 1.154 366 A CA 0.406 52.467 52.037 0.040 0.000 0.753 366 A CB 0.071 19.082 19.000 0.018 0.000 0.826 366 A HN 0.556 nan 8.150 nan 0.000 0.469 367 L N 0.567 121.815 121.223 0.042 0.000 2.295 367 L HA 0.232 4.581 4.340 0.016 0.000 0.285 367 L C 1.599 178.480 176.870 0.018 0.000 1.035 367 L CA -0.172 54.688 54.840 0.034 0.000 0.806 367 L CB 1.816 43.893 42.059 0.029 0.000 1.214 367 L HN 0.358 nan 8.230 nan 0.000 0.426 368 S N -0.306 115.394 115.700 -0.000 0.000 2.423 368 S HA -0.161 4.318 4.470 0.016 0.000 0.231 368 S C 1.848 176.422 174.600 -0.043 0.000 1.014 368 S CA 0.944 59.115 58.200 -0.047 0.000 0.965 368 S CB -0.247 62.917 63.200 -0.060 0.000 0.785 368 S HN 0.792 nan 8.310 nan 0.000 0.495 369 S N 1.828 117.521 115.700 -0.012 0.000 2.423 369 S HA -0.011 4.469 4.470 0.016 0.000 0.231 369 S C 1.518 176.124 174.600 0.010 0.000 1.014 369 S CA 0.804 59.002 58.200 -0.002 0.000 0.965 369 S CB -0.505 62.699 63.200 0.007 0.000 0.785 369 S HN 0.699 nan 8.310 nan 0.000 0.495 370 E N 1.128 121.338 120.200 0.017 0.000 2.474 370 E HA 0.178 4.538 4.350 0.016 0.000 0.194 370 E C -0.234 176.398 176.600 0.054 0.000 1.041 370 E CA -0.089 56.331 56.400 0.033 0.000 0.874 370 E CB 0.285 30.006 29.700 0.035 0.000 0.914 370 E HN 0.358 nan 8.360 nan 0.000 0.498 371 S N 1.792 117.513 115.700 0.035 0.000 3.072 371 S HA 0.244 4.723 4.470 0.016 0.000 0.306 371 S C -0.009 174.678 174.600 0.145 0.000 1.207 371 S CA 0.033 58.273 58.200 0.066 0.000 1.008 371 S CB -0.255 62.868 63.200 -0.128 0.000 1.390 371 S HN 0.133 nan 8.310 nan 0.000 0.523 372 I N 1.770 122.450 120.570 0.184 0.000 2.441 372 I HA 0.268 4.448 4.170 0.016 0.000 0.295 372 I C 0.450 176.596 176.117 0.047 0.000 0.994 372 I CA -0.858 60.526 61.300 0.140 0.000 1.144 372 I CB 1.474 39.515 38.000 0.069 0.000 1.314 372 I HN 0.325 nan 8.210 nan 0.000 0.445 373 E N 4.804 124.952 120.200 -0.087 0.000 2.502 373 E HA -0.063 4.296 4.350 0.016 0.000 0.261 373 E C -0.279 176.227 176.600 -0.157 0.000 0.974 373 E CA 0.430 56.592 56.400 -0.396 0.000 0.936 373 E CB 0.613 30.174 29.700 -0.232 0.000 0.926 373 E HN 0.312 nan 8.360 nan 0.000 0.459 374 K N 4.921 125.235 120.400 -0.143 0.000 2.299 374 K HA 0.255 4.584 4.320 0.016 0.000 0.268 374 K C -1.111 175.514 176.600 0.040 0.000 1.075 374 K CA -0.292 55.989 56.287 -0.010 0.000 0.936 374 K CB 0.199 32.706 32.500 0.013 0.000 1.228 374 K HN 0.394 nan 8.250 nan 0.000 0.454 375 L N 5.916 127.164 121.223 0.041 0.000 2.329 375 L HA 0.550 4.900 4.340 0.016 0.000 0.279 375 L C -1.910 174.980 176.870 0.033 0.000 1.014 375 L CA -2.223 52.645 54.840 0.047 0.000 0.814 375 L CB 1.608 43.705 42.059 0.064 0.000 1.257 375 L HN 0.589 nan 8.230 nan 0.000 0.424 376 P HA 0.297 nan 4.420 nan 0.000 0.279 376 P C -1.071 176.273 177.300 0.072 0.000 1.239 376 P CA -0.318 62.790 63.100 0.013 0.000 0.789 376 P CB 1.963 33.632 31.700 -0.051 0.000 0.933 377 V N 3.456 123.440 119.914 0.116 0.000 2.656 377 V HA 0.249 4.379 4.120 0.016 0.000 0.307 377 V C -0.444 175.799 176.094 0.247 0.000 1.051 377 V CA -0.581 61.813 62.300 0.157 0.000 0.893 377 V CB 1.748 33.641 31.823 0.115 0.000 0.999 377 V HN 0.437 nan 8.190 nan 0.000 0.426 378 F N 6.736 126.753 119.950 0.112 0.000 2.451 378 F HA 0.485 5.022 4.527 0.016 0.000 0.356 378 F C 0.352 176.226 175.800 0.123 0.000 1.178 378 F CA -0.921 57.169 58.000 0.151 0.000 1.210 378 F CB -0.224 38.864 39.000 0.148 0.000 1.504 378 F HN 0.750 nan 8.300 nan 0.000 0.598 379 N N 2.513 121.104 118.700 -0.181 0.000 2.619 379 N HA 0.338 5.088 4.740 0.016 0.000 0.294 379 N C 0.509 175.873 175.510 -0.243 0.000 1.279 379 N CA -0.888 52.047 53.050 -0.191 0.000 0.867 379 N CB 0.666 39.127 38.487 -0.042 0.000 1.329 379 N HN 0.194 nan 8.380 nan 0.000 0.557 380 K N -0.607 119.709 120.400 -0.141 0.000 2.152 380 K HA -0.142 4.187 4.320 0.016 0.000 0.206 380 K C 1.585 178.231 176.600 0.077 0.000 1.048 380 K CA 1.475 57.740 56.287 -0.038 0.000 0.933 380 K CB -0.260 32.224 32.500 -0.027 0.000 0.721 380 K HN 0.532 nan 8.250 nan 0.000 0.447 381 S N 0.596 116.328 115.700 0.054 0.000 2.382 381 S HA -0.126 4.353 4.470 0.016 0.000 0.228 381 S C 2.035 176.731 174.600 0.160 0.000 1.027 381 S CA 1.155 59.411 58.200 0.094 0.000 0.991 381 S CB -0.124 63.124 63.200 0.080 0.000 0.823 381 S HN 0.391 nan 8.310 nan 0.000 0.469 382 A N 0.493 123.420 122.820 0.180 0.000 1.872 382 A HA 0.085 4.414 4.320 0.016 0.000 0.214 382 A C 1.919 179.769 177.584 0.444 0.000 1.187 382 A CA 1.281 53.517 52.037 0.331 0.000 0.614 382 A CB -1.107 18.124 19.000 0.384 0.000 0.826 382 A HN 0.622 nan 8.150 nan 0.000 0.442 383 F N 1.050 121.068 119.950 0.113 0.000 2.120 383 F HA -0.211 4.325 4.527 0.015 0.000 0.300 383 F C 2.125 178.068 175.800 0.239 0.000 1.095 383 F CA 2.191 60.299 58.000 0.180 0.000 1.249 383 F CB -0.105 38.823 39.000 -0.119 0.000 0.995 383 F HN 0.143 nan 8.300 nan 0.000 0.480 384 K N -1.241 119.254 120.400 0.158 0.000 2.062 384 K HA -0.215 4.115 4.320 0.016 0.000 0.205 384 K C 2.063 178.663 176.600 -0.001 0.000 1.051 384 K CA 1.495 57.793 56.287 0.019 0.000 0.941 384 K CB -0.632 31.899 32.500 0.052 0.000 0.719 384 K HN 0.424 nan 8.250 nan 0.000 0.440 385 H N -0.469 118.553 119.070 -0.081 0.000 2.394 385 H HA -0.158 4.408 4.556 0.017 0.000 0.297 385 H C 0.308 175.446 175.328 -0.318 0.000 1.113 385 H CA 1.199 57.088 56.048 -0.264 0.000 1.277 385 H CB 0.070 29.562 29.762 -0.450 0.000 1.370 385 H HN 0.054 nan 8.280 nan 0.000 0.506 386 Y N 0.000 120.335 120.300 0.058 0.000 2.660 386 Y HA 0.000 4.559 4.550 0.015 0.000 0.201 386 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 386 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758