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 1qxo_1_D DATA FIRST_RESID 2 DATA SEQUENCE RYLTAGESHG PRLTAIIEGI PAGLPLTAED INEDLRRRQG GYGRGGRXKI DATA SEQUENCE ENDQVVFTSG VRHGKTTGAP ITXDVINKDH QKWLDIXSAE DIEDRLKSKR DATA SEQUENCE KITHPRPGHA DLVGGIKYRF DDLRNSLERS SARETTXRVA VGAVAKRLLA DATA SEQUENCE ELDXEIANHV VVFGGKEIDV PENLTVAEIK QRAAQSEVSI VNQEREQEIK DATA SEQUENCE DYIDQIKRDG DTIGGVVETV VGGVPVGLGS YVQWDRKLDA RLAQAVVSIN DATA SEQUENCE AFKGVEFGLG FEAGYRKGSQ VXDEILWSKE DGYTRRTNNL GGFEGGXTNG DATA SEQUENCE QPIVVRGVXK PIPTLYKPLX SVDIETHEPY KATVERSDPT ALPAAGXVXE DATA SEQUENCE AVVATVLAQE ILEKFSSDNL EELKEAVAKH RDYTKNY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.412 176.300 0.187 0.000 0.893 2 R CA 0.000 56.149 56.100 0.081 0.000 0.921 2 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 3 Y N -1.136 119.162 120.300 -0.002 0.000 2.702 3 Y HA 0.749 5.291 4.550 -0.014 0.000 0.336 3 Y C -2.019 173.880 175.900 -0.002 0.000 1.203 3 Y CA -1.378 56.723 58.100 0.000 0.000 1.072 3 Y CB 1.428 39.890 38.460 0.003 0.000 1.327 3 Y HN 0.554 nan 8.280 nan 0.000 0.456 4 L N 2.036 123.341 121.223 0.137 0.000 2.422 4 L HA 0.769 5.101 4.340 -0.014 0.000 0.264 4 L C -0.573 176.374 176.870 0.128 0.000 0.984 4 L CA -0.885 53.991 54.840 0.060 0.000 0.819 4 L CB 2.913 44.979 42.059 0.011 0.000 1.330 4 L HN 0.968 nan 8.230 nan 0.000 0.410 5 T N -0.449 114.168 114.554 0.105 0.000 2.945 5 T HA 0.944 5.286 4.350 -0.014 0.000 0.286 5 T C -0.428 174.286 174.700 0.024 0.000 1.025 5 T CA -0.612 61.531 62.100 0.072 0.000 1.039 5 T CB 2.401 71.312 68.868 0.072 0.000 1.068 5 T HN 0.811 nan 8.240 nan 0.000 0.497 6 A N -0.039 122.780 122.820 -0.000 0.000 2.610 6 A HA 1.009 5.321 4.320 -0.014 0.000 0.291 6 A C 0.014 177.572 177.584 -0.044 0.000 1.086 6 A CA -0.346 51.678 52.037 -0.022 0.000 0.677 6 A CB 1.133 20.121 19.000 -0.020 0.000 1.278 6 A HN 2.387 nan 8.150 nan 0.000 0.414 7 G N -0.148 108.614 108.800 -0.063 0.000 2.375 7 G HA2 0.469 4.420 3.960 -0.014 0.000 0.663 7 G HA3 0.469 4.420 3.960 -0.014 0.000 0.663 7 G C -1.465 173.368 174.900 -0.111 0.000 1.391 7 G CA -0.563 44.481 45.100 -0.092 0.000 0.949 7 G HN 0.877 nan 8.290 nan 0.000 0.646 8 E N -0.113 119.999 120.200 -0.147 0.000 2.227 8 E HA 0.691 5.033 4.350 -0.014 0.000 0.268 8 E C 1.145 177.586 176.600 -0.264 0.000 0.907 8 E CA -0.025 56.264 56.400 -0.184 0.000 0.786 8 E CB 1.865 31.460 29.700 -0.175 0.000 1.191 8 E HN 0.519 nan 8.360 nan 0.000 0.411 9 S N 1.526 117.008 115.700 -0.363 0.000 2.365 9 S HA -0.232 4.229 4.470 -0.014 0.000 0.225 9 S C 0.603 174.753 174.600 -0.750 0.000 1.039 9 S CA 1.723 59.578 58.200 -0.575 0.000 1.033 9 S CB -0.230 62.478 63.200 -0.819 0.000 0.887 9 S HN 0.598 nan 8.310 nan 0.000 0.447 10 H N 0.205 119.015 119.070 -0.434 0.000 2.488 10 H HA 0.465 5.013 4.556 -0.014 0.000 0.294 10 H C 0.853 176.044 175.328 -0.227 0.000 1.088 10 H CA -0.093 55.602 56.048 -0.589 0.000 1.086 10 H CB 0.047 28.839 29.762 -1.616 0.000 1.569 10 H HN 0.383 nan 8.280 nan 0.000 0.548 11 G N 1.288 109.976 108.800 -0.186 0.000 2.563 11 G HA2 0.071 4.023 3.960 -0.014 0.000 0.283 11 G HA3 0.071 4.023 3.960 -0.014 0.000 0.283 11 G C -1.276 173.255 174.900 -0.615 0.000 1.309 11 G CA -1.245 43.675 45.100 -0.301 0.000 1.022 11 G HN 0.018 nan 8.290 nan 0.000 0.501 12 P HA 0.047 nan 4.420 nan 0.000 0.220 12 P C 0.404 177.550 177.300 -0.257 0.000 1.152 12 P CA 1.001 63.679 63.100 -0.703 0.000 0.812 12 P CB 0.169 31.612 31.700 -0.427 0.000 0.792 13 R N -2.489 117.887 120.500 -0.206 0.000 2.774 13 R HA 0.520 4.851 4.340 -0.014 0.000 0.279 13 R C -1.640 174.594 176.300 -0.110 0.000 1.022 13 R CA -0.884 55.143 56.100 -0.122 0.000 0.855 13 R CB 0.092 30.340 30.300 -0.087 0.000 1.279 13 R HN -0.194 nan 8.270 nan 0.000 0.485 14 L N 0.584 121.755 121.223 -0.086 0.000 2.330 14 L HA 0.759 5.091 4.340 -0.014 0.000 0.271 14 L C -0.583 176.253 176.870 -0.057 0.000 1.013 14 L CA -0.993 53.802 54.840 -0.074 0.000 0.816 14 L CB 2.396 44.413 42.059 -0.071 0.000 1.287 14 L HN 0.795 nan 8.230 nan 0.000 0.435 15 T N 0.596 115.125 114.554 -0.042 0.000 2.916 15 T HA 0.771 5.113 4.350 -0.014 0.000 0.305 15 T C -0.899 173.797 174.700 -0.006 0.000 1.119 15 T CA -0.669 61.416 62.100 -0.025 0.000 1.008 15 T CB 2.229 71.085 68.868 -0.020 0.000 1.129 15 T HN 0.738 nan 8.240 nan 0.000 0.480 16 A N 2.190 125.015 122.820 0.008 0.000 2.475 16 A HA 0.900 5.212 4.320 -0.014 0.000 0.301 16 A C -1.313 176.302 177.584 0.053 0.000 1.059 16 A CA -0.752 51.308 52.037 0.038 0.000 0.710 16 A CB 1.075 20.091 19.000 0.028 0.000 1.288 16 A HN 0.828 nan 8.150 nan 0.000 0.408 17 I N 2.225 122.841 120.570 0.077 0.000 2.436 17 I HA 0.393 4.554 4.170 -0.014 0.000 0.289 17 I C -0.986 175.199 176.117 0.113 0.000 1.010 17 I CA -0.321 61.025 61.300 0.077 0.000 1.098 17 I CB 1.788 39.822 38.000 0.056 0.000 1.266 17 I HN 0.498 nan 8.210 nan 0.000 0.434 18 I N 5.708 126.337 120.570 0.098 0.000 2.362 18 I HA 0.342 4.504 4.170 -0.014 0.000 0.289 18 I C -0.077 176.088 176.117 0.079 0.000 0.994 18 I CA -0.504 60.864 61.300 0.114 0.000 1.158 18 I CB 1.505 39.547 38.000 0.068 0.000 1.315 18 I HN 0.492 nan 8.210 nan 0.000 0.451 19 E N 4.932 125.181 120.200 0.081 0.000 2.158 19 E HA 0.475 4.817 4.350 -0.014 0.000 0.271 19 E C 0.491 177.118 176.600 0.046 0.000 0.911 19 E CA -0.221 56.208 56.400 0.048 0.000 0.767 19 E CB 1.779 31.500 29.700 0.035 0.000 1.120 19 E HN 0.859 nan 8.360 nan 0.000 0.405 20 G N 4.696 113.513 108.800 0.029 0.000 2.168 20 G HA2 -0.174 3.778 3.960 -0.014 0.000 0.197 20 G HA3 -0.174 3.778 3.960 -0.014 0.000 0.197 20 G C 0.286 175.200 174.900 0.023 0.000 0.997 20 G CA -0.171 44.943 45.100 0.024 0.000 0.658 20 G HN 0.452 nan 8.290 nan 0.000 0.513 21 I N 2.274 122.855 120.570 0.019 0.000 2.692 21 I HA 0.230 4.391 4.170 -0.014 0.000 0.284 21 I C -1.296 174.821 176.117 0.001 0.000 1.159 21 I CA -2.147 59.159 61.300 0.010 0.000 1.423 21 I CB 0.129 38.129 38.000 -0.000 0.000 1.380 21 I HN -0.041 nan 8.210 nan 0.000 0.580 22 P HA 0.123 nan 4.420 nan 0.000 0.270 22 P C -0.557 176.734 177.300 -0.014 0.000 1.223 22 P CA -0.407 62.692 63.100 -0.002 0.000 0.785 22 P CB 0.496 32.197 31.700 0.002 0.000 0.923 23 A N 1.199 124.010 122.820 -0.015 0.000 2.386 23 A HA 0.497 4.809 4.320 -0.014 0.000 0.248 23 A C 1.362 178.934 177.584 -0.021 0.000 1.082 23 A CA 0.489 52.513 52.037 -0.023 0.000 0.789 23 A CB -1.046 17.942 19.000 -0.019 0.000 1.025 23 A HN 0.862 nan 8.150 nan 0.000 0.490 24 G N -0.600 108.184 108.800 -0.027 0.000 2.175 24 G HA2 -0.101 3.851 3.960 -0.014 0.000 0.244 24 G HA3 -0.101 3.851 3.960 -0.014 0.000 0.244 24 G C 0.016 174.901 174.900 -0.024 0.000 0.982 24 G CA 0.284 45.371 45.100 -0.022 0.000 0.641 24 G HN 1.570 nan 8.290 nan 0.000 0.527 25 L N 2.585 123.789 121.223 -0.032 0.000 2.313 25 L HA 0.643 4.975 4.340 -0.014 0.000 0.282 25 L C -1.931 174.919 176.870 -0.034 0.000 1.092 25 L CA -2.316 52.507 54.840 -0.028 0.000 0.831 25 L CB 0.474 42.516 42.059 -0.028 0.000 1.159 25 L HN -0.094 nan 8.230 nan 0.000 0.442 26 P HA 0.233 nan 4.420 nan 0.000 0.267 26 P C -1.381 175.906 177.300 -0.020 0.000 1.205 26 P CA -0.020 63.068 63.100 -0.020 0.000 0.765 26 P CB 0.813 32.510 31.700 -0.006 0.000 0.828 27 L N 3.517 124.720 121.223 -0.034 0.000 2.588 27 L HA 0.544 4.875 4.340 -0.014 0.000 0.263 27 L C -0.610 176.264 176.870 0.006 0.000 0.935 27 L CA 0.024 54.853 54.840 -0.019 0.000 0.891 27 L CB 1.851 43.857 42.059 -0.088 0.000 1.318 27 L HN 0.502 nan 8.230 nan 0.000 0.409 28 T N 1.109 115.735 114.554 0.121 0.000 2.926 28 T HA 0.763 5.105 4.350 -0.014 0.000 0.289 28 T C 0.944 175.852 174.700 0.347 0.000 1.054 28 T CA -0.167 62.053 62.100 0.200 0.000 1.015 28 T CB 1.666 70.602 68.868 0.114 0.000 1.167 28 T HN 0.754 nan 8.240 nan 0.000 0.526 29 A N 0.274 123.291 122.820 0.328 0.000 1.933 29 A HA -0.026 4.286 4.320 -0.014 0.000 0.218 29 A C 2.138 179.744 177.584 0.037 0.000 1.175 29 A CA 2.015 54.112 52.037 0.100 0.000 0.628 29 A CB -1.149 17.855 19.000 0.007 0.000 0.814 29 A HN 0.958 nan 8.150 nan 0.000 0.444 30 E N 0.889 121.123 120.200 0.057 0.000 2.153 30 E HA -0.182 4.160 4.350 -0.014 0.000 0.194 30 E C 1.196 177.817 176.600 0.035 0.000 0.988 30 E CA 1.503 57.923 56.400 0.032 0.000 0.811 30 E CB -0.360 29.360 29.700 0.033 0.000 0.746 30 E HN 0.540 nan 8.360 nan 0.000 0.466 31 D N -0.515 119.922 120.400 0.062 0.000 2.221 31 D HA -0.146 4.486 4.640 -0.014 0.000 0.204 31 D C 1.648 177.971 176.300 0.039 0.000 0.982 31 D CA 1.074 55.108 54.000 0.057 0.000 0.857 31 D CB 0.030 40.880 40.800 0.083 0.000 0.934 31 D HN 0.344 nan 8.370 nan 0.000 0.475 32 I N 0.381 120.966 120.570 0.024 0.000 2.628 32 I HA -0.056 4.105 4.170 -0.014 0.000 0.255 32 I C 1.825 177.920 176.117 -0.036 0.000 1.119 32 I CA 0.459 61.746 61.300 -0.021 0.000 1.448 32 I CB -0.234 37.709 38.000 -0.094 0.000 1.133 32 I HN -0.112 nan 8.210 nan 0.000 0.438 33 N N 0.598 119.274 118.700 -0.039 0.000 2.166 33 N HA -0.243 4.488 4.740 -0.014 0.000 0.186 33 N C 1.822 177.323 175.510 -0.015 0.000 1.019 33 N CA 1.083 54.113 53.050 -0.034 0.000 0.856 33 N CB -0.104 38.364 38.487 -0.031 0.000 0.993 33 N HN 0.423 nan 8.380 nan 0.000 0.426 34 E N 1.079 121.277 120.200 -0.004 0.000 2.058 34 E HA -0.237 4.104 4.350 -0.014 0.000 0.194 34 E C 0.881 177.483 176.600 0.003 0.000 0.997 34 E CA 1.427 57.829 56.400 0.004 0.000 0.801 34 E CB 0.144 29.850 29.700 0.010 0.000 0.746 34 E HN 0.267 nan 8.360 nan 0.000 0.450 35 D N 0.162 120.562 120.400 -0.001 0.000 2.149 35 D HA -0.100 4.532 4.640 -0.014 0.000 0.201 35 D C 2.102 178.397 176.300 -0.008 0.000 0.972 35 D CA 0.663 54.661 54.000 -0.002 0.000 0.835 35 D CB -0.158 40.639 40.800 -0.006 0.000 0.966 35 D HN 0.247 nan 8.370 nan 0.000 0.476 36 L N 0.447 121.659 121.223 -0.018 0.000 2.042 36 L HA -0.152 4.180 4.340 -0.014 0.000 0.210 36 L C 2.530 179.394 176.870 -0.009 0.000 1.076 36 L CA 1.197 56.024 54.840 -0.022 0.000 0.749 36 L CB -0.344 41.693 42.059 -0.036 0.000 0.893 36 L HN -0.027 nan 8.230 nan 0.000 0.432 37 R N 0.068 120.566 120.500 -0.004 0.000 2.073 37 R HA -0.132 4.200 4.340 -0.014 0.000 0.234 37 R C 2.434 178.742 176.300 0.014 0.000 1.134 37 R CA 1.264 57.367 56.100 0.005 0.000 0.952 37 R CB -0.373 29.931 30.300 0.007 0.000 0.850 37 R HN 0.350 nan 8.270 nan 0.000 0.433 38 R N 0.315 120.824 120.500 0.016 0.000 2.105 38 R HA -0.123 4.208 4.340 -0.014 0.000 0.239 38 R C 2.357 178.673 176.300 0.026 0.000 1.135 38 R CA 1.225 57.340 56.100 0.025 0.000 0.967 38 R CB -0.297 30.018 30.300 0.026 0.000 0.861 38 R HN 0.179 nan 8.270 nan 0.000 0.442 39 R N 0.955 121.465 120.500 0.016 0.000 2.148 39 R HA -0.102 4.229 4.340 -0.014 0.000 0.223 39 R C 1.712 178.023 176.300 0.020 0.000 1.088 39 R CA 1.209 57.318 56.100 0.016 0.000 0.985 39 R CB 0.139 30.440 30.300 0.003 0.000 0.880 39 R HN 0.356 nan 8.270 nan 0.000 0.451 40 Q N -0.726 119.084 119.800 0.017 0.000 2.378 40 Q HA 0.038 4.370 4.340 -0.014 0.000 0.205 40 Q C 0.837 176.853 176.000 0.027 0.000 0.954 40 Q CA 0.726 56.541 55.803 0.019 0.000 0.901 40 Q CB 0.535 29.282 28.738 0.015 0.000 0.981 40 Q HN 0.316 nan 8.270 nan 0.000 0.483 41 G N -0.382 108.439 108.800 0.035 0.000 2.606 41 G HA2 0.543 4.495 3.960 -0.014 0.000 0.262 41 G HA3 0.543 4.495 3.960 -0.014 0.000 0.262 41 G C -0.318 174.620 174.900 0.063 0.000 1.394 41 G CA 0.029 45.157 45.100 0.046 0.000 1.044 41 G HN 0.269 nan 8.290 nan 0.000 0.553 42 G N -2.466 106.387 108.800 0.089 0.000 3.067 42 G HA2 0.130 4.081 3.960 -0.014 0.000 0.686 42 G HA3 0.130 4.081 3.960 -0.014 0.000 0.686 42 G C -0.595 174.386 174.900 0.136 0.000 1.119 42 G CA -0.227 44.954 45.100 0.136 0.000 0.790 42 G HN 1.190 nan 8.290 nan 0.000 0.605 43 Y N 2.148 122.490 120.300 0.071 0.000 2.721 43 Y HA 0.352 4.893 4.550 -0.014 0.000 0.329 43 Y C 1.647 177.572 175.900 0.041 0.000 1.211 43 Y CA 1.947 60.068 58.100 0.036 0.000 1.512 43 Y CB 0.731 39.194 38.460 0.004 0.000 1.249 43 Y HN 2.164 nan 8.280 nan 0.000 0.549 44 G N 4.701 113.148 108.800 -0.589 0.000 2.316 44 G HA2 -0.187 3.765 3.960 -0.014 0.000 0.203 44 G HA3 -0.187 3.765 3.960 -0.014 0.000 0.203 44 G C 0.175 174.965 174.900 -0.184 0.000 0.999 44 G CA -0.375 44.520 45.100 -0.341 0.000 0.649 44 G HN 0.594 nan 8.290 nan 0.000 0.489 45 R N 0.786 121.215 120.500 -0.119 0.000 2.410 45 R HA 0.585 4.917 4.340 -0.014 0.000 0.288 45 R C 0.785 177.043 176.300 -0.069 0.000 1.051 45 R CA 0.423 56.491 56.100 -0.054 0.000 1.021 45 R CB 1.517 31.813 30.300 -0.006 0.000 1.032 45 R HN 0.361 nan 8.270 nan 0.000 0.481 46 G N 0.186 108.966 108.800 -0.033 0.000 3.310 46 G HA2 0.419 4.371 3.960 -0.014 0.000 0.174 46 G HA3 0.419 4.371 3.960 -0.014 0.000 0.174 46 G C 0.520 175.430 174.900 0.016 0.000 1.097 46 G CA -0.001 45.083 45.100 -0.026 0.000 0.795 46 G HN 0.700 nan 8.290 nan 0.000 0.670 47 G N 0.918 109.737 108.800 0.032 0.000 2.787 47 G HA2 -0.380 3.572 3.960 -0.014 0.000 0.374 47 G HA3 -0.380 3.572 3.960 -0.014 0.000 0.374 47 G C 1.121 176.062 174.900 0.067 0.000 1.003 47 G CA 2.357 47.493 45.100 0.061 0.000 0.833 47 G HN 1.012 nan 8.290 nan 0.000 0.824 51 I N 0.684 121.280 120.570 0.045 0.000 2.810 51 I HA 0.139 4.300 4.170 -0.014 0.000 0.262 51 I C 0.367 176.513 176.117 0.048 0.000 1.131 51 I CA 0.066 61.397 61.300 0.053 0.000 1.453 51 I CB 0.575 38.621 38.000 0.077 0.000 1.161 51 I HN 0.243 nan 8.210 nan 0.000 0.444 52 E N 1.967 122.193 120.200 0.043 0.000 2.319 52 E HA 0.187 4.529 4.350 -0.014 0.000 0.268 52 E C -0.694 175.919 176.600 0.020 0.000 1.050 52 E CA -0.119 56.300 56.400 0.031 0.000 0.878 52 E CB 1.251 30.965 29.700 0.023 0.000 1.066 52 E HN 0.174 nan 8.360 nan 0.000 0.406 53 N N 1.935 120.643 118.700 0.013 0.000 2.707 53 N HA 0.052 4.784 4.740 -0.014 0.000 0.249 53 N C -1.359 174.149 175.510 -0.004 0.000 1.299 53 N CA -0.386 52.668 53.050 0.006 0.000 0.769 53 N CB 0.469 38.962 38.487 0.009 0.000 1.236 53 N HN 0.127 nan 8.380 nan 0.000 0.524 54 D N 2.725 123.119 120.400 -0.010 0.000 2.358 54 D HA 0.095 4.726 4.640 -0.014 0.000 0.258 54 D C -0.222 176.057 176.300 -0.036 0.000 1.223 54 D CA 0.871 54.857 54.000 -0.024 0.000 0.886 54 D CB 1.153 41.936 40.800 -0.028 0.000 1.120 54 D HN 0.538 nan 8.370 nan 0.000 0.482 55 Q N 0.417 120.189 119.800 -0.047 0.000 2.423 55 Q HA 0.539 4.871 4.340 -0.014 0.000 0.278 55 Q C -0.814 175.123 176.000 -0.106 0.000 1.097 55 Q CA -1.002 54.761 55.803 -0.067 0.000 0.809 55 Q CB 3.012 31.720 28.738 -0.050 0.000 1.391 55 Q HN 0.227 nan 8.270 nan 0.000 0.428 56 V N 1.416 121.232 119.914 -0.164 0.000 2.743 56 V HA 0.460 4.572 4.120 -0.014 0.000 0.301 56 V C -0.953 174.977 176.094 -0.274 0.000 1.057 56 V CA -0.321 61.823 62.300 -0.260 0.000 1.006 56 V CB 1.660 33.225 31.823 -0.429 0.000 1.024 56 V HN 0.554 nan 8.190 nan 0.000 0.473 57 V N 6.300 126.057 119.914 -0.262 0.000 2.409 57 V HA 0.431 4.542 4.120 -0.014 0.000 0.290 57 V C -0.666 175.337 176.094 -0.151 0.000 1.017 57 V CA -0.570 61.632 62.300 -0.164 0.000 0.841 57 V CB 1.235 33.019 31.823 -0.065 0.000 1.003 57 V HN 0.689 nan 8.190 nan 0.000 0.426 58 F N 2.376 122.322 119.950 -0.007 0.000 2.412 58 F HA 0.453 4.971 4.527 -0.014 0.000 0.348 58 F C 1.393 177.187 175.800 -0.010 0.000 1.102 58 F CA 0.106 58.100 58.000 -0.009 0.000 1.196 58 F CB 1.672 40.666 39.000 -0.010 0.000 1.144 58 F HN 0.394 nan 8.300 nan 0.000 0.541 59 T N 0.096 114.771 114.554 0.201 0.000 3.058 59 T HA 0.179 4.520 4.350 -0.014 0.000 0.278 59 T C -0.486 174.254 174.700 0.067 0.000 0.974 59 T CA 0.254 62.414 62.100 0.099 0.000 0.893 59 T CB -0.125 68.783 68.868 0.067 0.000 1.138 59 T HN 0.647 nan 8.240 nan 0.000 0.529 60 S N -1.578 114.165 115.700 0.072 0.000 2.567 60 S HA 0.553 5.014 4.470 -0.014 0.000 0.270 60 S C 0.693 175.281 174.600 -0.020 0.000 1.152 60 S CA 0.194 58.403 58.200 0.016 0.000 0.835 60 S CB 1.109 64.319 63.200 0.017 0.000 1.115 60 S HN 0.572 nan 8.310 nan 0.000 0.459 61 G N -0.445 108.321 108.800 -0.056 0.000 2.184 61 G HA2 -0.180 3.771 3.960 -0.014 0.000 0.264 61 G HA3 -0.180 3.771 3.960 -0.014 0.000 0.264 61 G C -0.055 174.749 174.900 -0.160 0.000 0.975 61 G CA 0.253 45.302 45.100 -0.086 0.000 0.642 61 G HN 1.606 nan 8.290 nan 0.000 0.536 62 V N 0.161 119.945 119.914 -0.216 0.000 2.638 62 V HA 0.779 4.891 4.120 -0.014 0.000 0.306 62 V C 0.143 176.103 176.094 -0.222 0.000 1.052 62 V CA -0.837 61.281 62.300 -0.304 0.000 0.885 62 V CB 1.937 33.382 31.823 -0.630 0.000 0.999 62 V HN 0.423 nan 8.190 nan 0.000 0.424 63 R N 2.157 122.538 120.500 -0.199 0.000 2.514 63 R HA 0.490 4.821 4.340 -0.014 0.000 0.296 63 R C -0.241 175.966 176.300 -0.155 0.000 1.012 63 R CA -0.661 55.288 56.100 -0.251 0.000 0.897 63 R CB 0.725 30.854 30.300 -0.285 0.000 1.184 63 R HN 0.993 nan 8.270 nan 0.000 0.440 64 H N 2.652 121.694 119.070 -0.045 0.000 2.626 64 H HA -0.237 4.311 4.556 -0.013 0.000 0.317 64 H C 0.949 176.253 175.328 -0.039 0.000 1.140 64 H CA 0.741 56.770 56.048 -0.032 0.000 1.134 64 H CB -0.736 29.011 29.762 -0.025 0.000 1.486 64 H HN 1.154 nan 8.280 nan 0.000 0.417 65 G N -0.401 108.423 108.800 0.039 0.000 2.179 65 G HA2 -0.326 3.626 3.960 -0.014 0.000 0.260 65 G HA3 -0.326 3.626 3.960 -0.014 0.000 0.260 65 G C 0.164 175.041 174.900 -0.038 0.000 0.977 65 G CA 0.698 45.798 45.100 0.001 0.000 0.641 65 G HN 0.527 nan 8.290 nan 0.000 0.533 66 K N 0.632 120.998 120.400 -0.057 0.000 2.426 66 K HA 0.570 4.882 4.320 -0.014 0.000 0.251 66 K C 0.518 177.050 176.600 -0.113 0.000 0.941 66 K CA -0.219 56.026 56.287 -0.070 0.000 0.808 66 K CB 1.822 34.303 32.500 -0.033 0.000 1.265 66 K HN 0.267 nan 8.250 nan 0.000 0.432 67 T N -1.778 112.708 114.554 -0.112 0.000 2.802 67 T HA 0.050 4.392 4.350 -0.014 0.000 0.305 67 T C 1.119 175.768 174.700 -0.084 0.000 1.053 67 T CA -0.080 61.949 62.100 -0.119 0.000 1.058 67 T CB 0.737 69.550 68.868 -0.091 0.000 0.988 67 T HN 0.751 nan 8.240 nan 0.000 0.539 68 T N -3.818 110.689 114.554 -0.078 0.000 3.040 68 T HA 0.508 4.849 4.350 -0.014 0.000 0.266 68 T C 1.619 176.295 174.700 -0.040 0.000 1.005 68 T CA 0.334 62.400 62.100 -0.057 0.000 0.906 68 T CB -0.120 68.709 68.868 -0.065 0.000 1.082 68 T HN 1.663 nan 8.240 nan 0.000 0.531 69 G N 1.338 110.116 108.800 -0.037 0.000 2.217 69 G HA2 -0.033 3.919 3.960 -0.014 0.000 0.246 69 G HA3 -0.033 3.919 3.960 -0.014 0.000 0.246 69 G C 0.406 175.295 174.900 -0.019 0.000 0.990 69 G CA -0.136 44.950 45.100 -0.023 0.000 0.627 69 G HN 1.165 nan 8.290 nan 0.000 0.522 70 A N 0.714 123.518 122.820 -0.027 0.000 2.287 70 A HA 0.753 5.065 4.320 -0.014 0.000 0.273 70 A C -1.725 175.851 177.584 -0.013 0.000 1.091 70 A CA -0.803 51.222 52.037 -0.020 0.000 0.817 70 A CB 0.141 19.124 19.000 -0.028 0.000 1.069 70 A HN 0.176 nan 8.150 nan 0.000 0.492 71 P HA 0.173 nan 4.420 nan 0.000 0.264 71 P C -0.924 176.383 177.300 0.012 0.000 1.183 71 P CA 0.636 63.743 63.100 0.012 0.000 0.763 71 P CB 0.209 31.919 31.700 0.017 0.000 0.807 72 I N 2.301 122.888 120.570 0.029 0.000 2.377 72 I HA 0.294 4.456 4.170 -0.014 0.000 0.293 72 I C 0.666 176.839 176.117 0.093 0.000 0.987 72 I CA -0.085 61.244 61.300 0.048 0.000 1.185 72 I CB 1.571 39.598 38.000 0.045 0.000 1.341 72 I HN 0.269 nan 8.210 nan 0.000 0.455 76 V N 1.696 121.565 119.914 -0.076 0.000 2.567 76 V HA 0.325 4.437 4.120 -0.014 0.000 0.298 76 V C -0.094 175.966 176.094 -0.057 0.000 1.047 76 V CA -0.816 61.441 62.300 -0.071 0.000 0.880 76 V CB 1.625 33.406 31.823 -0.070 0.000 1.009 76 V HN 0.442 nan 8.190 nan 0.000 0.429 77 I N 3.688 124.232 120.570 -0.043 0.000 2.754 77 I HA 0.193 4.355 4.170 -0.014 0.000 0.285 77 I C 0.453 176.558 176.117 -0.020 0.000 1.166 77 I CA 0.191 61.474 61.300 -0.029 0.000 1.417 77 I CB 0.599 38.593 38.000 -0.009 0.000 1.382 77 I HN 0.573 nan 8.210 nan 0.000 0.588 78 N N 5.827 124.520 118.700 -0.012 0.000 2.527 78 N HA 0.168 4.899 4.740 -0.014 0.000 0.236 78 N C 0.906 176.469 175.510 0.088 0.000 0.999 78 N CA -0.315 52.746 53.050 0.019 0.000 0.935 78 N CB 1.236 39.719 38.487 -0.006 0.000 1.132 78 N HN 0.399 nan 8.380 nan 0.000 0.511 79 K N 0.601 121.047 120.400 0.077 0.000 2.103 79 K HA -0.188 4.123 4.320 -0.014 0.000 0.207 79 K C 0.760 177.446 176.600 0.143 0.000 1.048 79 K CA 1.216 57.559 56.287 0.094 0.000 0.930 79 K CB 0.166 32.707 32.500 0.068 0.000 0.716 79 K HN 0.339 nan 8.250 nan 0.000 0.444 80 D N 0.473 120.976 120.400 0.172 0.000 2.311 80 D HA -0.177 4.455 4.640 -0.014 0.000 0.212 80 D C 1.709 178.230 176.300 0.368 0.000 0.972 80 D CA 0.837 54.993 54.000 0.260 0.000 0.887 80 D CB -0.030 40.955 40.800 0.308 0.000 0.915 80 D HN 0.242 nan 8.370 nan 0.000 0.497 81 H N 0.081 119.277 119.070 0.210 0.000 2.457 81 H HA -0.074 4.474 4.556 -0.013 0.000 0.297 81 H C 1.563 177.032 175.328 0.235 0.000 1.092 81 H CA 1.448 57.631 56.048 0.225 0.000 1.309 81 H CB 0.016 29.838 29.762 0.099 0.000 1.382 81 H HN 0.083 nan 8.280 nan 0.000 0.535 82 Q N 0.423 120.258 119.800 0.059 0.000 2.439 82 Q HA -0.122 4.210 4.340 -0.014 0.000 0.211 82 Q C 1.835 177.798 176.000 -0.063 0.000 0.978 82 Q CA 1.448 57.227 55.803 -0.040 0.000 0.897 82 Q CB -0.139 28.607 28.738 0.013 0.000 0.956 82 Q HN 0.799 nan 8.270 nan 0.000 0.483 83 K N -2.195 118.204 120.400 -0.001 0.000 2.361 83 K HA -0.014 4.298 4.320 -0.014 0.000 0.194 83 K C 0.388 176.786 176.600 -0.336 0.000 1.032 83 K CA 0.134 56.313 56.287 -0.179 0.000 1.048 83 K CB 0.104 32.470 32.500 -0.223 0.000 0.842 83 K HN 0.032 nan 8.250 nan 0.000 0.526 84 W N 1.632 122.810 121.300 -0.204 0.000 2.693 84 W HA 0.396 5.048 4.660 -0.013 0.000 0.415 84 W C 0.661 177.022 176.519 -0.263 0.000 0.932 84 W CA -0.772 56.466 57.345 -0.179 0.000 2.200 84 W CB 0.090 29.514 29.460 -0.059 0.000 1.188 84 W HN -0.103 nan 8.180 nan 0.000 0.665 85 L N 0.917 122.042 121.223 -0.163 0.000 2.042 85 L HA -0.269 4.063 4.340 -0.014 0.000 0.210 85 L C 2.436 179.301 176.870 -0.007 0.000 1.076 85 L CA 1.835 56.580 54.840 -0.159 0.000 0.749 85 L CB -0.508 41.474 42.059 -0.128 0.000 0.893 85 L HN 0.084 nan 8.230 nan 0.000 0.432 86 D N 0.411 120.807 120.400 -0.006 0.000 2.110 86 D HA -0.075 4.557 4.640 -0.014 0.000 0.202 86 D C 1.317 177.648 176.300 0.051 0.000 0.975 86 D CA 0.464 54.472 54.000 0.013 0.000 0.839 86 D CB -0.618 40.172 40.800 -0.016 0.000 0.996 86 D HN 0.216 nan 8.370 nan 0.000 0.464 90 A N 2.865 125.712 122.820 0.046 0.000 1.969 90 A HA 0.143 4.454 4.320 -0.014 0.000 0.218 90 A C 0.863 178.457 177.584 0.017 0.000 1.169 90 A CA 1.058 53.106 52.037 0.019 0.000 0.635 90 A CB -0.514 18.492 19.000 0.010 0.000 0.810 90 A HN 0.848 nan 8.150 nan 0.000 0.445 91 E N 1.046 121.260 120.200 0.023 0.000 2.349 91 E HA 0.210 4.551 4.350 -0.014 0.000 0.262 91 E C -1.029 175.580 176.600 0.015 0.000 1.088 91 E CA -0.889 55.521 56.400 0.017 0.000 0.899 91 E CB 0.363 30.073 29.700 0.017 0.000 1.044 91 E HN 0.198 nan 8.360 nan 0.000 0.420 92 D N 0.780 121.187 120.400 0.011 0.000 2.400 92 D HA 0.219 4.851 4.640 -0.014 0.000 0.238 92 D C 0.044 176.349 176.300 0.009 0.000 1.157 92 D CA -0.108 53.897 54.000 0.009 0.000 0.889 92 D CB 0.406 41.210 40.800 0.007 0.000 1.199 92 D HN 0.494 nan 8.370 nan 0.000 0.436 93 I N -1.930 118.644 120.570 0.006 0.000 3.042 93 I HA 0.457 4.619 4.170 -0.014 0.000 0.310 93 I C -0.184 175.933 176.117 -0.000 0.000 1.117 93 I CA -1.055 60.247 61.300 0.004 0.000 1.003 93 I CB 1.858 39.861 38.000 0.004 0.000 1.228 93 I HN 0.230 nan 8.210 nan 0.000 0.443 94 E N 1.472 121.671 120.200 -0.003 0.000 2.384 94 E HA 0.016 4.358 4.350 -0.014 0.000 0.266 94 E C -0.434 176.162 176.600 -0.006 0.000 1.012 94 E CA -0.239 56.158 56.400 -0.004 0.000 0.901 94 E CB 0.858 30.554 29.700 -0.006 0.000 0.967 94 E HN 0.660 nan 8.360 nan 0.000 0.435 95 D N 2.558 122.955 120.400 -0.005 0.000 2.558 95 D HA -0.278 4.354 4.640 -0.014 0.000 0.190 95 D C 1.770 178.064 176.300 -0.010 0.000 1.047 95 D CA 2.764 56.760 54.000 -0.007 0.000 0.880 95 D CB -0.051 40.746 40.800 -0.006 0.000 0.926 95 D HN 0.558 nan 8.370 nan 0.000 0.465 96 R N -0.284 120.209 120.500 -0.011 0.000 2.170 96 R HA -0.097 4.235 4.340 -0.014 0.000 0.242 96 R C 2.261 178.550 176.300 -0.018 0.000 1.145 96 R CA 0.893 56.985 56.100 -0.014 0.000 0.984 96 R CB -0.344 29.948 30.300 -0.014 0.000 0.869 96 R HN 0.318 nan 8.270 nan 0.000 0.455 97 L N 0.407 121.620 121.223 -0.017 0.000 2.416 97 L HA 0.059 4.390 4.340 -0.014 0.000 0.216 97 L C 1.925 178.784 176.870 -0.019 0.000 1.098 97 L CA 0.482 55.309 54.840 -0.021 0.000 0.840 97 L CB -0.085 41.963 42.059 -0.020 0.000 0.981 97 L HN 0.059 nan 8.230 nan 0.000 0.462 98 K N 0.254 120.646 120.400 -0.014 0.000 2.211 98 K HA -0.117 4.195 4.320 -0.014 0.000 0.204 98 K C 2.051 178.641 176.600 -0.018 0.000 1.047 98 K CA 1.506 57.786 56.287 -0.012 0.000 0.935 98 K CB -0.167 32.327 32.500 -0.010 0.000 0.728 98 K HN 0.243 nan 8.250 nan 0.000 0.452 99 S N 1.216 116.903 115.700 -0.023 0.000 2.469 99 S HA -0.082 4.380 4.470 -0.014 0.000 0.238 99 S C 0.662 175.242 174.600 -0.033 0.000 0.998 99 S CA 0.669 58.851 58.200 -0.030 0.000 0.957 99 S CB -0.073 63.109 63.200 -0.030 0.000 0.764 99 S HN 0.243 nan 8.310 nan 0.000 0.514 100 K N 1.608 121.989 120.400 -0.032 0.000 2.416 100 K HA 0.114 4.426 4.320 -0.014 0.000 0.283 100 K C 0.068 176.652 176.600 -0.027 0.000 1.037 100 K CA -0.138 56.124 56.287 -0.043 0.000 0.995 100 K CB 0.228 32.695 32.500 -0.055 0.000 0.938 100 K HN -0.138 nan 8.250 nan 0.000 0.475 101 R N 0.751 121.228 120.500 -0.038 0.000 3.758 101 R HA -0.216 4.115 4.340 -0.014 0.000 0.299 101 R C -0.457 175.850 176.300 0.012 0.000 1.182 101 R CA 0.805 56.902 56.100 -0.004 0.000 0.809 101 R CB -2.107 28.217 30.300 0.040 0.000 1.249 101 R HN 0.667 nan 8.270 nan 0.000 0.497 102 K N 1.145 121.531 120.400 -0.022 0.000 2.379 102 K HA 0.223 4.534 4.320 -0.014 0.000 0.284 102 K C 0.029 176.586 176.600 -0.073 0.000 1.044 102 K CA 0.001 56.261 56.287 -0.044 0.000 0.974 102 K CB 0.367 32.834 32.500 -0.056 0.000 0.962 102 K HN 0.159 nan 8.250 nan 0.000 0.474 103 I N 4.485 125.006 120.570 -0.080 0.000 2.339 103 I HA 0.090 4.252 4.170 -0.014 0.000 0.290 103 I C 0.867 176.884 176.117 -0.166 0.000 0.994 103 I CA -0.400 60.834 61.300 -0.110 0.000 1.191 103 I CB 1.824 39.785 38.000 -0.064 0.000 1.343 103 I HN 0.789 nan 8.210 nan 0.000 0.458 104 T N -0.316 114.040 114.554 -0.330 0.000 3.043 104 T HA 0.252 4.594 4.350 -0.014 0.000 0.272 104 T C 0.211 174.631 174.700 -0.467 0.000 0.990 104 T CA -0.119 61.742 62.100 -0.398 0.000 0.897 104 T CB -0.320 68.242 68.868 -0.509 0.000 1.111 104 T HN 0.516 nan 8.240 nan 0.000 0.529 105 H N 3.193 122.211 119.070 -0.087 0.000 2.786 105 H HA 0.406 4.954 4.556 -0.014 0.000 0.284 105 H C -2.768 172.548 175.328 -0.020 0.000 1.104 105 H CA -2.132 53.870 56.048 -0.075 0.000 1.339 105 H CB 1.301 30.998 29.762 -0.109 0.000 1.427 105 H HN 0.176 nan 8.280 nan 0.000 0.497 106 P HA -0.012 nan 4.420 nan 0.000 0.268 106 P C -0.385 176.968 177.300 0.088 0.000 1.205 106 P CA -0.255 62.892 63.100 0.078 0.000 0.771 106 P CB 1.148 32.897 31.700 0.081 0.000 0.858 107 R N 2.810 123.354 120.500 0.074 0.000 2.265 107 R HA 0.514 4.845 4.340 -0.014 0.000 0.319 107 R C -2.756 173.613 176.300 0.115 0.000 1.006 107 R CA -2.424 53.728 56.100 0.086 0.000 0.880 107 R CB -0.275 30.062 30.300 0.062 0.000 1.077 107 R HN 0.251 nan 8.270 nan 0.000 0.454 108 P HA -0.006 nan 4.420 nan 0.000 0.265 108 P C 0.647 178.008 177.300 0.102 0.000 1.187 108 P CA 1.334 64.487 63.100 0.088 0.000 0.766 108 P CB 0.630 32.372 31.700 0.070 0.000 0.820 109 G N 0.015 108.866 108.800 0.086 0.000 2.205 109 G HA2 -0.247 3.704 3.960 -0.014 0.000 0.261 109 G HA3 -0.247 3.704 3.960 -0.014 0.000 0.261 109 G C 0.435 175.382 174.900 0.079 0.000 0.980 109 G CA 0.046 45.186 45.100 0.068 0.000 0.632 109 G HN 0.678 nan 8.290 nan 0.000 0.533 110 H N -0.515 118.583 119.070 0.046 0.000 2.748 110 H HA 0.703 5.251 4.556 -0.014 0.000 0.315 110 H C 1.437 176.799 175.328 0.057 0.000 1.429 110 H CA 0.225 56.303 56.048 0.050 0.000 1.444 110 H CB 1.535 31.326 29.762 0.049 0.000 1.827 110 H HN 0.220 nan 8.280 nan 0.000 0.754 111 A N 0.454 123.506 122.820 0.387 0.000 2.238 111 A HA -0.029 4.283 4.320 -0.014 0.000 0.208 111 A C 1.363 179.078 177.584 0.219 0.000 1.177 111 A CA 0.411 52.593 52.037 0.242 0.000 0.804 111 A CB -0.200 18.938 19.000 0.230 0.000 0.823 111 A HN 0.650 nan 8.150 nan 0.000 0.482 112 D N 0.368 120.890 120.400 0.203 0.000 2.137 112 D HA -0.229 4.402 4.640 -0.014 0.000 0.189 112 D C 1.773 178.161 176.300 0.145 0.000 0.998 112 D CA 1.661 55.743 54.000 0.138 0.000 0.839 112 D CB -0.617 40.226 40.800 0.071 0.000 0.962 112 D HN 0.398 nan 8.370 nan 0.000 0.446 113 L N 0.655 121.948 121.223 0.117 0.000 2.027 113 L HA -0.105 4.227 4.340 -0.014 0.000 0.206 113 L C 2.265 179.187 176.870 0.086 0.000 1.074 113 L CA 1.330 56.229 54.840 0.098 0.000 0.745 113 L CB -0.496 41.612 42.059 0.082 0.000 0.898 113 L HN -0.078 nan 8.230 nan 0.000 0.433 114 V N 0.192 120.153 119.914 0.078 0.000 2.490 114 V HA -0.169 3.943 4.120 -0.014 0.000 0.250 114 V C 2.584 178.697 176.094 0.032 0.000 1.061 114 V CA 1.600 63.924 62.300 0.041 0.000 1.064 114 V CB -1.537 30.306 31.823 0.034 0.000 0.670 114 V HN 0.641 nan 8.190 nan 0.000 0.461 115 G N 0.071 108.941 108.800 0.117 0.000 2.408 115 G HA2 -0.104 3.848 3.960 -0.014 0.000 0.217 115 G HA3 -0.104 3.848 3.960 -0.014 0.000 0.217 115 G C 1.601 176.586 174.900 0.141 0.000 1.150 115 G CA 0.840 46.066 45.100 0.210 0.000 0.776 115 G HN 0.568 nan 8.290 nan 0.000 0.542 116 G N 0.994 109.904 108.800 0.183 0.000 2.402 116 G HA2 -0.119 3.833 3.960 -0.014 0.000 0.216 116 G HA3 -0.119 3.833 3.960 -0.014 0.000 0.216 116 G C 1.756 176.631 174.900 -0.042 0.000 1.162 116 G CA 0.717 45.903 45.100 0.144 0.000 0.777 116 G HN 0.428 nan 8.290 nan 0.000 0.539 117 I N 0.375 120.924 120.570 -0.036 0.000 2.179 117 I HA -0.134 4.028 4.170 -0.014 0.000 0.242 117 I C 2.696 178.718 176.117 -0.159 0.000 1.088 117 I CA 1.411 62.669 61.300 -0.071 0.000 1.357 117 I CB -0.158 37.817 38.000 -0.040 0.000 1.051 117 I HN 0.123 nan 8.210 nan 0.000 0.409 118 K N 0.602 120.857 120.400 -0.241 0.000 2.032 118 K HA -0.201 4.111 4.320 -0.014 0.000 0.209 118 K C 1.715 177.975 176.600 -0.566 0.000 1.048 118 K CA 1.861 57.893 56.287 -0.424 0.000 0.927 118 K CB -0.109 32.040 32.500 -0.584 0.000 0.712 118 K HN 0.335 nan 8.250 nan 0.000 0.441 119 Y N -0.104 119.927 120.300 -0.449 0.000 2.458 119 Y HA 0.258 4.799 4.550 -0.015 0.000 0.256 119 Y C -0.150 175.372 175.900 -0.631 0.000 1.159 119 Y CA -0.484 57.218 58.100 -0.662 0.000 1.261 119 Y CB 0.622 38.326 38.460 -1.260 0.000 1.119 119 Y HN -0.023 nan 8.280 nan 0.000 0.524 120 R N 0.288 120.603 120.500 -0.308 0.000 3.267 120 R HA -0.198 4.133 4.340 -0.014 0.000 0.254 120 R C -1.112 175.186 176.300 -0.003 0.000 0.993 120 R CA 0.292 56.318 56.100 -0.123 0.000 0.670 120 R CB -2.527 27.739 30.300 -0.057 0.000 1.125 120 R HN 0.295 nan 8.270 nan 0.000 0.434 121 F N -0.266 119.727 119.950 0.072 0.000 2.375 121 F HA 0.123 4.641 4.527 -0.014 0.000 0.333 121 F C 1.796 177.606 175.800 0.016 0.000 1.104 121 F CA -0.717 57.309 58.000 0.044 0.000 1.149 121 F CB 0.794 39.823 39.000 0.048 0.000 1.190 121 F HN 0.023 nan 8.300 nan 0.000 0.533 122 D N -0.008 120.512 120.400 0.199 0.000 2.389 122 D HA -0.026 4.606 4.640 -0.014 0.000 0.206 122 D C -0.340 175.982 176.300 0.036 0.000 1.055 122 D CA 0.780 54.829 54.000 0.082 0.000 0.856 122 D CB 0.361 41.187 40.800 0.044 0.000 0.957 122 D HN 0.371 nan 8.370 nan 0.000 0.509 123 D N 0.708 121.125 120.400 0.028 0.000 2.505 123 D HA 0.168 4.800 4.640 -0.014 0.000 0.250 123 D C 1.031 177.276 176.300 -0.092 0.000 1.164 123 D CA -0.436 53.533 54.000 -0.051 0.000 0.870 123 D CB 1.469 42.218 40.800 -0.086 0.000 1.160 123 D HN -0.135 nan 8.370 nan 0.000 0.549 124 L N 3.097 124.295 121.223 -0.042 0.000 2.465 124 L HA 0.059 4.391 4.340 -0.014 0.000 0.224 124 L C 2.318 179.135 176.870 -0.088 0.000 1.145 124 L CA 0.247 55.081 54.840 -0.011 0.000 0.834 124 L CB -0.124 41.949 42.059 0.024 0.000 0.944 124 L HN 0.341 nan 8.230 nan 0.000 0.451 125 R N 0.753 121.183 120.500 -0.117 0.000 2.152 125 R HA -0.146 4.186 4.340 -0.014 0.000 0.232 125 R C 1.724 177.893 176.300 -0.218 0.000 1.117 125 R CA 1.174 57.205 56.100 -0.115 0.000 0.981 125 R CB -0.019 30.242 30.300 -0.065 0.000 0.870 125 R HN 0.380 nan 8.270 nan 0.000 0.451 126 N N -0.303 118.150 118.700 -0.410 0.000 2.512 126 N HA -0.100 4.632 4.740 -0.014 0.000 0.183 126 N C 1.312 176.463 175.510 -0.597 0.000 1.073 126 N CA 1.000 53.620 53.050 -0.716 0.000 0.911 126 N CB 0.299 37.961 38.487 -1.375 0.000 0.964 126 N HN 0.188 nan 8.380 nan 0.000 0.447 127 S N 0.207 115.758 115.700 -0.248 0.000 2.468 127 S HA 0.166 4.628 4.470 -0.014 0.000 0.226 127 S C 1.759 176.381 174.600 0.038 0.000 1.051 127 S CA -0.265 58.000 58.200 0.107 0.000 0.943 127 S CB 0.028 63.418 63.200 0.316 0.000 0.810 127 S HN 0.284 nan 8.310 nan 0.000 0.509 128 L N 1.714 122.916 121.223 -0.035 0.000 1.994 128 L HA -0.052 4.280 4.340 -0.014 0.000 0.208 128 L C 2.444 179.274 176.870 -0.067 0.000 1.071 128 L CA 1.857 56.661 54.840 -0.061 0.000 0.745 128 L CB -0.587 41.407 42.059 -0.108 0.000 0.892 128 L HN 0.228 nan 8.230 nan 0.000 0.431 129 E N 0.061 120.194 120.200 -0.112 0.000 2.130 129 E HA -0.300 4.042 4.350 -0.014 0.000 0.196 129 E C 2.244 178.766 176.600 -0.130 0.000 0.998 129 E CA 1.512 57.817 56.400 -0.158 0.000 0.806 129 E CB -0.191 29.407 29.700 -0.169 0.000 0.738 129 E HN 0.414 nan 8.360 nan 0.000 0.459 130 R N 0.635 121.089 120.500 -0.077 0.000 2.128 130 R HA 0.016 4.348 4.340 -0.014 0.000 0.211 130 R C 2.212 178.512 176.300 -0.000 0.000 1.067 130 R CA 1.328 57.399 56.100 -0.049 0.000 1.010 130 R CB -0.375 29.901 30.300 -0.041 0.000 0.922 130 R HN 0.112 nan 8.270 nan 0.000 0.457 131 S N -0.570 115.161 115.700 0.053 0.000 2.481 131 S HA 0.006 4.467 4.470 -0.014 0.000 0.231 131 S C 0.999 175.670 174.600 0.117 0.000 0.996 131 S CA 0.314 58.578 58.200 0.107 0.000 0.942 131 S CB -0.473 62.841 63.200 0.190 0.000 0.768 131 S HN 0.292 nan 8.310 nan 0.000 0.520 132 S N 0.959 116.710 115.700 0.085 0.000 2.566 132 S HA 0.419 4.881 4.470 -0.014 0.000 0.280 132 S C 1.208 175.822 174.600 0.022 0.000 1.343 132 S CA -0.032 58.211 58.200 0.072 0.000 1.036 132 S CB 0.621 63.797 63.200 -0.039 0.000 0.866 132 S HN 0.654 nan 8.310 nan 0.000 0.526 133 A N 3.861 126.700 122.820 0.031 0.000 2.239 133 A HA 0.076 4.388 4.320 -0.014 0.000 0.209 133 A C 1.950 179.525 177.584 -0.015 0.000 1.171 133 A CA 1.049 53.092 52.037 0.010 0.000 0.768 133 A CB -0.558 18.458 19.000 0.026 0.000 0.790 133 A HN 0.928 nan 8.150 nan 0.000 0.478 134 R N 0.947 121.421 120.500 -0.044 0.000 2.154 134 R HA -0.190 4.141 4.340 -0.014 0.000 0.248 134 R C 1.905 178.170 176.300 -0.059 0.000 1.155 134 R CA 1.925 57.983 56.100 -0.070 0.000 0.979 134 R CB -0.396 29.822 30.300 -0.137 0.000 0.869 134 R HN 0.574 nan 8.270 nan 0.000 0.452 135 E N -0.138 120.032 120.200 -0.050 0.000 2.204 135 E HA -0.154 4.187 4.350 -0.014 0.000 0.195 135 E C 1.227 177.812 176.600 -0.026 0.000 0.990 135 E CA 1.756 58.133 56.400 -0.037 0.000 0.821 135 E CB -0.135 29.550 29.700 -0.025 0.000 0.750 135 E HN 0.610 nan 8.360 nan 0.000 0.477 136 T N -1.477 113.064 114.554 -0.022 0.000 2.977 136 T HA -0.054 4.287 4.350 -0.014 0.000 0.271 136 T C 1.199 175.882 174.700 -0.029 0.000 1.105 136 T CA 0.902 62.988 62.100 -0.023 0.000 1.116 136 T CB -0.597 68.260 68.868 -0.018 0.000 0.878 136 T HN -0.063 nan 8.240 nan 0.000 0.509 140 V N 1.767 121.643 119.914 -0.063 0.000 2.358 140 V HA -0.158 3.953 4.120 -0.014 0.000 0.246 140 V C 2.462 178.518 176.094 -0.063 0.000 1.047 140 V CA 2.409 64.676 62.300 -0.056 0.000 1.035 140 V CB -0.409 31.391 31.823 -0.038 0.000 0.658 140 V HN 0.473 nan 8.190 nan 0.000 0.452 141 A N -0.170 122.609 122.820 -0.068 0.000 1.908 141 A HA -0.189 4.123 4.320 -0.014 0.000 0.218 141 A C 2.385 179.923 177.584 -0.077 0.000 1.181 141 A CA 2.278 54.272 52.037 -0.071 0.000 0.627 141 A CB -0.713 18.240 19.000 -0.078 0.000 0.818 141 A HN 0.345 nan 8.150 nan 0.000 0.445 142 V N -0.247 119.590 119.914 -0.128 0.000 2.427 142 V HA -0.139 3.973 4.120 -0.014 0.000 0.248 142 V C 2.778 178.765 176.094 -0.178 0.000 1.051 142 V CA 1.842 64.019 62.300 -0.205 0.000 1.048 142 V CB -1.320 30.242 31.823 -0.435 0.000 0.666 142 V HN 0.626 nan 8.190 nan 0.000 0.456 143 G N -0.442 108.269 108.800 -0.148 0.000 2.448 143 G HA2 -0.163 3.789 3.960 -0.014 0.000 0.219 143 G HA3 -0.163 3.789 3.960 -0.014 0.000 0.219 143 G C 1.716 176.586 174.900 -0.051 0.000 1.127 143 G CA 0.949 45.991 45.100 -0.096 0.000 0.766 143 G HN 0.594 nan 8.290 nan 0.000 0.552 144 A N 0.200 122.996 122.820 -0.038 0.000 1.930 144 A HA 0.130 4.442 4.320 -0.014 0.000 0.217 144 A C 2.570 180.158 177.584 0.007 0.000 1.175 144 A CA 1.607 53.638 52.037 -0.009 0.000 0.627 144 A CB -0.441 18.556 19.000 -0.005 0.000 0.815 144 A HN 0.232 nan 8.150 nan 0.000 0.443 145 V N -0.030 119.887 119.914 0.006 0.000 2.295 145 V HA -0.255 3.857 4.120 -0.014 0.000 0.246 145 V C 3.058 179.151 176.094 -0.002 0.000 1.049 145 V CA 1.911 64.223 62.300 0.020 0.000 1.024 145 V CB -1.327 30.510 31.823 0.024 0.000 0.648 145 V HN 0.601 nan 8.190 nan 0.000 0.447 146 A N -0.135 122.670 122.820 -0.025 0.000 1.908 146 A HA -0.276 4.035 4.320 -0.014 0.000 0.218 146 A C 2.291 179.875 177.584 -0.000 0.000 1.181 146 A CA 2.193 54.220 52.037 -0.016 0.000 0.627 146 A CB -0.503 18.479 19.000 -0.031 0.000 0.818 146 A HN 0.550 nan 8.150 nan 0.000 0.445 147 K N -0.877 119.522 120.400 -0.001 0.000 2.103 147 K HA -0.134 4.178 4.320 -0.014 0.000 0.207 147 K C 2.288 178.894 176.600 0.010 0.000 1.048 147 K CA 1.215 57.507 56.287 0.008 0.000 0.930 147 K CB -0.165 32.340 32.500 0.008 0.000 0.716 147 K HN 0.240 nan 8.250 nan 0.000 0.444 148 R N 0.906 121.413 120.500 0.012 0.000 2.091 148 R HA -0.123 4.209 4.340 -0.014 0.000 0.238 148 R C 2.310 178.613 176.300 0.006 0.000 1.136 148 R CA 1.249 57.355 56.100 0.012 0.000 0.959 148 R CB -0.821 29.488 30.300 0.016 0.000 0.856 148 R HN 0.267 nan 8.270 nan 0.000 0.437 149 L N 0.549 121.776 121.223 0.006 0.000 1.994 149 L HA -0.186 4.146 4.340 -0.014 0.000 0.208 149 L C 2.531 179.403 176.870 0.004 0.000 1.071 149 L CA 1.222 56.065 54.840 0.004 0.000 0.745 149 L CB -0.557 41.508 42.059 0.010 0.000 0.892 149 L HN 0.132 nan 8.230 nan 0.000 0.431 150 L N -0.509 120.721 121.223 0.010 0.000 2.042 150 L HA -0.245 4.087 4.340 -0.014 0.000 0.210 150 L C 2.861 179.734 176.870 0.006 0.000 1.076 150 L CA 1.297 56.144 54.840 0.012 0.000 0.749 150 L CB -0.935 41.136 42.059 0.020 0.000 0.893 150 L HN 0.288 nan 8.230 nan 0.000 0.432 151 A N -0.335 122.488 122.820 0.006 0.000 1.898 151 A HA -0.166 4.146 4.320 -0.014 0.000 0.216 151 A C 2.151 179.734 177.584 -0.003 0.000 1.181 151 A CA 1.266 53.305 52.037 0.003 0.000 0.620 151 A CB -0.329 18.675 19.000 0.006 0.000 0.819 151 A HN 0.359 nan 8.150 nan 0.000 0.442 152 E N -0.186 120.010 120.200 -0.006 0.000 2.338 152 E HA -0.069 4.272 4.350 -0.014 0.000 0.197 152 E C 1.162 177.749 176.600 -0.022 0.000 1.007 152 E CA 0.649 57.041 56.400 -0.013 0.000 0.849 152 E CB -0.157 29.534 29.700 -0.015 0.000 0.774 152 E HN 0.669 nan 8.360 nan 0.000 0.506 153 L N 0.957 122.167 121.223 -0.022 0.000 2.700 153 L HA 0.079 4.411 4.340 -0.014 0.000 0.234 153 L C -0.237 176.620 176.870 -0.023 0.000 1.156 153 L CA -0.232 54.587 54.840 -0.035 0.000 0.946 153 L CB -0.180 41.851 42.059 -0.047 0.000 1.216 153 L HN -0.096 nan 8.230 nan 0.000 0.493 157 I N 0.782 121.368 120.570 0.027 0.000 2.894 157 I HA 0.880 5.042 4.170 -0.014 0.000 0.302 157 I C -1.834 174.306 176.117 0.038 0.000 1.188 157 I CA -0.489 60.834 61.300 0.037 0.000 1.014 157 I CB 1.777 39.801 38.000 0.040 0.000 1.242 157 I HN 0.740 nan 8.210 nan 0.000 0.430 158 A N 3.878 126.730 122.820 0.053 0.000 2.610 158 A HA 0.720 5.032 4.320 -0.014 0.000 0.291 158 A C -1.947 175.700 177.584 0.106 0.000 1.086 158 A CA -0.650 51.423 52.037 0.061 0.000 0.677 158 A CB 1.795 20.816 19.000 0.036 0.000 1.278 158 A HN 0.855 nan 8.150 nan 0.000 0.414 159 N N -0.490 118.287 118.700 0.128 0.000 2.284 159 N HA 0.788 5.520 4.740 -0.014 0.000 0.289 159 N C -0.981 174.684 175.510 0.259 0.000 1.179 159 N CA -0.539 52.617 53.050 0.176 0.000 0.774 159 N CB 1.552 40.099 38.487 0.099 0.000 1.548 159 N HN 1.029 nan 8.380 nan 0.000 0.473 160 H N -1.975 117.115 119.070 0.033 0.000 3.064 160 H HA 0.539 5.086 4.556 -0.014 0.000 0.352 160 H C -1.544 173.798 175.328 0.024 0.000 1.260 160 H CA -1.397 54.672 56.048 0.035 0.000 1.160 160 H CB 0.861 30.646 29.762 0.038 0.000 1.879 160 H HN 0.312 nan 8.280 nan 0.000 0.544 161 V N 2.807 122.719 119.914 -0.004 0.000 2.488 161 V HA 0.052 4.163 4.120 -0.014 0.000 0.277 161 V C 1.224 177.267 176.094 -0.086 0.000 1.046 161 V CA 0.360 62.609 62.300 -0.084 0.000 0.986 161 V CB 1.005 32.822 31.823 -0.010 0.000 0.989 161 V HN 0.799 nan 8.190 nan 0.000 0.475 162 V N 3.233 123.051 119.914 -0.160 0.000 3.645 162 V HA 0.408 4.520 4.120 -0.014 0.000 0.275 162 V C 0.194 176.271 176.094 -0.027 0.000 1.356 162 V CA 0.068 62.311 62.300 -0.095 0.000 1.051 162 V CB 0.806 32.535 31.823 -0.155 0.000 0.828 162 V HN 0.468 nan 8.190 nan 0.000 0.441 163 V N 0.830 120.721 119.914 -0.039 0.000 2.655 163 V HA 0.490 4.602 4.120 -0.014 0.000 0.301 163 V C -1.471 174.641 176.094 0.031 0.000 1.082 163 V CA -0.386 61.919 62.300 0.009 0.000 0.899 163 V CB 2.121 33.926 31.823 -0.030 0.000 1.014 163 V HN 0.328 nan 8.190 nan 0.000 0.429 164 F N 3.505 123.475 119.950 0.032 0.000 2.434 164 F HA 0.598 5.117 4.527 -0.013 0.000 0.367 164 F C 1.103 176.985 175.800 0.136 0.000 1.093 164 F CA 0.201 58.235 58.000 0.057 0.000 1.085 164 F CB 1.448 40.493 39.000 0.075 0.000 1.322 164 F HN 0.837 nan 8.300 nan 0.000 0.452 165 G N 3.172 112.199 108.800 0.378 0.000 2.305 165 G HA2 -0.073 3.879 3.960 -0.014 0.000 0.287 165 G HA3 -0.073 3.879 3.960 -0.014 0.000 0.287 165 G C 1.007 176.110 174.900 0.338 0.000 1.036 165 G CA 0.424 45.723 45.100 0.333 0.000 0.887 165 G HN 1.812 nan 8.290 nan 0.000 0.505 166 G N -1.413 107.502 108.800 0.191 0.000 2.254 166 G HA2 -0.223 3.729 3.960 -0.014 0.000 0.225 166 G HA3 -0.223 3.729 3.960 -0.014 0.000 0.225 166 G C 0.414 175.360 174.900 0.076 0.000 1.003 166 G CA 0.523 45.689 45.100 0.109 0.000 0.622 166 G HN 1.040 nan 8.290 nan 0.000 0.507 167 K N 2.020 122.495 120.400 0.125 0.000 2.338 167 K HA 0.332 4.643 4.320 -0.014 0.000 0.290 167 K C -0.194 176.454 176.600 0.081 0.000 1.069 167 K CA -0.068 56.265 56.287 0.077 0.000 0.941 167 K CB 0.790 33.348 32.500 0.096 0.000 1.023 167 K HN 0.459 nan 8.250 nan 0.000 0.477 168 E N 3.627 123.850 120.200 0.040 0.000 2.194 168 E HA 0.127 4.469 4.350 -0.014 0.000 0.284 168 E C -0.077 176.548 176.600 0.041 0.000 1.035 168 E CA -0.458 55.961 56.400 0.032 0.000 0.836 168 E CB 0.850 30.556 29.700 0.011 0.000 1.070 168 E HN 0.284 nan 8.360 nan 0.000 0.401 169 I N 2.919 123.522 120.570 0.055 0.000 2.337 169 I HA 0.057 4.219 4.170 -0.014 0.000 0.291 169 I C 0.257 176.410 176.117 0.061 0.000 1.046 169 I CA -0.533 60.807 61.300 0.067 0.000 1.324 169 I CB 0.492 38.550 38.000 0.096 0.000 1.409 169 I HN 0.428 nan 8.210 nan 0.000 0.494 170 D N 6.347 126.777 120.400 0.049 0.000 2.348 170 D HA 0.144 4.776 4.640 -0.014 0.000 0.259 170 D C -0.289 176.045 176.300 0.056 0.000 1.296 170 D CA 0.155 54.181 54.000 0.044 0.000 0.931 170 D CB 0.582 41.399 40.800 0.029 0.000 1.067 170 D HN 0.149 nan 8.370 nan 0.000 0.503 171 V N 5.866 125.822 119.914 0.071 0.000 2.546 171 V HA 0.293 4.405 4.120 -0.014 0.000 0.284 171 V C -1.605 174.518 176.094 0.049 0.000 1.050 171 V CA -1.452 60.896 62.300 0.081 0.000 0.981 171 V CB 1.307 33.215 31.823 0.142 0.000 0.990 171 V HN 0.575 nan 8.190 nan 0.000 0.474 172 P HA 0.202 nan 4.420 nan 0.000 0.270 172 P C -0.735 176.576 177.300 0.018 0.000 1.223 172 P CA -0.412 62.699 63.100 0.018 0.000 0.785 172 P CB 0.499 32.203 31.700 0.007 0.000 0.923 173 E N 0.355 120.564 120.200 0.016 0.000 2.313 173 E HA 0.223 4.565 4.350 -0.014 0.000 0.272 173 E C -0.255 176.350 176.600 0.010 0.000 1.038 173 E CA -0.370 56.041 56.400 0.017 0.000 0.863 173 E CB -0.314 29.396 29.700 0.018 0.000 1.060 173 E HN 0.302 nan 8.360 nan 0.000 0.402 174 N N 0.630 119.337 118.700 0.012 0.000 2.688 174 N HA -0.213 4.519 4.740 -0.014 0.000 0.258 174 N C -1.223 174.285 175.510 -0.003 0.000 1.016 174 N CA -0.200 52.853 53.050 0.006 0.000 0.747 174 N CB -0.793 37.698 38.487 0.007 0.000 0.895 174 N HN 0.161 nan 8.380 nan 0.000 0.543 175 L N 0.597 121.813 121.223 -0.012 0.000 2.375 175 L HA 0.372 4.703 4.340 -0.014 0.000 0.271 175 L C 1.510 178.365 176.870 -0.024 0.000 1.107 175 L CA -0.158 54.666 54.840 -0.026 0.000 0.806 175 L CB 0.978 43.006 42.059 -0.052 0.000 1.146 175 L HN 0.309 nan 8.230 nan 0.000 0.447 176 T N -0.951 113.589 114.554 -0.023 0.000 2.816 176 T HA 0.298 4.639 4.350 -0.014 0.000 0.282 176 T C 1.339 176.025 174.700 -0.024 0.000 0.993 176 T CA -0.684 61.405 62.100 -0.017 0.000 0.994 176 T CB 0.690 69.550 68.868 -0.014 0.000 1.025 176 T HN 0.220 nan 8.240 nan 0.000 0.529 177 V N 1.481 121.387 119.914 -0.013 0.000 2.407 177 V HA -0.092 4.019 4.120 -0.014 0.000 0.248 177 V C 3.098 179.181 176.094 -0.017 0.000 1.055 177 V CA 2.175 64.468 62.300 -0.012 0.000 1.049 177 V CB -1.642 30.185 31.823 0.005 0.000 0.662 177 V HN 1.068 nan 8.190 nan 0.000 0.455 178 A N -0.496 122.317 122.820 -0.013 0.000 1.972 178 A HA -0.239 4.072 4.320 -0.014 0.000 0.219 178 A C 2.179 179.752 177.584 -0.019 0.000 1.169 178 A CA 1.892 53.922 52.037 -0.011 0.000 0.635 178 A CB -0.389 18.606 19.000 -0.008 0.000 0.810 178 A HN 0.613 nan 8.150 nan 0.000 0.446 179 E N -0.378 119.806 120.200 -0.027 0.000 2.107 179 E HA -0.051 4.291 4.350 -0.014 0.000 0.191 179 E C 1.836 178.403 176.600 -0.054 0.000 0.982 179 E CA 0.877 57.256 56.400 -0.034 0.000 0.809 179 E CB -0.187 29.493 29.700 -0.034 0.000 0.756 179 E HN 0.686 nan 8.360 nan 0.000 0.459 180 I N 1.236 121.757 120.570 -0.082 0.000 2.179 180 I HA -0.312 3.849 4.170 -0.014 0.000 0.242 180 I C 2.570 178.637 176.117 -0.084 0.000 1.088 180 I CA 1.232 62.443 61.300 -0.148 0.000 1.357 180 I CB -0.263 37.608 38.000 -0.216 0.000 1.051 180 I HN 0.043 nan 8.210 nan 0.000 0.409 181 K N 0.870 121.247 120.400 -0.039 0.000 2.097 181 K HA -0.280 4.031 4.320 -0.014 0.000 0.206 181 K C 2.212 178.812 176.600 -0.000 0.000 1.049 181 K CA 1.755 58.039 56.287 -0.005 0.000 0.933 181 K CB -0.063 32.440 32.500 0.005 0.000 0.717 181 K HN 0.259 nan 8.250 nan 0.000 0.442 182 Q N 0.432 120.227 119.800 -0.008 0.000 2.046 182 Q HA -0.119 4.212 4.340 -0.014 0.000 0.200 182 Q C 2.058 178.058 176.000 0.000 0.000 0.975 182 Q CA 1.386 57.188 55.803 -0.001 0.000 0.836 182 Q CB 0.092 28.827 28.738 -0.004 0.000 0.896 182 Q HN 0.258 nan 8.270 nan 0.000 0.428 183 R N -0.046 120.448 120.500 -0.009 0.000 2.083 183 R HA -0.133 4.198 4.340 -0.014 0.000 0.237 183 R C 2.383 178.692 176.300 0.015 0.000 1.137 183 R CA 1.234 57.333 56.100 -0.003 0.000 0.951 183 R CB -0.618 29.672 30.300 -0.016 0.000 0.851 183 R HN 0.349 nan 8.270 nan 0.000 0.434 184 A N 1.472 124.301 122.820 0.016 0.000 1.940 184 A HA -0.152 4.159 4.320 -0.014 0.000 0.219 184 A C 2.358 179.973 177.584 0.053 0.000 1.176 184 A CA 1.831 53.900 52.037 0.052 0.000 0.631 184 A CB -0.607 18.436 19.000 0.071 0.000 0.814 184 A HN 0.429 nan 8.150 nan 0.000 0.446 185 A N -1.128 121.714 122.820 0.038 0.000 2.121 185 A HA -0.111 4.200 4.320 -0.014 0.000 0.218 185 A C 1.969 179.574 177.584 0.035 0.000 1.154 185 A CA 1.434 53.493 52.037 0.038 0.000 0.679 185 A CB -0.383 18.634 19.000 0.028 0.000 0.795 185 A HN 0.679 nan 8.150 nan 0.000 0.458 186 Q N -0.613 119.205 119.800 0.031 0.000 2.389 186 Q HA 0.083 4.415 4.340 -0.014 0.000 0.204 186 Q C 0.869 176.887 176.000 0.031 0.000 0.944 186 Q CA 0.470 56.288 55.803 0.026 0.000 0.908 186 Q CB 0.177 28.925 28.738 0.017 0.000 1.002 186 Q HN 0.508 nan 8.270 nan 0.000 0.493 187 S N -0.014 115.712 115.700 0.044 0.000 2.585 187 S HA 0.102 4.563 4.470 -0.014 0.000 0.277 187 S C 0.412 175.052 174.600 0.066 0.000 1.241 187 S CA -0.526 57.704 58.200 0.049 0.000 1.041 187 S CB 1.067 64.306 63.200 0.066 0.000 0.987 187 S HN 0.163 nan 8.310 nan 0.000 0.512 188 E N 1.756 121.993 120.200 0.061 0.000 2.502 188 E HA 0.031 4.372 4.350 -0.014 0.000 0.194 188 E C 0.825 177.517 176.600 0.153 0.000 1.062 188 E CA 0.342 56.801 56.400 0.100 0.000 0.867 188 E CB 0.193 29.949 29.700 0.094 0.000 0.888 188 E HN 0.563 nan 8.360 nan 0.000 0.510 189 V N -3.985 116.017 119.914 0.147 0.000 3.166 189 V HA 0.248 4.359 4.120 -0.014 0.000 0.332 189 V C 0.328 176.574 176.094 0.253 0.000 1.434 189 V CA -0.574 61.877 62.300 0.251 0.000 1.121 189 V CB 0.289 32.236 31.823 0.208 0.000 1.062 189 V HN 0.041 nan 8.190 nan 0.000 0.489 190 S N 1.373 117.175 115.700 0.170 0.000 3.581 190 S HA -0.180 4.281 4.470 -0.014 0.000 0.354 190 S C 0.202 174.905 174.600 0.171 0.000 1.059 190 S CA 1.307 59.597 58.200 0.150 0.000 1.060 190 S CB -1.956 61.324 63.200 0.132 0.000 0.908 190 S HN 1.179 nan 8.310 nan 0.000 0.475 191 I N -2.380 118.284 120.570 0.158 0.000 2.460 191 I HA 0.637 4.798 4.170 -0.014 0.000 0.298 191 I C 1.400 177.589 176.117 0.120 0.000 0.989 191 I CA -1.145 60.252 61.300 0.161 0.000 1.173 191 I CB 1.658 39.747 38.000 0.149 0.000 1.338 191 I HN -0.014 nan 8.210 nan 0.000 0.456 192 V N 1.326 121.316 119.914 0.127 0.000 2.951 192 V HA 0.070 4.182 4.120 -0.014 0.000 0.255 192 V C 0.717 176.835 176.094 0.041 0.000 1.088 192 V CA 1.013 63.344 62.300 0.051 0.000 1.109 192 V CB -0.883 30.930 31.823 -0.016 0.000 0.724 192 V HN 0.930 nan 8.190 nan 0.000 0.471 193 N N 0.686 119.420 118.700 0.057 0.000 2.564 193 N HA 0.272 5.004 4.740 -0.014 0.000 0.248 193 N C 0.438 175.970 175.510 0.037 0.000 0.986 193 N CA -0.224 52.849 53.050 0.039 0.000 0.921 193 N CB 1.440 39.951 38.487 0.041 0.000 1.136 193 N HN 0.392 nan 8.380 nan 0.000 0.509 194 Q N 1.150 120.964 119.800 0.023 0.000 2.444 194 Q HA -0.042 4.289 4.340 -0.014 0.000 0.206 194 Q C 0.924 176.924 176.000 0.000 0.000 0.948 194 Q CA 0.316 56.127 55.803 0.013 0.000 0.946 194 Q CB 0.279 29.021 28.738 0.006 0.000 1.027 194 Q HN 0.774 nan 8.270 nan 0.000 0.513 195 E N 0.284 120.485 120.200 0.001 0.000 2.455 195 E HA -0.216 4.126 4.350 -0.014 0.000 0.202 195 E C 1.391 177.983 176.600 -0.013 0.000 1.045 195 E CA 0.768 57.163 56.400 -0.007 0.000 0.872 195 E CB 0.076 29.773 29.700 -0.004 0.000 0.792 195 E HN 0.073 nan 8.360 nan 0.000 0.542 196 R N 0.470 120.966 120.500 -0.006 0.000 2.334 196 R HA 0.075 4.407 4.340 -0.014 0.000 0.212 196 R C 1.751 178.033 176.300 -0.030 0.000 0.897 196 R CA 0.545 56.638 56.100 -0.012 0.000 1.056 196 R CB 0.176 30.482 30.300 0.010 0.000 1.046 196 R HN 0.195 nan 8.270 nan 0.000 0.513 197 E N 0.266 120.447 120.200 -0.032 0.000 2.065 197 E HA -0.266 4.076 4.350 -0.014 0.000 0.201 197 E C 1.324 177.859 176.600 -0.109 0.000 1.016 197 E CA 1.772 58.135 56.400 -0.061 0.000 0.818 197 E CB 0.160 29.829 29.700 -0.051 0.000 0.749 197 E HN 0.173 nan 8.360 nan 0.000 0.453 198 Q N -0.015 119.730 119.800 -0.092 0.000 2.123 198 Q HA -0.149 4.183 4.340 -0.014 0.000 0.199 198 Q C 2.088 178.029 176.000 -0.099 0.000 0.966 198 Q CA 1.366 57.101 55.803 -0.113 0.000 0.845 198 Q CB -0.249 28.439 28.738 -0.083 0.000 0.907 198 Q HN 0.533 nan 8.270 nan 0.000 0.439 199 E N 0.749 120.906 120.200 -0.070 0.000 2.058 199 E HA -0.181 4.161 4.350 -0.014 0.000 0.194 199 E C 1.995 178.568 176.600 -0.046 0.000 0.997 199 E CA 0.853 57.220 56.400 -0.055 0.000 0.801 199 E CB -0.069 29.602 29.700 -0.050 0.000 0.746 199 E HN 0.287 nan 8.360 nan 0.000 0.450 200 I N 1.046 121.571 120.570 -0.074 0.000 2.226 200 I HA -0.282 3.879 4.170 -0.014 0.000 0.245 200 I C 2.509 178.530 176.117 -0.160 0.000 1.100 200 I CA 1.302 62.534 61.300 -0.113 0.000 1.374 200 I CB -0.125 37.736 38.000 -0.231 0.000 1.057 200 I HN 0.052 nan 8.210 nan 0.000 0.413 201 K N 0.244 120.511 120.400 -0.222 0.000 2.032 201 K HA -0.272 4.039 4.320 -0.014 0.000 0.209 201 K C 1.836 178.389 176.600 -0.078 0.000 1.048 201 K CA 2.120 58.230 56.287 -0.295 0.000 0.927 201 K CB -0.410 31.709 32.500 -0.635 0.000 0.712 201 K HN 0.251 nan 8.250 nan 0.000 0.441 202 D N 0.223 120.591 120.400 -0.054 0.000 2.133 202 D HA -0.247 4.385 4.640 -0.014 0.000 0.192 202 D C 1.727 178.084 176.300 0.095 0.000 1.001 202 D CA 1.381 55.391 54.000 0.017 0.000 0.844 202 D CB -0.171 40.633 40.800 0.007 0.000 0.944 202 D HN 0.353 nan 8.370 nan 0.000 0.447 203 Y N 0.259 120.518 120.300 -0.068 0.000 2.145 203 Y HA -0.178 4.364 4.550 -0.014 0.000 0.286 203 Y C 2.234 178.112 175.900 -0.037 0.000 1.145 203 Y CA 1.073 59.139 58.100 -0.057 0.000 1.148 203 Y CB -0.075 38.333 38.460 -0.086 0.000 0.981 203 Y HN 0.005 nan 8.280 nan 0.000 0.507 204 I N 0.499 121.004 120.570 -0.109 0.000 2.264 204 I HA -0.341 3.821 4.170 -0.014 0.000 0.248 204 I C 1.715 177.809 176.117 -0.039 0.000 1.111 204 I CA 1.522 62.733 61.300 -0.150 0.000 1.382 204 I CB -0.391 37.595 38.000 -0.024 0.000 1.060 204 I HN 0.329 nan 8.210 nan 0.000 0.418 205 D N 0.029 120.465 120.400 0.060 0.000 2.183 205 D HA -0.171 4.461 4.640 -0.014 0.000 0.203 205 D C 2.086 178.397 176.300 0.018 0.000 0.969 205 D CA 0.870 54.896 54.000 0.043 0.000 0.842 205 D CB -0.096 40.753 40.800 0.081 0.000 0.957 205 D HN 0.350 nan 8.370 nan 0.000 0.484 206 Q N 0.431 120.259 119.800 0.047 0.000 2.002 206 Q HA -0.142 4.189 4.340 -0.014 0.000 0.204 206 Q C 2.256 178.271 176.000 0.024 0.000 0.988 206 Q CA 1.132 56.971 55.803 0.059 0.000 0.843 206 Q CB -0.056 28.765 28.738 0.139 0.000 0.908 206 Q HN 0.154 nan 8.270 nan 0.000 0.420 207 I N 0.915 121.477 120.570 -0.013 0.000 2.151 207 I HA -0.329 3.833 4.170 -0.014 0.000 0.243 207 I C 2.289 178.374 176.117 -0.054 0.000 1.080 207 I CA 1.722 62.988 61.300 -0.057 0.000 1.339 207 I CB -1.154 36.732 38.000 -0.190 0.000 1.039 207 I HN 0.380 nan 8.210 nan 0.000 0.409 208 K N 1.367 121.724 120.400 -0.072 0.000 2.026 208 K HA -0.201 4.111 4.320 -0.014 0.000 0.208 208 K C 2.363 178.915 176.600 -0.080 0.000 1.048 208 K CA 1.599 57.830 56.287 -0.095 0.000 0.929 208 K CB -0.027 32.407 32.500 -0.111 0.000 0.713 208 K HN 0.385 nan 8.250 nan 0.000 0.439 209 R N 0.160 120.633 120.500 -0.044 0.000 2.066 209 R HA -0.092 4.239 4.340 -0.014 0.000 0.232 209 R C 1.524 177.814 176.300 -0.017 0.000 1.131 209 R CA 1.565 57.646 56.100 -0.032 0.000 0.955 209 R CB -0.873 29.419 30.300 -0.013 0.000 0.851 209 R HN 0.084 nan 8.270 nan 0.000 0.432 210 D N 0.738 121.136 120.400 -0.002 0.000 2.362 210 D HA -0.077 4.555 4.640 -0.014 0.000 0.215 210 D C 1.038 177.345 176.300 0.012 0.000 0.978 210 D CA 1.737 55.744 54.000 0.012 0.000 0.921 210 D CB -0.398 40.418 40.800 0.026 0.000 0.895 210 D HN 0.676 nan 8.370 nan 0.000 0.494 211 G N 0.635 109.434 108.800 -0.002 0.000 2.160 211 G HA2 -0.272 3.679 3.960 -0.014 0.000 0.251 211 G HA3 -0.272 3.679 3.960 -0.014 0.000 0.251 211 G C 0.132 175.056 174.900 0.041 0.000 1.008 211 G CA 0.508 45.619 45.100 0.018 0.000 0.724 211 G HN 0.368 nan 8.290 nan 0.000 0.514 212 D N -0.611 119.801 120.400 0.020 0.000 2.616 212 D HA 0.816 5.448 4.640 -0.014 0.000 0.260 212 D C 0.785 177.093 176.300 0.013 0.000 1.158 212 D CA 0.693 54.709 54.000 0.028 0.000 1.085 212 D CB 1.679 42.494 40.800 0.026 0.000 1.222 212 D HN 0.500 nan 8.370 nan 0.000 0.626 213 T N -1.922 112.639 114.554 0.012 0.000 2.883 213 T HA 0.726 5.068 4.350 -0.014 0.000 0.301 213 T C -0.070 174.621 174.700 -0.015 0.000 1.158 213 T CA -0.789 61.312 62.100 0.001 0.000 1.007 213 T CB 1.167 70.052 68.868 0.029 0.000 1.186 213 T HN 0.427 nan 8.240 nan 0.000 0.499 214 I N -1.878 118.680 120.570 -0.020 0.000 3.174 214 I HA 0.973 5.135 4.170 -0.014 0.000 0.313 214 I C 0.122 176.238 176.117 -0.001 0.000 1.155 214 I CA -1.333 59.961 61.300 -0.009 0.000 0.977 214 I CB 1.786 39.762 38.000 -0.039 0.000 1.248 214 I HN 0.963 nan 8.210 nan 0.000 0.453 215 G N 0.013 108.793 108.800 -0.033 0.000 3.214 215 G HA2 0.890 4.841 3.960 -0.014 0.000 0.188 215 G HA3 0.890 4.841 3.960 -0.014 0.000 0.188 215 G C -0.511 174.274 174.900 -0.192 0.000 1.126 215 G CA -0.546 44.473 45.100 -0.135 0.000 0.796 215 G HN 1.355 nan 8.290 nan 0.000 0.631 216 G N -2.400 106.249 108.800 -0.252 0.000 2.398 216 G HA2 0.495 4.447 3.960 -0.014 0.000 0.251 216 G HA3 0.495 4.447 3.960 -0.014 0.000 0.251 216 G C -2.033 172.699 174.900 -0.279 0.000 1.277 216 G CA 0.286 45.242 45.100 -0.240 0.000 0.927 216 G HN 1.343 nan 8.290 nan 0.000 0.477 217 V N 0.766 120.535 119.914 -0.241 0.000 2.531 217 V HA 0.690 4.801 4.120 -0.014 0.000 0.301 217 V C 0.164 176.136 176.094 -0.202 0.000 1.034 217 V CA -0.447 61.728 62.300 -0.209 0.000 0.865 217 V CB 1.214 32.953 31.823 -0.141 0.000 0.995 217 V HN 1.523 nan 8.190 nan 0.000 0.424 218 V N 1.546 121.361 119.914 -0.165 0.000 2.628 218 V HA 0.792 4.904 4.120 -0.014 0.000 0.306 218 V C -0.532 175.501 176.094 -0.103 0.000 1.045 218 V CA -0.594 61.630 62.300 -0.126 0.000 0.905 218 V CB 1.829 33.627 31.823 -0.043 0.000 0.997 218 V HN 0.975 nan 8.190 nan 0.000 0.436 219 E N 2.221 122.306 120.200 -0.191 0.000 2.187 219 E HA 0.633 4.975 4.350 -0.014 0.000 0.268 219 E C -0.962 175.641 176.600 0.005 0.000 0.896 219 E CA -0.544 55.770 56.400 -0.143 0.000 0.766 219 E CB 2.046 31.563 29.700 -0.306 0.000 1.142 219 E HN 0.884 nan 8.360 nan 0.000 0.408 220 T N 3.008 117.596 114.554 0.056 0.000 2.807 220 T HA 0.446 4.788 4.350 -0.014 0.000 0.279 220 T C -0.883 173.888 174.700 0.117 0.000 0.993 220 T CA -0.535 61.623 62.100 0.096 0.000 0.970 220 T CB 1.316 70.225 68.868 0.068 0.000 0.950 220 T HN 0.240 nan 8.240 nan 0.000 0.441 221 V N 3.403 123.392 119.914 0.126 0.000 2.680 221 V HA 0.684 4.796 4.120 -0.014 0.000 0.309 221 V C -0.585 175.557 176.094 0.080 0.000 1.052 221 V CA -0.764 61.599 62.300 0.107 0.000 0.908 221 V CB 2.199 34.084 31.823 0.103 0.000 1.001 221 V HN 0.709 nan 8.190 nan 0.000 0.431 222 V N 2.456 122.413 119.914 0.071 0.000 2.577 222 V HA 0.837 4.948 4.120 -0.014 0.000 0.303 222 V C 0.440 176.554 176.094 0.034 0.000 1.042 222 V CA -0.289 62.044 62.300 0.054 0.000 0.872 222 V CB 1.629 33.490 31.823 0.065 0.000 0.998 222 V HN 0.998 nan 8.190 nan 0.000 0.423 223 G N 1.578 110.393 108.800 0.025 0.000 2.537 223 G HA2 0.603 4.554 3.960 -0.014 0.000 0.323 223 G HA3 0.603 4.554 3.960 -0.014 0.000 0.323 223 G C 0.703 175.611 174.900 0.013 0.000 1.207 223 G CA -0.234 44.875 45.100 0.015 0.000 0.976 223 G HN 1.785 nan 8.290 nan 0.000 0.487 224 G N -1.558 107.248 108.800 0.010 0.000 2.176 224 G HA2 -0.133 3.819 3.960 -0.014 0.000 0.252 224 G HA3 -0.133 3.819 3.960 -0.014 0.000 0.252 224 G C 0.267 175.179 174.900 0.020 0.000 1.024 224 G CA 0.210 45.317 45.100 0.011 0.000 0.755 224 G HN 1.236 nan 8.290 nan 0.000 0.507 225 V N 0.986 120.910 119.914 0.017 0.000 2.614 225 V HA 0.349 4.461 4.120 -0.014 0.000 0.291 225 V C -0.977 175.151 176.094 0.056 0.000 1.049 225 V CA -1.151 61.166 62.300 0.027 0.000 1.038 225 V CB 1.026 32.843 31.823 -0.010 0.000 0.980 225 V HN 0.196 nan 8.190 nan 0.000 0.481 226 P HA 0.164 nan 4.420 nan 0.000 0.269 226 P C -0.567 176.843 177.300 0.183 0.000 1.215 226 P CA -0.179 63.040 63.100 0.198 0.000 0.780 226 P CB 0.462 32.342 31.700 0.300 0.000 0.898 227 V N 2.161 122.222 119.914 0.245 0.000 2.546 227 V HA 0.469 4.581 4.120 -0.014 0.000 0.284 227 V C 1.296 177.522 176.094 0.220 0.000 1.050 227 V CA 1.012 63.416 62.300 0.173 0.000 0.981 227 V CB 0.174 32.073 31.823 0.126 0.000 0.990 227 V HN 0.980 nan 8.190 nan 0.000 0.474 228 G N 4.247 113.103 108.800 0.093 0.000 2.132 228 G HA2 -0.187 3.765 3.960 -0.014 0.000 0.228 228 G HA3 -0.187 3.765 3.960 -0.014 0.000 0.228 228 G C -0.215 174.665 174.900 -0.033 0.000 1.000 228 G CA -0.279 44.850 45.100 0.048 0.000 0.693 228 G HN 0.558 nan 8.290 nan 0.000 0.515 229 L N 0.630 121.847 121.223 -0.010 0.000 2.319 229 L HA 0.586 4.917 4.340 -0.014 0.000 0.280 229 L C 1.234 178.112 176.870 0.013 0.000 1.099 229 L CA 0.757 55.576 54.840 -0.035 0.000 0.828 229 L CB 1.058 43.132 42.059 0.026 0.000 1.150 229 L HN 1.158 nan 8.230 nan 0.000 0.442 230 G N 2.428 111.205 108.800 -0.037 0.000 2.655 230 G HA2 -0.022 3.930 3.960 -0.014 0.000 0.680 230 G HA3 -0.022 3.930 3.960 -0.014 0.000 0.680 230 G C -0.898 173.959 174.900 -0.071 0.000 1.302 230 G CA -0.255 44.827 45.100 -0.029 0.000 0.872 230 G HN 0.767 nan 8.290 nan 0.000 0.540 231 S N -1.644 113.998 115.700 -0.097 0.000 2.537 231 S HA 0.624 5.085 4.470 -0.014 0.000 0.271 231 S C 0.342 174.851 174.600 -0.152 0.000 1.148 231 S CA 0.407 58.494 58.200 -0.187 0.000 0.868 231 S CB 1.077 64.098 63.200 -0.299 0.000 1.115 231 S HN 1.928 nan 8.310 nan 0.000 0.461 232 Y N 2.487 122.767 120.300 -0.034 0.000 2.511 232 Y HA 0.268 4.812 4.550 -0.010 0.000 0.279 232 Y C 1.679 177.567 175.900 -0.019 0.000 1.157 232 Y CA 0.584 58.671 58.100 -0.022 0.000 1.300 232 Y CB -0.944 37.509 38.460 -0.010 0.000 1.052 232 Y HN 0.373 nan 8.280 nan 0.000 0.529 233 V N -1.475 118.163 119.914 -0.461 0.000 2.759 233 V HA -0.047 4.065 4.120 -0.014 0.000 0.256 233 V C 0.455 176.509 176.094 -0.067 0.000 1.080 233 V CA 1.225 63.390 62.300 -0.225 0.000 1.101 233 V CB -0.577 31.061 31.823 -0.307 0.000 0.698 233 V HN 0.438 nan 8.190 nan 0.000 0.477 234 Q N -0.330 119.415 119.800 -0.092 0.000 2.340 234 Q HA 0.302 4.634 4.340 -0.014 0.000 0.276 234 Q C 0.180 176.122 176.000 -0.097 0.000 1.048 234 Q CA -0.405 55.360 55.803 -0.063 0.000 0.832 234 Q CB 1.265 29.922 28.738 -0.136 0.000 1.373 234 Q HN 0.453 nan 8.270 nan 0.000 0.409 235 W N 3.302 124.587 121.300 -0.025 0.000 2.321 235 W HA -0.173 4.481 4.660 -0.010 0.000 0.306 235 W C 0.297 176.791 176.519 -0.042 0.000 1.217 235 W CA 2.153 59.481 57.345 -0.029 0.000 1.257 235 W CB -0.675 28.770 29.460 -0.025 0.000 1.145 235 W HN 0.801 nan 8.180 nan 0.000 0.509 236 D N 0.227 119.738 120.400 -1.481 0.000 2.352 236 D HA -0.065 4.567 4.640 -0.014 0.000 0.232 236 D C 1.658 177.607 176.300 -0.585 0.000 1.055 236 D CA 0.327 53.546 54.000 -1.301 0.000 0.891 236 D CB -0.740 39.058 40.800 -1.669 0.000 0.897 236 D HN 0.285 nan 8.370 nan 0.000 0.529 237 R N 0.020 120.280 120.500 -0.400 0.000 2.312 237 R HA 0.145 4.477 4.340 -0.014 0.000 0.205 237 R C 0.242 176.437 176.300 -0.175 0.000 0.904 237 R CA -0.223 55.723 56.100 -0.257 0.000 1.052 237 R CB 0.481 30.639 30.300 -0.237 0.000 1.014 237 R HN 0.075 nan 8.270 nan 0.000 0.503 238 K N 1.635 121.942 120.400 -0.154 0.000 2.412 238 K HA -0.025 4.287 4.320 -0.014 0.000 0.284 238 K C 0.868 177.385 176.600 -0.139 0.000 1.046 238 K CA -0.218 56.003 56.287 -0.111 0.000 0.999 238 K CB 0.937 33.386 32.500 -0.086 0.000 0.941 238 K HN -0.068 nan 8.250 nan 0.000 0.474 239 L N 4.366 125.531 121.223 -0.098 0.000 2.093 239 L HA -0.177 4.155 4.340 -0.014 0.000 0.208 239 L C 1.567 178.250 176.870 -0.311 0.000 1.085 239 L CA 1.911 56.709 54.840 -0.070 0.000 0.755 239 L CB -0.394 41.763 42.059 0.163 0.000 0.904 239 L HN 0.750 nan 8.230 nan 0.000 0.435 240 D N -0.149 119.749 120.400 -0.837 0.000 2.123 240 D HA -0.213 4.418 4.640 -0.014 0.000 0.196 240 D C 1.987 177.906 176.300 -0.634 0.000 0.992 240 D CA 1.504 54.694 54.000 -1.349 0.000 0.833 240 D CB -0.774 38.788 40.800 -2.062 0.000 0.954 240 D HN 0.379 nan 8.370 nan 0.000 0.455 241 A N 0.717 123.306 122.820 -0.385 0.000 1.898 241 A HA -0.140 4.172 4.320 -0.014 0.000 0.216 241 A C 2.349 179.910 177.584 -0.037 0.000 1.181 241 A CA 1.462 53.422 52.037 -0.129 0.000 0.620 241 A CB -0.571 18.406 19.000 -0.039 0.000 0.819 241 A HN 0.143 nan 8.150 nan 0.000 0.442 242 R N -0.594 119.863 120.500 -0.072 0.000 2.083 242 R HA -0.072 4.260 4.340 -0.014 0.000 0.237 242 R C 2.056 178.377 176.300 0.034 0.000 1.137 242 R CA 1.569 57.656 56.100 -0.022 0.000 0.951 242 R CB -0.548 29.729 30.300 -0.038 0.000 0.851 242 R HN 0.506 nan 8.270 nan 0.000 0.434 243 L N 0.089 121.348 121.223 0.059 0.000 2.083 243 L HA -0.177 4.155 4.340 -0.014 0.000 0.209 243 L C 2.667 179.647 176.870 0.183 0.000 1.083 243 L CA 1.143 56.073 54.840 0.149 0.000 0.752 243 L CB -0.567 41.651 42.059 0.265 0.000 0.899 243 L HN 0.282 nan 8.230 nan 0.000 0.433 244 A N -0.356 122.613 122.820 0.248 0.000 1.908 244 A HA -0.312 4.000 4.320 -0.014 0.000 0.218 244 A C 2.272 179.932 177.584 0.127 0.000 1.181 244 A CA 2.053 54.233 52.037 0.238 0.000 0.627 244 A CB -0.606 18.552 19.000 0.263 0.000 0.818 244 A HN 0.530 nan 8.150 nan 0.000 0.445 245 Q N -0.548 119.310 119.800 0.097 0.000 2.050 245 Q HA -0.115 4.217 4.340 -0.014 0.000 0.202 245 Q C 2.145 178.170 176.000 0.042 0.000 0.980 245 Q CA 1.736 57.580 55.803 0.069 0.000 0.840 245 Q CB -0.374 28.400 28.738 0.060 0.000 0.898 245 Q HN 0.579 nan 8.270 nan 0.000 0.424 246 A N -0.045 122.799 122.820 0.040 0.000 1.930 246 A HA -0.102 4.210 4.320 -0.014 0.000 0.217 246 A C 2.187 179.741 177.584 -0.049 0.000 1.175 246 A CA 1.393 53.438 52.037 0.012 0.000 0.627 246 A CB -0.570 18.451 19.000 0.035 0.000 0.815 246 A HN 0.315 nan 8.150 nan 0.000 0.443 247 V N -0.565 119.323 119.914 -0.044 0.000 2.307 247 V HA -0.186 3.925 4.120 -0.014 0.000 0.245 247 V C 2.467 178.468 176.094 -0.156 0.000 1.045 247 V CA 1.903 64.117 62.300 -0.143 0.000 1.024 247 V CB -0.565 31.224 31.823 -0.057 0.000 0.651 247 V HN 0.347 nan 8.190 nan 0.000 0.449 248 V N 1.075 120.990 119.914 0.001 0.000 2.913 248 V HA -0.139 3.972 4.120 -0.014 0.000 0.260 248 V C 2.457 178.567 176.094 0.028 0.000 1.098 248 V CA 1.787 64.128 62.300 0.067 0.000 1.121 248 V CB -0.477 31.402 31.823 0.094 0.000 0.714 248 V HN 0.759 nan 8.190 nan 0.000 0.487 249 S N -0.746 114.940 115.700 -0.024 0.000 2.562 249 S HA 0.159 4.621 4.470 -0.014 0.000 0.221 249 S C 0.693 175.259 174.600 -0.056 0.000 0.975 249 S CA -0.049 58.139 58.200 -0.019 0.000 0.918 249 S CB -0.521 62.672 63.200 -0.011 0.000 0.772 249 S HN 0.487 nan 8.310 nan 0.000 0.531 250 I N 3.287 123.758 120.570 -0.165 0.000 2.533 250 I HA 0.090 4.252 4.170 -0.014 0.000 0.284 250 I C -0.153 175.957 176.117 -0.011 0.000 1.109 250 I CA -0.543 60.614 61.300 -0.239 0.000 1.412 250 I CB 0.012 37.554 38.000 -0.763 0.000 1.396 250 I HN 0.099 nan 8.210 nan 0.000 0.543 251 N N 5.603 124.318 118.700 0.025 0.000 2.138 251 N HA 0.043 4.775 4.740 -0.014 0.000 0.271 251 N C 0.880 176.499 175.510 0.181 0.000 1.272 251 N CA 1.211 54.300 53.050 0.067 0.000 0.819 251 N CB 0.268 38.772 38.487 0.029 0.000 1.052 251 N HN 0.858 nan 8.380 nan 0.000 0.479 252 A N 0.379 123.261 122.820 0.103 0.000 3.383 252 A HA -0.249 4.063 4.320 -0.014 0.000 0.264 252 A C -0.028 177.610 177.584 0.091 0.000 1.154 252 A CA 0.534 52.611 52.037 0.067 0.000 1.179 252 A CB -2.395 16.614 19.000 0.015 0.000 1.133 252 A HN 0.451 nan 8.150 nan 0.000 0.933 253 F N 0.290 120.217 119.950 -0.040 0.000 2.412 253 F HA 0.527 5.046 4.527 -0.013 0.000 0.348 253 F C 1.429 177.214 175.800 -0.026 0.000 1.102 253 F CA 0.046 58.025 58.000 -0.035 0.000 1.196 253 F CB 1.119 40.102 39.000 -0.028 0.000 1.144 253 F HN 0.007 nan 8.300 nan 0.000 0.541 254 K N 2.188 122.611 120.400 0.040 0.000 2.478 254 K HA 0.436 4.747 4.320 -0.014 0.000 0.205 254 K C 0.180 176.803 176.600 0.039 0.000 1.033 254 K CA -0.025 56.279 56.287 0.029 0.000 1.091 254 K CB 0.901 33.384 32.500 -0.028 0.000 0.844 254 K HN 0.789 nan 8.250 nan 0.000 0.507 255 G N -0.065 108.784 108.800 0.082 0.000 2.355 255 G HA2 0.338 4.290 3.960 -0.014 0.000 0.296 255 G HA3 0.338 4.290 3.960 -0.014 0.000 0.296 255 G C -2.039 172.939 174.900 0.130 0.000 1.507 255 G CA -0.504 44.657 45.100 0.101 0.000 0.823 255 G HN -0.068 nan 8.290 nan 0.000 0.569 256 V N 0.115 120.117 119.914 0.146 0.000 3.012 256 V HA 0.932 5.043 4.120 -0.014 0.000 0.307 256 V C -1.141 174.967 176.094 0.023 0.000 1.166 256 V CA -0.142 62.186 62.300 0.047 0.000 0.974 256 V CB 1.955 33.797 31.823 0.032 0.000 1.040 256 V HN 1.386 nan 8.190 nan 0.000 0.428 257 E N 4.624 124.708 120.200 -0.192 0.000 2.390 257 E HA 0.585 4.927 4.350 -0.014 0.000 0.277 257 E C -2.149 174.202 176.600 -0.416 0.000 0.939 257 E CA -0.788 55.550 56.400 -0.102 0.000 0.769 257 E CB 2.192 31.994 29.700 0.169 0.000 1.251 257 E HN 0.405 nan 8.360 nan 0.000 0.450 258 F N 1.187 121.171 119.950 0.058 0.000 2.482 258 F HA 0.598 5.116 4.527 -0.014 0.000 0.331 258 F C 1.245 177.104 175.800 0.099 0.000 1.115 258 F CA 0.627 58.682 58.000 0.091 0.000 0.955 258 F CB 1.861 40.906 39.000 0.074 0.000 1.136 258 F HN 0.949 nan 8.300 nan 0.000 0.452 259 G N 2.709 111.659 108.800 0.250 0.000 2.591 259 G HA2 -0.332 3.619 3.960 -0.014 0.000 0.298 259 G HA3 -0.332 3.619 3.960 -0.014 0.000 0.298 259 G C 1.085 176.063 174.900 0.130 0.000 1.195 259 G CA 0.376 45.585 45.100 0.182 0.000 0.989 259 G HN 0.650 nan 8.290 nan 0.000 0.551 260 L N 2.113 123.406 121.223 0.117 0.000 2.127 260 L HA 0.147 4.479 4.340 -0.014 0.000 0.211 260 L C 2.635 179.570 176.870 0.109 0.000 1.089 260 L CA 1.942 56.842 54.840 0.100 0.000 0.757 260 L CB -1.335 40.780 42.059 0.093 0.000 0.899 260 L HN 1.946 nan 8.230 nan 0.000 0.434 261 G N -0.236 108.629 108.800 0.109 0.000 2.556 261 G HA2 -0.396 3.555 3.960 -0.014 0.000 0.283 261 G HA3 -0.396 3.555 3.960 -0.014 0.000 0.283 261 G C 0.430 175.350 174.900 0.034 0.000 1.177 261 G CA 0.521 45.673 45.100 0.086 0.000 0.978 261 G HN 0.154 nan 8.290 nan 0.000 0.554 262 F N 1.615 121.628 119.950 0.105 0.000 2.250 262 F HA 0.022 4.541 4.527 -0.014 0.000 0.301 262 F C 2.648 178.576 175.800 0.214 0.000 1.077 262 F CA 2.182 60.272 58.000 0.150 0.000 1.348 262 F CB -0.103 38.972 39.000 0.125 0.000 1.040 262 F HN 0.637 nan 8.300 nan 0.000 0.509 263 E N 0.391 120.742 120.200 0.252 0.000 2.265 263 E HA -0.208 4.134 4.350 -0.014 0.000 0.196 263 E C 2.229 178.983 176.600 0.258 0.000 0.996 263 E CA 0.819 57.336 56.400 0.194 0.000 0.832 263 E CB -0.110 29.637 29.700 0.079 0.000 0.756 263 E HN 0.357 nan 8.360 nan 0.000 0.491 264 A N 0.460 123.385 122.820 0.175 0.000 2.067 264 A HA -0.039 4.273 4.320 -0.014 0.000 0.219 264 A C 2.231 179.882 177.584 0.113 0.000 1.158 264 A CA 1.254 53.361 52.037 0.117 0.000 0.661 264 A CB -0.663 18.376 19.000 0.064 0.000 0.801 264 A HN 0.395 nan 8.150 nan 0.000 0.452 265 G N -2.833 106.058 108.800 0.153 0.000 2.848 265 G HA2 0.101 4.053 3.960 -0.014 0.000 0.208 265 G HA3 0.101 4.053 3.960 -0.014 0.000 0.208 265 G C 0.735 175.598 174.900 -0.061 0.000 1.152 265 G CA 0.481 45.600 45.100 0.033 0.000 0.789 265 G HN 0.550 nan 8.290 nan 0.000 0.531 266 Y N -0.133 120.198 120.300 0.052 0.000 2.584 266 Y HA 0.447 4.989 4.550 -0.014 0.000 0.254 266 Y C 1.281 177.203 175.900 0.037 0.000 1.177 266 Y CA -0.562 57.567 58.100 0.048 0.000 1.216 266 Y CB 0.498 38.991 38.460 0.056 0.000 1.172 266 Y HN -0.034 nan 8.280 nan 0.000 0.529 267 R N -0.347 120.241 120.500 0.146 0.000 2.905 267 R HA 0.510 4.842 4.340 -0.014 0.000 0.260 267 R C -0.652 175.683 176.300 0.058 0.000 1.086 267 R CA -1.220 54.940 56.100 0.099 0.000 0.978 267 R CB 1.877 32.235 30.300 0.097 0.000 1.215 267 R HN -0.058 nan 8.270 nan 0.000 0.480 268 K N -0.336 120.092 120.400 0.048 0.000 2.087 268 K HA 0.230 4.541 4.320 -0.014 0.000 0.255 268 K C 1.259 177.878 176.600 0.032 0.000 0.988 268 K CA -0.117 56.190 56.287 0.033 0.000 0.915 268 K CB 1.094 33.611 32.500 0.029 0.000 1.043 268 K HN 0.754 nan 8.250 nan 0.000 0.457 269 G N 0.699 109.513 108.800 0.024 0.000 2.574 269 G HA2 -0.346 3.606 3.960 -0.014 0.000 0.220 269 G HA3 -0.346 3.606 3.960 -0.014 0.000 0.220 269 G C 1.387 176.303 174.900 0.026 0.000 1.173 269 G CA 1.648 46.761 45.100 0.022 0.000 0.772 269 G HN 0.666 nan 8.290 nan 0.000 0.585 270 S N -0.143 115.572 115.700 0.025 0.000 2.474 270 S HA -0.061 4.401 4.470 -0.014 0.000 0.235 270 S C 1.992 176.612 174.600 0.032 0.000 0.997 270 S CA 1.402 59.618 58.200 0.027 0.000 0.949 270 S CB -0.146 63.069 63.200 0.024 0.000 0.766 270 S HN 0.611 nan 8.310 nan 0.000 0.517 271 Q N 0.350 120.172 119.800 0.036 0.000 2.392 271 Q HA 0.310 4.641 4.340 -0.014 0.000 0.203 271 Q C 0.044 176.071 176.000 0.045 0.000 0.917 271 Q CA 0.051 55.879 55.803 0.041 0.000 0.939 271 Q CB 0.424 29.189 28.738 0.045 0.000 1.063 271 Q HN 0.416 nan 8.270 nan 0.000 0.516 275 E N 1.123 121.354 120.200 0.053 0.000 2.436 275 E HA 0.189 4.530 4.350 -0.014 0.000 0.262 275 E C 0.277 176.924 176.600 0.079 0.000 1.063 275 E CA 0.159 56.595 56.400 0.060 0.000 0.944 275 E CB 1.321 31.054 29.700 0.055 0.000 0.950 275 E HN 0.353 nan 8.360 nan 0.000 0.444 276 I N 3.269 123.899 120.570 0.099 0.000 2.331 276 I HA 0.231 4.393 4.170 -0.014 0.000 0.292 276 I C -0.236 175.991 176.117 0.183 0.000 0.998 276 I CA -0.236 61.156 61.300 0.153 0.000 1.267 276 I CB 0.480 38.578 38.000 0.164 0.000 1.386 276 I HN 0.183 nan 8.210 nan 0.000 0.476 277 L N 5.285 126.629 121.223 0.201 0.000 2.333 277 L HA 0.599 4.930 4.340 -0.014 0.000 0.263 277 L C -1.290 175.703 176.870 0.205 0.000 1.014 277 L CA -0.719 54.226 54.840 0.175 0.000 0.820 277 L CB 2.384 44.498 42.059 0.092 0.000 1.352 277 L HN 0.596 nan 8.230 nan 0.000 0.421 278 W N 1.330 122.584 121.300 -0.077 0.000 3.032 278 W HA 0.660 5.311 4.660 -0.015 0.000 0.335 278 W C -1.040 175.378 176.519 -0.168 0.000 1.154 278 W CA -0.369 56.825 57.345 -0.252 0.000 1.204 278 W CB 2.070 31.252 29.460 -0.462 0.000 1.416 278 W HN 0.542 nan 8.180 nan 0.000 0.521 279 S N 2.850 117.798 115.700 -1.254 0.000 2.546 279 S HA 0.341 4.803 4.470 -0.014 0.000 0.274 279 S C 0.205 173.706 174.600 -1.831 0.000 1.121 279 S CA -0.747 56.771 58.200 -1.137 0.000 0.887 279 S CB 2.122 65.005 63.200 -0.529 0.000 1.094 279 S HN 0.658 nan 8.310 nan 0.000 0.474 280 K N 1.162 120.788 120.400 -1.290 0.000 2.147 280 K HA -0.053 4.259 4.320 -0.014 0.000 0.205 280 K C 1.128 177.449 176.600 -0.465 0.000 1.049 280 K CA 1.678 57.520 56.287 -0.742 0.000 0.936 280 K CB -0.354 32.038 32.500 -0.180 0.000 0.722 280 K HN 0.558 nan 8.250 nan 0.000 0.446 281 E N 1.129 121.088 120.200 -0.401 0.000 2.047 281 E HA -0.125 4.217 4.350 -0.014 0.000 0.191 281 E C 1.158 177.602 176.600 -0.260 0.000 0.987 281 E CA 1.568 57.814 56.400 -0.257 0.000 0.799 281 E CB -0.033 29.550 29.700 -0.194 0.000 0.752 281 E HN 0.404 nan 8.360 nan 0.000 0.449 282 D N -1.392 118.802 120.400 -0.344 0.000 2.449 282 D HA 0.232 4.864 4.640 -0.014 0.000 0.210 282 D C 0.939 177.060 176.300 -0.297 0.000 1.094 282 D CA 0.833 54.676 54.000 -0.261 0.000 0.846 282 D CB 0.825 41.504 40.800 -0.202 0.000 1.003 282 D HN 0.184 nan 8.370 nan 0.000 0.504 283 G N 0.588 109.049 108.800 -0.566 0.000 2.542 283 G HA2 -0.273 3.678 3.960 -0.014 0.000 0.235 283 G HA3 -0.273 3.678 3.960 -0.014 0.000 0.235 283 G C -0.685 173.987 174.900 -0.381 0.000 1.286 283 G CA -0.711 44.112 45.100 -0.462 0.000 0.904 283 G HN 0.138 nan 8.290 nan 0.000 0.577 284 Y N 0.642 121.021 120.300 0.132 0.000 2.397 284 Y HA 0.565 5.107 4.550 -0.014 0.000 0.335 284 Y C 1.351 177.282 175.900 0.051 0.000 1.213 284 Y CA 0.926 59.124 58.100 0.163 0.000 1.391 284 Y CB 1.535 40.118 38.460 0.206 0.000 1.293 284 Y HN 0.904 nan 8.280 nan 0.000 0.557 285 T N 1.933 116.603 114.554 0.194 0.000 2.598 285 T HA 0.634 4.975 4.350 -0.014 0.000 0.289 285 T C -1.316 173.455 174.700 0.119 0.000 1.056 285 T CA -0.949 61.217 62.100 0.111 0.000 1.088 285 T CB 1.114 70.001 68.868 0.033 0.000 1.519 285 T HN 0.486 nan 8.240 nan 0.000 0.488 286 R N 0.991 121.537 120.500 0.076 0.000 2.744 286 R HA 0.466 4.798 4.340 -0.014 0.000 0.279 286 R C 0.802 177.135 176.300 0.054 0.000 0.977 286 R CA -0.793 55.351 56.100 0.073 0.000 0.906 286 R CB 1.442 31.778 30.300 0.061 0.000 1.197 286 R HN 0.712 nan 8.270 nan 0.000 0.463 287 R N 0.340 120.872 120.500 0.054 0.000 2.075 287 R HA -0.052 4.280 4.340 -0.014 0.000 0.232 287 R C 0.371 176.694 176.300 0.038 0.000 1.126 287 R CA 1.879 58.005 56.100 0.043 0.000 0.963 287 R CB 0.256 30.582 30.300 0.044 0.000 0.858 287 R HN 0.772 nan 8.270 nan 0.000 0.435 288 T N -3.339 111.240 114.554 0.042 0.000 2.831 288 T HA 0.272 4.614 4.350 -0.014 0.000 0.287 288 T C -0.449 174.279 174.700 0.047 0.000 1.070 288 T CA -0.933 61.192 62.100 0.042 0.000 1.010 288 T CB 1.524 70.418 68.868 0.043 0.000 1.264 288 T HN -0.016 nan 8.240 nan 0.000 0.532 289 N N -0.186 118.545 118.700 0.051 0.000 2.610 289 N HA 0.263 4.994 4.740 -0.014 0.000 0.307 289 N C 0.394 175.949 175.510 0.075 0.000 1.813 289 N CA -0.458 52.627 53.050 0.059 0.000 0.901 289 N CB -0.321 38.198 38.487 0.053 0.000 1.354 289 N HN 0.487 nan 8.380 nan 0.000 0.491 290 N N -0.026 118.718 118.700 0.073 0.000 2.289 290 N HA -0.032 4.700 4.740 -0.014 0.000 0.184 290 N C 1.028 176.600 175.510 0.103 0.000 1.016 290 N CA 0.826 53.925 53.050 0.082 0.000 0.872 290 N CB 0.314 38.843 38.487 0.070 0.000 0.973 290 N HN 0.492 nan 8.380 nan 0.000 0.433 291 L N -0.306 120.981 121.223 0.107 0.000 2.591 291 L HA 0.198 4.529 4.340 -0.014 0.000 0.228 291 L C 0.926 177.923 176.870 0.212 0.000 1.133 291 L CA -0.066 54.858 54.840 0.141 0.000 0.880 291 L CB -0.310 41.819 42.059 0.116 0.000 1.033 291 L HN 0.077 nan 8.230 nan 0.000 0.450 292 G N 0.647 109.556 108.800 0.182 0.000 2.295 292 G HA2 -0.183 3.768 3.960 -0.014 0.000 0.287 292 G HA3 -0.183 3.768 3.960 -0.014 0.000 0.287 292 G C 0.944 175.963 174.900 0.198 0.000 1.055 292 G CA 0.407 45.639 45.100 0.221 0.000 0.922 292 G HN 0.681 nan 8.290 nan 0.000 0.503 293 G N -2.496 106.324 108.800 0.034 0.000 2.157 293 G HA2 -0.120 3.832 3.960 -0.014 0.000 0.248 293 G HA3 -0.120 3.832 3.960 -0.014 0.000 0.248 293 G C 0.157 174.729 174.900 -0.546 0.000 0.979 293 G CA 0.474 45.439 45.100 -0.225 0.000 0.650 293 G HN 1.390 nan 8.290 nan 0.000 0.529 294 F N 0.263 120.239 119.950 0.042 0.000 2.556 294 F HA 0.634 5.152 4.527 -0.015 0.000 0.314 294 F C 0.047 175.843 175.800 -0.006 0.000 1.106 294 F CA -0.805 57.194 58.000 -0.001 0.000 0.911 294 F CB 2.136 41.093 39.000 -0.071 0.000 1.190 294 F HN 0.007 nan 8.300 nan 0.000 0.448 295 E N 1.112 121.413 120.200 0.169 0.000 2.244 295 E HA 0.479 4.821 4.350 -0.014 0.000 0.260 295 E C 0.153 176.814 176.600 0.102 0.000 0.884 295 E CA -0.542 55.917 56.400 0.098 0.000 0.777 295 E CB 1.913 31.640 29.700 0.045 0.000 1.197 295 E HN 0.898 nan 8.360 nan 0.000 0.416 296 G N 2.786 111.627 108.800 0.069 0.000 2.225 296 G HA2 -0.123 3.828 3.960 -0.014 0.000 0.267 296 G HA3 -0.123 3.828 3.960 -0.014 0.000 0.267 296 G C 0.644 175.623 174.900 0.131 0.000 1.024 296 G CA 0.487 45.634 45.100 0.078 0.000 0.784 296 G HN 1.220 nan 8.290 nan 0.000 0.507 300 N N 1.073 119.690 118.700 -0.140 0.000 2.280 300 N HA 0.358 5.089 4.740 -0.014 0.000 0.192 300 N C 1.669 177.164 175.510 -0.025 0.000 1.109 300 N CA 0.627 53.648 53.050 -0.048 0.000 0.855 300 N CB 0.189 38.660 38.487 -0.027 0.000 0.974 300 N HN 1.702 nan 8.380 nan 0.000 0.482 301 G N -0.896 107.876 108.800 -0.047 0.000 2.234 301 G HA2 -0.272 3.680 3.960 -0.014 0.000 0.235 301 G HA3 -0.272 3.680 3.960 -0.014 0.000 0.235 301 G C 0.029 174.919 174.900 -0.016 0.000 0.997 301 G CA 0.016 45.111 45.100 -0.008 0.000 0.623 301 G HN 0.364 nan 8.290 nan 0.000 0.514 302 Q N 0.991 120.774 119.800 -0.029 0.000 2.500 302 Q HA 0.400 4.731 4.340 -0.014 0.000 0.215 302 Q C -2.305 173.676 176.000 -0.032 0.000 1.062 302 Q CA -1.280 54.514 55.803 -0.016 0.000 0.996 302 Q CB -0.161 28.576 28.738 -0.002 0.000 1.239 302 Q HN 0.257 nan 8.270 nan 0.000 0.578 303 P HA 0.124 nan 4.420 nan 0.000 0.271 303 P C -0.400 176.902 177.300 0.003 0.000 1.216 303 P CA 0.169 63.272 63.100 0.005 0.000 0.776 303 P CB 0.364 32.081 31.700 0.027 0.000 0.881 304 I N 2.735 123.309 120.570 0.007 0.000 2.471 304 I HA 0.092 4.254 4.170 -0.014 0.000 0.286 304 I C -0.146 176.061 176.117 0.151 0.000 1.079 304 I CA 0.091 61.431 61.300 0.065 0.000 1.398 304 I CB 0.554 38.623 38.000 0.116 0.000 1.403 304 I HN -0.006 nan 8.210 nan 0.000 0.530 305 V N 7.753 127.796 119.914 0.215 0.000 2.409 305 V HA 0.413 4.525 4.120 -0.014 0.000 0.290 305 V C -0.366 175.823 176.094 0.158 0.000 1.017 305 V CA -0.632 61.768 62.300 0.168 0.000 0.841 305 V CB 1.847 33.755 31.823 0.142 0.000 1.003 305 V HN 0.474 nan 8.190 nan 0.000 0.426 306 V N 6.622 126.572 119.914 0.061 0.000 2.789 306 V HA 0.744 4.856 4.120 -0.014 0.000 0.311 306 V C -0.657 175.367 176.094 -0.117 0.000 1.073 306 V CA -0.536 61.674 62.300 -0.150 0.000 0.921 306 V CB 2.346 34.028 31.823 -0.234 0.000 1.009 306 V HN 0.932 nan 8.190 nan 0.000 0.426 307 R N 3.589 123.984 120.500 -0.175 0.000 2.807 307 R HA 0.805 5.137 4.340 -0.014 0.000 0.276 307 R C -0.425 175.849 176.300 -0.044 0.000 0.979 307 R CA -0.529 55.524 56.100 -0.079 0.000 0.928 307 R CB 2.329 32.594 30.300 -0.059 0.000 1.191 307 R HN 0.942 nan 8.270 nan 0.000 0.471 308 G N 0.622 109.453 108.800 0.051 0.000 2.591 308 G HA2 0.504 4.455 3.960 -0.014 0.000 0.306 308 G HA3 0.504 4.455 3.960 -0.014 0.000 0.306 308 G C -1.329 173.524 174.900 -0.078 0.000 1.334 308 G CA -0.454 44.752 45.100 0.176 0.000 0.981 308 G HN 0.367 nan 8.290 nan 0.000 0.491 312 P HA 0.150 nan 4.420 nan 0.000 0.269 312 P C -0.160 177.131 177.300 -0.014 0.000 1.209 312 P CA -0.177 62.904 63.100 -0.033 0.000 0.776 312 P CB 0.287 31.981 31.700 -0.010 0.000 0.876 313 I N 4.351 124.925 120.570 0.006 0.000 2.845 313 I HA -0.105 4.056 4.170 -0.014 0.000 0.296 313 I C -1.115 175.036 176.117 0.057 0.000 1.216 313 I CA -0.728 60.594 61.300 0.036 0.000 1.438 313 I CB 0.377 38.412 38.000 0.059 0.000 1.342 313 I HN 0.388 nan 8.210 nan 0.000 0.577 314 P HA -0.051 nan 4.420 nan 0.000 0.218 314 P C 0.268 177.639 177.300 0.118 0.000 1.152 314 P CA 0.837 63.995 63.100 0.097 0.000 0.826 314 P CB 0.034 31.809 31.700 0.125 0.000 0.790 315 T N 2.271 116.910 114.554 0.142 0.000 2.761 315 T HA 0.156 4.498 4.350 -0.014 0.000 0.287 315 T C 0.249 175.023 174.700 0.123 0.000 0.931 315 T CA 0.427 62.595 62.100 0.114 0.000 1.164 315 T CB -0.487 68.441 68.868 0.099 0.000 0.876 315 T HN -0.091 nan 8.240 nan 0.000 0.534 316 L N 3.675 124.960 121.223 0.103 0.000 2.307 316 L HA 0.364 4.695 4.340 -0.014 0.000 0.284 316 L C 0.643 177.604 176.870 0.151 0.000 1.023 316 L CA -1.009 53.913 54.840 0.136 0.000 0.810 316 L CB 1.201 43.318 42.059 0.096 0.000 1.231 316 L HN 0.619 nan 8.230 nan 0.000 0.423 317 Y N 0.948 121.264 120.300 0.026 0.000 2.497 317 Y HA -0.090 4.451 4.550 -0.014 0.000 0.292 317 Y C 1.527 177.439 175.900 0.020 0.000 1.137 317 Y CA 0.859 58.973 58.100 0.024 0.000 1.285 317 Y CB 0.090 38.560 38.460 0.018 0.000 0.991 317 Y HN 0.425 nan 8.280 nan 0.000 0.556 318 K N 1.473 121.967 120.400 0.155 0.000 2.291 318 K HA 0.168 4.480 4.320 -0.014 0.000 0.242 318 K C -2.485 174.154 176.600 0.064 0.000 1.098 318 K CA -1.746 54.593 56.287 0.087 0.000 1.036 318 K CB 0.557 33.103 32.500 0.076 0.000 1.655 318 K HN -0.008 nan 8.250 nan 0.000 0.432 319 P HA -0.174 nan 4.420 nan 0.000 0.229 319 P C -0.086 177.240 177.300 0.044 0.000 0.941 319 P CA 0.718 63.841 63.100 0.039 0.000 1.063 319 P CB 0.178 31.894 31.700 0.028 0.000 0.648 323 V N 2.343 122.343 119.914 0.143 0.000 2.841 323 V HA 0.468 4.580 4.120 -0.014 0.000 0.310 323 V C -1.122 175.080 176.094 0.180 0.000 1.090 323 V CA -0.826 61.573 62.300 0.164 0.000 0.930 323 V CB 1.859 33.772 31.823 0.150 0.000 1.014 323 V HN 0.860 nan 8.190 nan 0.000 0.425 324 D N 3.419 123.931 120.400 0.187 0.000 2.339 324 D HA 0.173 4.805 4.640 -0.014 0.000 0.256 324 D C 1.278 177.581 176.300 0.006 0.000 1.214 324 D CA -0.233 53.844 54.000 0.129 0.000 0.877 324 D CB 1.344 42.193 40.800 0.081 0.000 1.111 324 D HN 0.640 nan 8.370 nan 0.000 0.478 325 I N 0.893 121.428 120.570 -0.060 0.000 2.756 325 I HA -0.105 4.057 4.170 -0.014 0.000 0.262 325 I C 1.196 177.188 176.117 -0.209 0.000 1.225 325 I CA 0.805 62.057 61.300 -0.080 0.000 1.472 325 I CB -0.002 37.974 38.000 -0.040 0.000 1.094 325 I HN 0.238 nan 8.210 nan 0.000 0.454 326 E N 1.113 121.196 120.200 -0.196 0.000 2.276 326 E HA -0.063 4.278 4.350 -0.014 0.000 0.193 326 E C 1.964 178.430 176.600 -0.223 0.000 0.983 326 E CA 1.372 57.650 56.400 -0.202 0.000 0.861 326 E CB 0.221 29.837 29.700 -0.139 0.000 0.817 326 E HN 0.719 nan 8.360 nan 0.000 0.485 327 T N -3.838 110.621 114.554 -0.159 0.000 2.990 327 T HA 0.069 4.411 4.350 -0.014 0.000 0.250 327 T C 0.385 175.078 174.700 -0.012 0.000 1.041 327 T CA 0.205 62.259 62.100 -0.076 0.000 1.010 327 T CB -0.079 68.802 68.868 0.022 0.000 1.003 327 T HN 0.249 nan 8.240 nan 0.000 0.499 328 H N 0.607 119.703 119.070 0.042 0.000 3.109 328 H HA -0.093 4.455 4.556 -0.014 0.000 0.245 328 H C -0.550 174.817 175.328 0.065 0.000 1.187 328 H CA 0.619 56.695 56.048 0.047 0.000 1.136 328 H CB -1.040 28.743 29.762 0.035 0.000 1.243 328 H HN 0.408 nan 8.280 nan 0.000 0.328 329 E N 1.431 121.742 120.200 0.184 0.000 2.231 329 E HA 0.219 4.560 4.350 -0.014 0.000 0.277 329 E C -2.139 174.576 176.600 0.192 0.000 0.999 329 E CA -1.909 54.593 56.400 0.169 0.000 0.827 329 E CB 1.012 30.813 29.700 0.168 0.000 1.101 329 E HN 0.147 nan 8.360 nan 0.000 0.393 330 P HA 0.159 nan 4.420 nan 0.000 0.270 330 P C -0.991 176.433 177.300 0.207 0.000 1.223 330 P CA 0.176 63.364 63.100 0.146 0.000 0.785 330 P CB 0.529 32.278 31.700 0.082 0.000 0.923 331 Y N -1.118 119.172 120.300 -0.018 0.000 2.741 331 Y HA 0.262 4.804 4.550 -0.014 0.000 0.339 331 Y C -0.121 175.728 175.900 -0.086 0.000 1.226 331 Y CA -0.936 57.112 58.100 -0.087 0.000 1.072 331 Y CB 1.555 39.900 38.460 -0.191 0.000 1.331 331 Y HN 0.162 nan 8.280 nan 0.000 0.453 332 K N 1.578 122.016 120.400 0.063 0.000 2.138 332 K HA 0.663 4.974 4.320 -0.014 0.000 0.251 332 K C -0.433 176.223 176.600 0.094 0.000 1.015 332 K CA -0.111 56.206 56.287 0.051 0.000 0.917 332 K CB 0.674 33.168 32.500 -0.011 0.000 1.021 332 K HN 0.612 nan 8.250 nan 0.000 0.485 333 A N 1.111 123.975 122.820 0.072 0.000 2.366 333 A HA 0.088 4.400 4.320 -0.014 0.000 0.249 333 A C 0.299 177.926 177.584 0.071 0.000 1.084 333 A CA -0.104 51.982 52.037 0.082 0.000 0.794 333 A CB 0.454 19.496 19.000 0.071 0.000 1.034 333 A HN 0.678 nan 8.150 nan 0.000 0.491 334 T N 0.123 114.733 114.554 0.094 0.000 2.900 334 T HA 0.364 4.705 4.350 -0.014 0.000 0.307 334 T C -0.224 174.479 174.700 0.004 0.000 1.065 334 T CA -0.134 62.010 62.100 0.073 0.000 1.105 334 T CB -0.089 68.828 68.868 0.081 0.000 0.979 334 T HN 0.606 nan 8.240 nan 0.000 0.544 335 V N 6.119 126.013 119.914 -0.033 0.000 2.311 335 V HA 0.406 4.518 4.120 -0.014 0.000 0.275 335 V C 0.149 176.161 176.094 -0.137 0.000 1.022 335 V CA -0.749 61.474 62.300 -0.128 0.000 0.830 335 V CB 1.018 32.721 31.823 -0.200 0.000 1.012 335 V HN 0.826 nan 8.190 nan 0.000 0.452 336 E N 2.936 123.068 120.200 -0.113 0.000 2.250 336 E HA 0.409 4.751 4.350 -0.014 0.000 0.269 336 E C 0.068 176.619 176.600 -0.083 0.000 1.018 336 E CA -0.949 55.416 56.400 -0.059 0.000 0.873 336 E CB 1.622 31.313 29.700 -0.014 0.000 1.134 336 E HN 0.526 nan 8.360 nan 0.000 0.403 337 R N 0.529 121.033 120.500 0.005 0.000 2.640 337 R HA 0.131 4.462 4.340 -0.014 0.000 0.270 337 R C -0.471 175.899 176.300 0.116 0.000 1.024 337 R CA 0.739 56.878 56.100 0.065 0.000 1.085 337 R CB 0.314 30.693 30.300 0.131 0.000 0.963 337 R HN 0.483 nan 8.270 nan 0.000 0.426 338 S N 1.479 117.308 115.700 0.216 0.000 2.671 338 S HA 0.309 4.771 4.470 -0.014 0.000 0.270 338 S C -1.930 172.819 174.600 0.248 0.000 1.166 338 S CA -0.971 57.361 58.200 0.219 0.000 0.868 338 S CB 1.358 64.678 63.200 0.201 0.000 1.190 338 S HN 0.694 nan 8.310 nan 0.000 0.494 339 D N 0.634 121.124 120.400 0.151 0.000 2.531 339 D HA 0.439 5.070 4.640 -0.014 0.000 0.244 339 D C -1.853 174.459 176.300 0.021 0.000 1.090 339 D CA -1.274 52.756 54.000 0.049 0.000 0.989 339 D CB 0.988 41.802 40.800 0.024 0.000 1.433 339 D HN 0.184 nan 8.370 nan 0.000 0.492 340 P HA -0.069 nan 4.420 nan 0.000 0.220 340 P C 0.390 177.688 177.300 -0.003 0.000 1.148 340 P CA 1.241 64.317 63.100 -0.041 0.000 0.803 340 P CB 0.695 32.342 31.700 -0.089 0.000 0.782 341 T N -2.530 112.034 114.554 0.018 0.000 2.827 341 T HA 0.582 4.924 4.350 -0.014 0.000 0.328 341 T C -1.600 173.137 174.700 0.061 0.000 1.598 341 T CA -0.042 62.094 62.100 0.060 0.000 1.043 341 T CB 0.881 69.845 68.868 0.161 0.000 1.447 341 T HN -0.104 nan 8.240 nan 0.000 0.491 342 A N 2.941 125.786 122.820 0.041 0.000 2.585 342 A HA 0.464 4.775 4.320 -0.014 0.000 0.281 342 A C 1.168 178.755 177.584 0.006 0.000 0.945 342 A CA -0.168 51.892 52.037 0.039 0.000 1.031 342 A CB -0.153 18.870 19.000 0.038 0.000 1.221 342 A HN 0.707 nan 8.150 nan 0.000 0.496 343 L N 0.770 121.957 121.223 -0.059 0.000 1.994 343 L HA 0.030 4.362 4.340 -0.014 0.000 0.208 343 L C -0.863 175.930 176.870 -0.128 0.000 1.071 343 L CA 2.661 57.367 54.840 -0.223 0.000 0.745 343 L CB -0.818 40.831 42.059 -0.684 0.000 0.892 343 L HN 0.210 nan 8.230 nan 0.000 0.431 344 P HA -0.183 nan 4.420 nan 0.000 0.216 344 P C 1.536 178.864 177.300 0.046 0.000 1.153 344 P CA 2.090 65.215 63.100 0.041 0.000 0.858 344 P CB -0.212 31.569 31.700 0.136 0.000 0.789 345 A N -0.073 122.778 122.820 0.050 0.000 1.933 345 A HA -0.145 4.167 4.320 -0.014 0.000 0.218 345 A C 2.328 179.944 177.584 0.054 0.000 1.175 345 A CA 2.161 54.227 52.037 0.048 0.000 0.628 345 A CB -1.633 17.393 19.000 0.044 0.000 0.814 345 A HN 0.201 nan 8.150 nan 0.000 0.444 346 A N -0.145 122.717 122.820 0.069 0.000 1.933 346 A HA 0.285 4.597 4.320 -0.014 0.000 0.218 346 A C 1.756 179.436 177.584 0.159 0.000 1.175 346 A CA 1.337 53.465 52.037 0.152 0.000 0.628 346 A CB -1.397 17.732 19.000 0.214 0.000 0.814 346 A HN 0.826 nan 8.150 nan 0.000 0.444 352 A N 1.351 124.160 122.820 -0.017 0.000 1.902 352 A HA -0.039 4.273 4.320 -0.014 0.000 0.217 352 A C 2.194 179.753 177.584 -0.041 0.000 1.181 352 A CA 1.765 53.782 52.037 -0.033 0.000 0.623 352 A CB -0.630 18.343 19.000 -0.045 0.000 0.818 352 A HN 0.165 nan 8.150 nan 0.000 0.443 353 V N -0.445 119.441 119.914 -0.047 0.000 2.358 353 V HA -0.207 3.905 4.120 -0.014 0.000 0.246 353 V C 2.567 178.661 176.094 0.000 0.000 1.047 353 V CA 1.875 64.154 62.300 -0.035 0.000 1.035 353 V CB -0.663 31.118 31.823 -0.069 0.000 0.658 353 V HN 0.369 nan 8.190 nan 0.000 0.452 354 V N 0.331 120.251 119.914 0.009 0.000 2.295 354 V HA -0.247 3.865 4.120 -0.014 0.000 0.246 354 V C 2.746 178.873 176.094 0.055 0.000 1.049 354 V CA 2.010 64.341 62.300 0.051 0.000 1.024 354 V CB -1.145 30.715 31.823 0.063 0.000 0.648 354 V HN 0.553 nan 8.190 nan 0.000 0.447 355 A N -0.301 122.539 122.820 0.034 0.000 1.948 355 A HA -0.270 4.041 4.320 -0.014 0.000 0.220 355 A C 2.383 179.981 177.584 0.023 0.000 1.177 355 A CA 2.722 54.777 52.037 0.030 0.000 0.636 355 A CB -1.009 17.997 19.000 0.011 0.000 0.815 355 A HN 0.530 nan 8.150 nan 0.000 0.449 356 T N -0.523 114.033 114.554 0.003 0.000 2.701 356 T HA -0.113 4.229 4.350 -0.014 0.000 0.263 356 T C 1.882 176.613 174.700 0.051 0.000 1.040 356 T CA 1.562 63.656 62.100 -0.010 0.000 1.147 356 T CB -0.507 68.320 68.868 -0.069 0.000 0.865 356 T HN 0.147 nan 8.240 nan 0.000 0.426 357 V N 1.817 121.773 119.914 0.071 0.000 2.392 357 V HA -0.122 3.990 4.120 -0.014 0.000 0.249 357 V C 2.534 178.676 176.094 0.080 0.000 1.059 357 V CA 1.187 63.538 62.300 0.084 0.000 1.051 357 V CB -0.618 31.257 31.823 0.086 0.000 0.658 357 V HN 0.371 nan 8.190 nan 0.000 0.455 358 L N 0.017 121.291 121.223 0.085 0.000 1.994 358 L HA -0.147 4.184 4.340 -0.014 0.000 0.208 358 L C 2.713 179.629 176.870 0.075 0.000 1.071 358 L CA 2.589 57.483 54.840 0.090 0.000 0.745 358 L CB -1.580 40.534 42.059 0.092 0.000 0.892 358 L HN 0.382 nan 8.230 nan 0.000 0.431 359 A N -0.799 122.057 122.820 0.061 0.000 1.908 359 A HA -0.275 4.037 4.320 -0.014 0.000 0.218 359 A C 2.126 179.746 177.584 0.060 0.000 1.181 359 A CA 1.748 53.818 52.037 0.055 0.000 0.627 359 A CB -0.495 18.526 19.000 0.035 0.000 0.818 359 A HN 0.575 nan 8.150 nan 0.000 0.445 360 Q N -1.208 118.629 119.800 0.062 0.000 2.096 360 Q HA -0.242 4.090 4.340 -0.014 0.000 0.204 360 Q C 2.134 178.155 176.000 0.035 0.000 0.982 360 Q CA 1.714 57.551 55.803 0.057 0.000 0.850 360 Q CB -0.165 28.616 28.738 0.071 0.000 0.901 360 Q HN 0.733 nan 8.270 nan 0.000 0.422 361 E N 0.885 121.107 120.200 0.037 0.000 2.072 361 E HA -0.135 4.206 4.350 -0.014 0.000 0.191 361 E C 1.677 178.282 176.600 0.008 0.000 0.985 361 E CA 0.958 57.364 56.400 0.010 0.000 0.801 361 E CB -0.125 29.591 29.700 0.028 0.000 0.750 361 E HN 0.318 nan 8.360 nan 0.000 0.452 362 I N 0.097 120.714 120.570 0.078 0.000 2.208 362 I HA -0.279 3.883 4.170 -0.014 0.000 0.245 362 I C 2.113 178.339 176.117 0.182 0.000 1.097 362 I CA 0.939 62.352 61.300 0.188 0.000 1.363 362 I CB -0.189 37.931 38.000 0.200 0.000 1.051 362 I HN 0.152 nan 8.210 nan 0.000 0.413 363 L N 0.098 121.379 121.223 0.097 0.000 2.217 363 L HA -0.175 4.157 4.340 -0.014 0.000 0.211 363 L C 2.535 179.420 176.870 0.025 0.000 1.107 363 L CA 1.152 56.036 54.840 0.073 0.000 0.783 363 L CB -0.498 41.590 42.059 0.050 0.000 0.919 363 L HN 0.337 nan 8.230 nan 0.000 0.442 364 E N 0.840 121.029 120.200 -0.018 0.000 2.122 364 E HA -0.232 4.109 4.350 -0.014 0.000 0.190 364 E C 2.192 178.705 176.600 -0.145 0.000 0.977 364 E CA 0.756 57.114 56.400 -0.069 0.000 0.820 364 E CB 0.197 29.852 29.700 -0.076 0.000 0.770 364 E HN 0.324 nan 8.360 nan 0.000 0.462 365 K N -0.632 119.623 120.400 -0.241 0.000 2.103 365 K HA -0.022 4.289 4.320 -0.014 0.000 0.204 365 K C -0.162 176.086 176.600 -0.588 0.000 1.052 365 K CA 0.657 56.630 56.287 -0.524 0.000 0.945 365 K CB 0.078 32.059 32.500 -0.864 0.000 0.722 365 K HN -0.031 nan 8.250 nan 0.000 0.443 366 F N 0.761 120.664 119.950 -0.079 0.000 2.507 366 F HA 0.296 4.815 4.527 -0.013 0.000 0.327 366 F C 0.246 176.021 175.800 -0.042 0.000 1.068 366 F CA -1.320 56.641 58.000 -0.065 0.000 0.965 366 F CB 1.733 40.697 39.000 -0.060 0.000 1.192 366 F HN -0.255 nan 8.300 nan 0.000 0.476 367 S N 0.973 116.774 115.700 0.167 0.000 2.575 367 S HA 0.168 4.630 4.470 -0.014 0.000 0.295 367 S C 0.319 174.971 174.600 0.087 0.000 1.267 367 S CA 0.107 58.359 58.200 0.087 0.000 1.074 367 S CB -0.040 63.200 63.200 0.067 0.000 0.829 367 S HN 0.714 nan 8.310 nan 0.000 0.497 368 S N 0.647 116.381 115.700 0.056 0.000 2.924 368 S HA 0.188 4.649 4.470 -0.014 0.000 0.244 368 S C -0.107 174.508 174.600 0.025 0.000 0.842 368 S CA -0.665 57.563 58.200 0.046 0.000 1.086 368 S CB 0.176 63.417 63.200 0.068 0.000 1.295 368 S HN 0.461 nan 8.310 nan 0.000 0.500 369 D N 3.040 123.450 120.400 0.017 0.000 2.219 369 D HA 0.046 4.677 4.640 -0.014 0.000 0.205 369 D C 0.601 176.903 176.300 0.004 0.000 0.970 369 D CA 1.355 55.360 54.000 0.008 0.000 0.851 369 D CB 0.016 40.819 40.800 0.005 0.000 0.943 369 D HN 0.868 nan 8.370 nan 0.000 0.488 370 N N -1.586 117.117 118.700 0.005 0.000 2.525 370 N HA 0.170 4.901 4.740 -0.014 0.000 0.270 370 N C 0.135 175.644 175.510 -0.002 0.000 1.321 370 N CA -0.738 52.312 53.050 -0.001 0.000 0.797 370 N CB 1.253 39.738 38.487 -0.003 0.000 1.529 370 N HN -0.222 nan 8.380 nan 0.000 0.491 371 L N 0.207 121.426 121.223 -0.007 0.000 2.056 371 L HA 0.089 4.421 4.340 -0.014 0.000 0.207 371 L C 2.136 178.997 176.870 -0.015 0.000 1.078 371 L CA 1.825 56.658 54.840 -0.012 0.000 0.749 371 L CB -0.802 41.249 42.059 -0.014 0.000 0.901 371 L HN 0.910 nan 8.230 nan 0.000 0.433 372 E N -0.248 119.946 120.200 -0.011 0.000 2.033 372 E HA -0.316 4.026 4.350 -0.014 0.000 0.199 372 E C 2.001 178.595 176.600 -0.011 0.000 1.011 372 E CA 1.921 58.314 56.400 -0.011 0.000 0.815 372 E CB -0.212 29.484 29.700 -0.006 0.000 0.755 372 E HN 0.777 nan 8.360 nan 0.000 0.451 373 E N 0.398 120.596 120.200 -0.004 0.000 2.106 373 E HA -0.218 4.124 4.350 -0.014 0.000 0.192 373 E C 2.312 178.910 176.600 -0.004 0.000 0.984 373 E CA 0.976 57.378 56.400 0.002 0.000 0.806 373 E CB -0.392 29.316 29.700 0.012 0.000 0.750 373 E HN 0.270 nan 8.360 nan 0.000 0.458 374 L N 1.546 122.764 121.223 -0.009 0.000 2.017 374 L HA -0.135 4.196 4.340 -0.014 0.000 0.208 374 L C 2.133 178.944 176.870 -0.099 0.000 1.073 374 L CA 1.963 56.784 54.840 -0.031 0.000 0.745 374 L CB -0.385 41.665 42.059 -0.016 0.000 0.894 374 L HN -0.049 nan 8.230 nan 0.000 0.432 375 K N -0.488 119.868 120.400 -0.073 0.000 2.063 375 K HA -0.199 4.113 4.320 -0.014 0.000 0.208 375 K C 2.014 178.566 176.600 -0.080 0.000 1.048 375 K CA 1.896 58.134 56.287 -0.083 0.000 0.928 375 K CB -0.178 32.292 32.500 -0.050 0.000 0.713 375 K HN 0.453 nan 8.250 nan 0.000 0.442 376 E N 0.362 120.533 120.200 -0.049 0.000 2.051 376 E HA -0.203 4.139 4.350 -0.014 0.000 0.192 376 E C 2.060 178.638 176.600 -0.036 0.000 0.991 376 E CA 1.189 57.571 56.400 -0.029 0.000 0.799 376 E CB -0.133 29.563 29.700 -0.007 0.000 0.748 376 E HN 0.347 nan 8.360 nan 0.000 0.449 377 A N 0.711 123.504 122.820 -0.045 0.000 1.908 377 A HA -0.182 4.130 4.320 -0.014 0.000 0.218 377 A C 2.468 179.942 177.584 -0.183 0.000 1.181 377 A CA 1.420 53.442 52.037 -0.026 0.000 0.627 377 A CB -0.669 18.373 19.000 0.069 0.000 0.818 377 A HN 0.142 nan 8.150 nan 0.000 0.445 378 V N -0.391 119.271 119.914 -0.419 0.000 2.358 378 V HA -0.187 3.925 4.120 -0.014 0.000 0.246 378 V C 3.031 179.025 176.094 -0.166 0.000 1.047 378 V CA 1.767 63.739 62.300 -0.547 0.000 1.035 378 V CB -1.187 30.298 31.823 -0.563 0.000 0.658 378 V HN 0.622 nan 8.190 nan 0.000 0.452 379 A N 0.021 122.783 122.820 -0.096 0.000 1.877 379 A HA -0.276 4.036 4.320 -0.014 0.000 0.216 379 A C 2.337 179.935 177.584 0.025 0.000 1.186 379 A CA 2.276 54.298 52.037 -0.026 0.000 0.620 379 A CB -0.505 18.483 19.000 -0.021 0.000 0.822 379 A HN 0.519 nan 8.150 nan 0.000 0.443 380 K N -1.260 119.167 120.400 0.044 0.000 2.032 380 K HA -0.273 4.038 4.320 -0.014 0.000 0.209 380 K C 2.044 178.741 176.600 0.162 0.000 1.048 380 K CA 1.955 58.300 56.287 0.097 0.000 0.927 380 K CB -0.348 32.211 32.500 0.098 0.000 0.712 380 K HN 0.671 nan 8.250 nan 0.000 0.441 381 H N 0.304 119.438 119.070 0.107 0.000 2.387 381 H HA -0.005 4.544 4.556 -0.012 0.000 0.299 381 H C 1.848 177.288 175.328 0.188 0.000 1.090 381 H CA 1.838 58.005 56.048 0.198 0.000 1.332 381 H CB 0.208 30.163 29.762 0.321 0.000 1.386 381 H HN 0.153 nan 8.280 nan 0.000 0.516 382 R N -0.401 120.139 120.500 0.066 0.000 2.115 382 R HA -0.083 4.249 4.340 -0.014 0.000 0.230 382 R C 1.818 178.123 176.300 0.009 0.000 1.111 382 R CA 1.375 57.482 56.100 0.012 0.000 0.976 382 R CB -0.093 30.227 30.300 0.034 0.000 0.870 382 R HN 0.456 nan 8.270 nan 0.000 0.445 383 D N -0.264 120.160 120.400 0.040 0.000 2.117 383 D HA -0.202 4.429 4.640 -0.014 0.000 0.198 383 D C 1.670 178.004 176.300 0.057 0.000 0.982 383 D CA 0.900 54.928 54.000 0.047 0.000 0.828 383 D CB -0.022 40.816 40.800 0.062 0.000 0.967 383 D HN 0.183 nan 8.370 nan 0.000 0.464 384 Y N 0.714 121.008 120.300 -0.011 0.000 2.128 384 Y HA -0.227 4.317 4.550 -0.011 0.000 0.284 384 Y C 2.364 178.282 175.900 0.030 0.000 1.154 384 Y CA 2.201 60.311 58.100 0.016 0.000 1.149 384 Y CB -0.679 37.787 38.460 0.009 0.000 0.976 384 Y HN -0.044 nan 8.280 nan 0.000 0.505 385 T N 0.287 114.846 114.554 0.009 0.000 2.684 385 T HA -0.262 4.080 4.350 -0.014 0.000 0.267 385 T C 1.775 176.518 174.700 0.073 0.000 1.036 385 T CA 1.983 64.082 62.100 -0.002 0.000 1.148 385 T CB -0.367 68.450 68.868 -0.084 0.000 0.863 385 T HN 0.227 nan 8.240 nan 0.000 0.436 386 K N 1.723 122.149 120.400 0.042 0.000 2.103 386 K HA -0.043 4.269 4.320 -0.014 0.000 0.207 386 K C 1.658 178.314 176.600 0.093 0.000 1.048 386 K CA 1.422 57.744 56.287 0.058 0.000 0.930 386 K CB -0.172 32.335 32.500 0.012 0.000 0.716 386 K HN 0.220 nan 8.250 nan 0.000 0.444 387 N N -0.240 118.481 118.700 0.035 0.000 2.270 387 N HA -0.039 4.692 4.740 -0.014 0.000 0.198 387 N C -0.226 175.286 175.510 0.003 0.000 1.117 387 N CA -0.081 52.986 53.050 0.029 0.000 0.845 387 N CB 0.083 38.550 38.487 -0.032 0.000 0.980 387 N HN 0.204 nan 8.380 nan 0.000 0.486 388 Y N 0.000 120.236 120.300 -0.107 0.000 2.660 388 Y HA 0.000 4.542 4.550 -0.014 0.000 0.201 388 Y CA 0.000 58.035 58.100 -0.109 0.000 1.940 388 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 388 Y HN 0.000 nan 8.280 nan 0.000 0.758