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 2isv_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LDHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARSVS VEAELGXXXX XXXXXXXXXX DATA SEQUENCE LTEPQDAKKF VELTGVDALA VAIGTSHGAX XXXXXXXXRL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW Y 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.340 177.300 0.066 0.000 1.155 2 P CA 0.000 63.129 63.100 0.048 0.000 0.800 2 P CB 0.000 31.726 31.700 0.043 0.000 0.726 3 L N 1.281 122.541 121.223 0.063 0.000 2.534 3 L HA 0.352 4.693 4.340 0.002 0.000 0.271 3 L C -0.147 176.782 176.870 0.099 0.000 1.178 3 L CA 0.058 54.940 54.840 0.071 0.000 0.907 3 L CB -0.442 41.654 42.059 0.060 0.000 1.164 3 L HN 0.677 nan 8.230 nan 0.000 0.482 4 C N 5.025 124.399 119.300 0.124 0.000 2.507 4 C HA 0.778 5.239 4.460 0.002 0.000 0.319 4 C C 0.691 175.788 174.990 0.179 0.000 1.208 4 C CA -0.016 59.106 59.018 0.175 0.000 1.619 4 C CB 0.907 28.781 27.740 0.224 0.000 2.230 4 C HN 1.021 nan 8.230 nan 0.000 0.492 5 T N 2.868 117.555 114.554 0.223 0.000 2.860 5 T HA 0.205 4.556 4.350 0.002 0.000 0.299 5 T C 0.887 175.709 174.700 0.203 0.000 1.045 5 T CA -0.422 61.829 62.100 0.251 0.000 1.071 5 T CB 0.706 69.810 68.868 0.394 0.000 0.985 5 T HN 0.745 nan 8.240 nan 0.000 0.537 6 L N 0.560 121.890 121.223 0.178 0.000 2.156 6 L HA 0.168 4.509 4.340 0.002 0.000 0.208 6 L C 2.861 179.765 176.870 0.056 0.000 1.095 6 L CA 1.399 56.294 54.840 0.092 0.000 0.770 6 L CB -0.842 41.256 42.059 0.064 0.000 0.914 6 L HN 0.828 nan 8.230 nan 0.000 0.439 7 R N -0.714 119.845 120.500 0.098 0.000 2.083 7 R HA -0.263 4.079 4.340 0.002 0.000 0.237 7 R C 2.372 178.574 176.300 -0.163 0.000 1.137 7 R CA 2.221 58.294 56.100 -0.045 0.000 0.951 7 R CB -0.313 29.916 30.300 -0.118 0.000 0.851 7 R HN 0.617 nan 8.270 nan 0.000 0.434 8 Q N -0.025 119.726 119.800 -0.081 0.000 2.083 8 Q HA -0.178 4.163 4.340 0.002 0.000 0.198 8 Q C 2.173 178.037 176.000 -0.226 0.000 0.969 8 Q CA 1.706 57.419 55.803 -0.150 0.000 0.838 8 Q CB -0.080 28.696 28.738 0.063 0.000 0.900 8 Q HN 0.416 nan 8.270 nan 0.000 0.436 9 M N -0.056 119.503 119.600 -0.068 0.000 2.099 9 M HA -0.132 4.350 4.480 0.002 0.000 0.262 9 M C 1.657 177.909 176.300 -0.081 0.000 1.067 9 M CA 1.396 56.685 55.300 -0.017 0.000 1.124 9 M CB 0.108 32.783 32.600 0.125 0.000 1.353 9 M HN 0.330 nan 8.290 nan 0.000 0.410 10 L N -0.914 120.250 121.223 -0.099 0.000 2.240 10 L HA 0.018 4.359 4.340 0.002 0.000 0.211 10 L C 2.531 179.283 176.870 -0.197 0.000 1.106 10 L CA 0.764 55.520 54.840 -0.140 0.000 0.793 10 L CB -1.117 40.875 42.059 -0.111 0.000 0.927 10 L HN 0.466 nan 8.230 nan 0.000 0.446 11 G N -0.195 108.480 108.800 -0.208 0.000 2.421 11 G HA2 -0.211 3.750 3.960 0.002 0.000 0.216 11 G HA3 -0.211 3.750 3.960 0.002 0.000 0.216 11 G C 1.475 176.225 174.900 -0.249 0.000 1.171 11 G CA 0.304 45.263 45.100 -0.233 0.000 0.775 11 G HN 0.249 nan 8.290 nan 0.000 0.543 12 E N 0.808 120.842 120.200 -0.277 0.000 2.072 12 E HA -0.055 4.296 4.350 0.002 0.000 0.191 12 E C 2.980 179.387 176.600 -0.322 0.000 0.985 12 E CA 0.950 57.235 56.400 -0.191 0.000 0.801 12 E CB -0.396 29.152 29.700 -0.253 0.000 0.750 12 E HN 0.354 nan 8.360 nan 0.000 0.452 13 A N 1.600 124.075 122.820 -0.575 0.000 1.902 13 A HA -0.216 4.105 4.320 0.002 0.000 0.217 13 A C 2.208 179.406 177.584 -0.643 0.000 1.181 13 A CA 1.694 53.027 52.037 -1.173 0.000 0.623 13 A CB -0.517 18.072 19.000 -0.685 0.000 0.818 13 A HN 0.106 nan 8.150 nan 0.000 0.443 14 R N -0.179 120.104 120.500 -0.362 0.000 2.073 14 R HA -0.175 4.166 4.340 0.002 0.000 0.234 14 R C 2.326 178.491 176.300 -0.224 0.000 1.134 14 R CA 1.948 57.904 56.100 -0.242 0.000 0.952 14 R CB -0.272 29.917 30.300 -0.186 0.000 0.850 14 R HN 0.578 nan 8.270 nan 0.000 0.433 15 K N -0.359 119.889 120.400 -0.253 0.000 2.020 15 K HA -0.182 4.139 4.320 0.002 0.000 0.212 15 K C 1.070 177.465 176.600 -0.342 0.000 1.050 15 K CA 1.748 57.845 56.287 -0.317 0.000 0.929 15 K CB -0.115 32.134 32.500 -0.419 0.000 0.714 15 K HN 0.472 nan 8.250 nan 0.000 0.443 16 H N 0.833 119.832 119.070 -0.119 0.000 2.538 16 H HA 0.105 4.662 4.556 0.002 0.000 0.286 16 H C -0.332 175.013 175.328 0.028 0.000 1.035 16 H CA 0.050 56.113 56.048 0.024 0.000 1.169 16 H CB 0.515 30.417 29.762 0.233 0.000 1.417 16 H HN 0.113 nan 8.280 nan 0.000 0.567 17 K N 0.676 121.070 120.400 -0.010 0.000 3.653 17 K HA -0.230 4.092 4.320 0.002 0.000 0.275 17 K C -0.701 175.953 176.600 0.090 0.000 0.962 17 K CA 0.754 57.041 56.287 -0.000 0.000 0.773 17 K CB -2.635 29.883 32.500 0.030 0.000 1.463 17 K HN 0.634 nan 8.250 nan 0.000 0.450 18 Y N -2.889 117.393 120.300 -0.030 0.000 2.677 18 Y HA 0.787 5.338 4.550 0.002 0.000 0.334 18 Y C 0.376 176.235 175.900 -0.068 0.000 1.154 18 Y CA -1.010 57.058 58.100 -0.053 0.000 1.070 18 Y CB 1.057 39.444 38.460 -0.122 0.000 1.294 18 Y HN 0.059 nan 8.280 nan 0.000 0.475 19 G N -0.350 108.594 108.800 0.240 0.000 2.498 19 G HA2 0.523 4.485 3.960 0.002 0.000 0.312 19 G HA3 0.523 4.485 3.960 0.002 0.000 0.312 19 G C -0.118 174.877 174.900 0.160 0.000 1.230 19 G CA -0.476 44.650 45.100 0.043 0.000 0.968 19 G HN 1.245 nan 8.290 nan 0.000 0.481 20 V N -1.621 118.315 119.914 0.038 0.000 2.581 20 V HA 0.651 4.772 4.120 0.002 0.000 0.240 20 V C 1.228 177.372 176.094 0.082 0.000 1.054 20 V CA 0.674 63.042 62.300 0.113 0.000 1.076 20 V CB -0.747 31.130 31.823 0.089 0.000 0.748 20 V HN 2.294 nan 8.190 nan 0.000 0.474 21 G N 0.533 109.224 108.800 -0.181 0.000 3.383 21 G HA2 0.409 4.371 3.960 0.002 0.000 0.685 21 G HA3 0.409 4.371 3.960 0.002 0.000 0.685 21 G C -0.444 173.988 174.900 -0.779 0.000 1.104 21 G CA -0.251 44.612 45.100 -0.396 0.000 0.957 21 G HN 1.615 nan 8.290 nan 0.000 0.461 22 A N 2.847 125.224 122.820 -0.739 0.000 2.256 22 A HA 0.827 5.149 4.320 0.002 0.000 0.317 22 A C -0.247 176.998 177.584 -0.565 0.000 1.318 22 A CA -0.558 51.164 52.037 -0.526 0.000 0.894 22 A CB 0.267 19.075 19.000 -0.321 0.000 1.165 22 A HN 1.050 nan 8.150 nan 0.000 0.525 23 F N 1.531 121.509 119.950 0.046 0.000 2.410 23 F HA 0.318 4.846 4.527 0.002 0.000 0.349 23 F C 0.503 176.327 175.800 0.041 0.000 1.117 23 F CA -0.753 57.275 58.000 0.047 0.000 1.104 23 F CB 1.096 40.122 39.000 0.044 0.000 1.122 23 F HN 0.542 nan 8.300 nan 0.000 0.483 24 N N 1.750 120.562 118.700 0.187 0.000 2.520 24 N HA 0.465 5.206 4.740 0.002 0.000 0.273 24 N C -0.755 174.830 175.510 0.125 0.000 1.155 24 N CA -0.318 52.809 53.050 0.129 0.000 0.967 24 N CB 1.111 39.650 38.487 0.088 0.000 1.092 24 N HN 0.450 nan 8.380 nan 0.000 0.457 25 V N -0.240 119.740 119.914 0.109 0.000 2.960 25 V HA 0.635 4.757 4.120 0.002 0.000 0.315 25 V C -0.056 176.095 176.094 0.096 0.000 1.087 25 V CA -0.661 61.696 62.300 0.095 0.000 0.982 25 V CB 2.411 34.291 31.823 0.096 0.000 1.039 25 V HN 0.672 nan 8.190 nan 0.000 0.437 26 N N 1.138 119.897 118.700 0.098 0.000 1.983 26 N HA 0.114 4.856 4.740 0.002 0.000 0.234 26 N C -0.078 175.569 175.510 0.228 0.000 1.339 26 N CA 0.596 53.728 53.050 0.136 0.000 0.826 26 N CB 0.859 39.341 38.487 -0.009 0.000 1.156 26 N HN 1.002 nan 8.380 nan 0.000 0.468 27 N N -1.159 117.639 118.700 0.163 0.000 3.316 27 N HA 0.241 4.982 4.740 0.002 0.000 0.300 27 N C 0.532 176.098 175.510 0.095 0.000 1.567 27 N CA -0.608 52.534 53.050 0.153 0.000 0.821 27 N CB 1.368 39.964 38.487 0.181 0.000 1.748 27 N HN -0.313 nan 8.380 nan 0.000 0.603 28 M N 0.447 120.087 119.600 0.067 0.000 2.077 28 M HA -0.095 4.387 4.480 0.002 0.000 0.261 28 M C 1.111 177.431 176.300 0.034 0.000 1.070 28 M CA 2.088 57.416 55.300 0.047 0.000 1.125 28 M CB -0.533 32.083 32.600 0.026 0.000 1.339 28 M HN 0.625 nan 8.290 nan 0.000 0.409 29 E N 0.290 120.504 120.200 0.023 0.000 2.204 29 E HA -0.217 4.134 4.350 0.002 0.000 0.195 29 E C 1.981 178.586 176.600 0.008 0.000 0.990 29 E CA 1.361 57.766 56.400 0.008 0.000 0.821 29 E CB -0.165 29.533 29.700 -0.004 0.000 0.750 29 E HN 0.637 nan 8.360 nan 0.000 0.477 30 Q N -0.047 119.766 119.800 0.023 0.000 2.083 30 Q HA -0.078 4.264 4.340 0.002 0.000 0.198 30 Q C 2.280 178.288 176.000 0.013 0.000 0.969 30 Q CA 0.949 56.761 55.803 0.015 0.000 0.838 30 Q CB -0.074 28.684 28.738 0.033 0.000 0.900 30 Q HN 0.366 nan 8.270 nan 0.000 0.436 31 I N 0.978 121.569 120.570 0.035 0.000 2.179 31 I HA -0.312 3.860 4.170 0.002 0.000 0.242 31 I C 2.394 178.526 176.117 0.025 0.000 1.088 31 I CA 1.395 62.720 61.300 0.041 0.000 1.357 31 I CB -0.351 37.686 38.000 0.061 0.000 1.051 31 I HN 0.287 nan 8.210 nan 0.000 0.409 32 Q N 0.481 120.296 119.800 0.026 0.000 2.135 32 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 32 Q C 2.315 178.304 176.000 -0.019 0.000 0.981 32 Q CA 1.676 57.492 55.803 0.022 0.000 0.856 32 Q CB -0.422 28.326 28.738 0.018 0.000 0.902 32 Q HN 0.654 nan 8.270 nan 0.000 0.425 33 G N 0.704 109.481 108.800 -0.037 0.000 2.402 33 G HA2 -0.204 3.758 3.960 0.002 0.000 0.216 33 G HA3 -0.204 3.758 3.960 0.002 0.000 0.216 33 G C 1.389 176.216 174.900 -0.122 0.000 1.162 33 G CA 0.523 45.580 45.100 -0.072 0.000 0.777 33 G HN 0.202 nan 8.290 nan 0.000 0.539 34 I N 0.465 120.956 120.570 -0.131 0.000 2.133 34 I HA -0.152 4.019 4.170 0.002 0.000 0.238 34 I C 2.885 178.906 176.117 -0.160 0.000 1.074 34 I CA 0.880 62.058 61.300 -0.204 0.000 1.342 34 I CB -0.190 37.728 38.000 -0.137 0.000 1.053 34 I HN 0.073 nan 8.210 nan 0.000 0.404 35 M N 0.556 120.093 119.600 -0.105 0.000 2.106 35 M HA -0.266 4.215 4.480 0.002 0.000 0.259 35 M C 2.272 178.430 176.300 -0.236 0.000 1.068 35 M CA 1.719 56.910 55.300 -0.182 0.000 1.100 35 M CB -1.303 31.207 32.600 -0.150 0.000 1.351 35 M HN 0.209 nan 8.290 nan 0.000 0.404 36 K N 0.018 120.330 120.400 -0.147 0.000 2.209 36 K HA -0.094 4.228 4.320 0.002 0.000 0.204 36 K C 1.866 178.389 176.600 -0.127 0.000 1.048 36 K CA 1.422 57.637 56.287 -0.120 0.000 0.940 36 K CB 0.054 32.512 32.500 -0.071 0.000 0.729 36 K HN 0.252 nan 8.250 nan 0.000 0.451 37 A N 0.689 123.420 122.820 -0.148 0.000 1.874 37 A HA -0.050 4.271 4.320 0.002 0.000 0.214 37 A C 2.199 179.710 177.584 -0.121 0.000 1.189 37 A CA 1.232 53.183 52.037 -0.144 0.000 0.615 37 A CB -0.648 18.231 19.000 -0.202 0.000 0.830 37 A HN 0.247 nan 8.150 nan 0.000 0.443 38 V N -0.619 119.221 119.914 -0.122 0.000 2.515 38 V HA -0.163 3.958 4.120 0.002 0.000 0.250 38 V C 2.340 178.379 176.094 -0.092 0.000 1.058 38 V CA 1.979 64.236 62.300 -0.071 0.000 1.064 38 V CB -1.497 30.318 31.823 -0.013 0.000 0.675 38 V HN 0.632 nan 8.190 nan 0.000 0.461 39 V N -1.583 118.239 119.914 -0.154 0.000 2.667 39 V HA -0.149 3.972 4.120 0.002 0.000 0.252 39 V C 2.430 178.477 176.094 -0.078 0.000 1.065 39 V CA 1.983 64.203 62.300 -0.133 0.000 1.083 39 V CB -0.965 30.742 31.823 -0.193 0.000 0.692 39 V HN 0.557 nan 8.190 nan 0.000 0.468 40 Q N -0.423 119.331 119.800 -0.077 0.000 2.291 40 Q HA 0.047 4.389 4.340 0.002 0.000 0.205 40 Q C 1.173 177.143 176.000 -0.048 0.000 0.970 40 Q CA 1.143 56.912 55.803 -0.056 0.000 0.876 40 Q CB 0.073 28.776 28.738 -0.060 0.000 0.935 40 Q HN 0.557 nan 8.270 nan 0.000 0.455 41 L N 0.281 121.474 121.223 -0.050 0.000 3.014 41 L HA 0.133 4.475 4.340 0.002 0.000 0.263 41 L C -0.307 176.543 176.870 -0.033 0.000 1.207 41 L CA 0.105 54.921 54.840 -0.039 0.000 1.017 41 L CB 0.568 42.604 42.059 -0.038 0.000 1.360 41 L HN -0.109 nan 8.230 nan 0.000 0.560 42 K N 0.195 120.572 120.400 -0.038 0.000 3.415 42 K HA -0.218 4.103 4.320 0.002 0.000 0.271 42 K C 0.433 177.020 176.600 -0.022 0.000 0.876 42 K CA 0.537 56.802 56.287 -0.037 0.000 0.670 42 K CB -1.476 30.998 32.500 -0.043 0.000 1.510 42 K HN 0.353 nan 8.250 nan 0.000 0.455 43 S N 0.821 116.515 115.700 -0.009 0.000 2.509 43 S HA 0.552 5.023 4.470 0.002 0.000 0.297 43 S C -2.180 172.451 174.600 0.052 0.000 1.118 43 S CA -1.554 56.660 58.200 0.023 0.000 1.074 43 S CB 1.533 64.758 63.200 0.042 0.000 1.038 43 S HN 0.079 nan 8.310 nan 0.000 0.498 44 P HA 0.283 nan 4.420 nan 0.000 0.273 44 P C -0.939 176.445 177.300 0.141 0.000 1.250 44 P CA -0.373 62.800 63.100 0.123 0.000 0.793 44 P CB 0.759 32.596 31.700 0.228 0.000 1.011 45 V N 1.069 121.064 119.914 0.134 0.000 3.048 45 V HA 0.465 4.586 4.120 0.002 0.000 0.303 45 V C -1.204 174.953 176.094 0.105 0.000 1.214 45 V CA -0.940 61.450 62.300 0.150 0.000 0.984 45 V CB 2.080 34.009 31.823 0.176 0.000 1.054 45 V HN 0.307 nan 8.190 nan 0.000 0.430 46 I N 6.059 126.667 120.570 0.064 0.000 2.362 46 I HA 0.464 4.635 4.170 0.002 0.000 0.289 46 I C -0.598 175.550 176.117 0.052 0.000 0.994 46 I CA -0.447 60.863 61.300 0.016 0.000 1.158 46 I CB 1.661 39.611 38.000 -0.083 0.000 1.315 46 I HN 0.396 nan 8.210 nan 0.000 0.451 47 L N 7.281 128.537 121.223 0.054 0.000 2.265 47 L HA 0.425 4.766 4.340 0.002 0.000 0.289 47 L C -0.290 176.604 176.870 0.039 0.000 1.033 47 L CA -0.554 54.328 54.840 0.069 0.000 0.814 47 L CB 1.148 43.229 42.059 0.037 0.000 1.203 47 L HN 0.620 nan 8.230 nan 0.000 0.423 48 Q N 2.608 122.460 119.800 0.087 0.000 2.337 48 Q HA 0.628 4.970 4.340 0.002 0.000 0.266 48 Q C -1.418 174.664 176.000 0.136 0.000 1.023 48 Q CA -0.810 55.070 55.803 0.128 0.000 0.829 48 Q CB 2.268 31.127 28.738 0.200 0.000 1.306 48 Q HN 0.477 nan 8.270 nan 0.000 0.449 49 C N 2.425 121.839 119.300 0.191 0.000 2.340 49 C HA 0.611 5.072 4.460 0.002 0.000 0.323 49 C C 0.627 175.737 174.990 0.200 0.000 1.260 49 C CA -0.614 58.538 59.018 0.223 0.000 1.464 49 C CB 0.740 28.693 27.740 0.355 0.000 2.156 49 C HN 0.995 nan 8.230 nan 0.000 0.476 50 S N 3.611 119.398 115.700 0.146 0.000 2.617 50 S HA 0.245 4.717 4.470 0.002 0.000 0.259 50 S C 1.130 175.794 174.600 0.106 0.000 1.301 50 S CA -0.337 57.939 58.200 0.127 0.000 0.984 50 S CB 0.647 63.910 63.200 0.104 0.000 0.954 50 S HN 0.761 nan 8.310 nan 0.000 0.572 51 R N 0.468 121.018 120.500 0.083 0.000 2.092 51 R HA -0.010 4.331 4.340 0.002 0.000 0.231 51 R C 2.524 178.863 176.300 0.064 0.000 1.119 51 R CA 1.138 57.270 56.100 0.052 0.000 0.970 51 R CB -1.266 29.057 30.300 0.038 0.000 0.864 51 R HN 0.837 nan 8.270 nan 0.000 0.440 52 G N 1.466 110.304 108.800 0.064 0.000 2.446 52 G HA2 -0.299 3.663 3.960 0.002 0.000 0.217 52 G HA3 -0.299 3.663 3.960 0.002 0.000 0.217 52 G C 1.622 176.578 174.900 0.094 0.000 1.168 52 G CA 0.955 46.092 45.100 0.061 0.000 0.771 52 G HN 0.412 nan 8.290 nan 0.000 0.551 53 A N 0.496 123.375 122.820 0.098 0.000 1.902 53 A HA 0.127 4.448 4.320 0.002 0.000 0.217 53 A C 2.430 180.134 177.584 0.201 0.000 1.181 53 A CA 1.232 53.353 52.037 0.140 0.000 0.623 53 A CB -0.384 18.694 19.000 0.132 0.000 0.818 53 A HN 0.357 nan 8.150 nan 0.000 0.443 54 L N -0.781 120.539 121.223 0.161 0.000 2.191 54 L HA -0.162 4.179 4.340 0.002 0.000 0.212 54 L C 2.652 179.602 176.870 0.133 0.000 1.103 54 L CA 1.292 56.218 54.840 0.144 0.000 0.769 54 L CB -0.430 41.675 42.059 0.077 0.000 0.908 54 L HN 0.322 nan 8.230 nan 0.000 0.438 55 K N 0.155 120.635 120.400 0.132 0.000 2.001 55 K HA -0.228 4.093 4.320 0.002 0.000 0.208 55 K C 2.205 178.907 176.600 0.170 0.000 1.048 55 K CA 1.643 58.003 56.287 0.122 0.000 0.932 55 K CB -0.465 32.099 32.500 0.107 0.000 0.715 55 K HN 0.180 nan 8.250 nan 0.000 0.437 56 Y N 1.700 122.036 120.300 0.060 0.000 2.256 56 Y HA -0.199 4.352 4.550 0.002 0.000 0.288 56 Y C 1.993 177.942 175.900 0.082 0.000 1.155 56 Y CA 2.102 60.238 58.100 0.060 0.000 1.203 56 Y CB -0.120 38.371 38.460 0.052 0.000 0.980 56 Y HN 0.177 nan 8.280 nan 0.000 0.530 57 S N -1.724 114.100 115.700 0.206 0.000 2.577 57 S HA 0.078 4.549 4.470 0.002 0.000 0.219 57 S C 0.307 175.048 174.600 0.235 0.000 0.962 57 S CA 0.307 58.618 58.200 0.184 0.000 0.921 57 S CB -0.180 63.171 63.200 0.252 0.000 0.789 57 S HN 0.513 nan 8.310 nan 0.000 0.497 58 D N 0.857 121.349 120.400 0.154 0.000 2.882 58 D HA -0.283 4.359 4.640 0.002 0.000 0.229 58 D C 0.777 177.120 176.300 0.073 0.000 1.167 58 D CA 1.216 55.287 54.000 0.117 0.000 0.759 58 D CB -1.688 39.211 40.800 0.165 0.000 1.088 58 D HN 0.596 nan 8.370 nan 0.000 0.425 59 M N -2.784 116.873 119.600 0.093 0.000 2.813 59 M HA -0.396 4.085 4.480 0.002 0.000 0.143 59 M C 1.551 177.883 176.300 0.054 0.000 0.703 59 M CA 2.432 57.770 55.300 0.064 0.000 0.548 59 M CB -1.518 31.089 32.600 0.011 0.000 2.012 59 M HN 0.242 nan 8.290 nan 0.000 0.256 60 I N 0.451 120.995 120.570 -0.044 0.000 2.286 60 I HA -0.223 3.949 4.170 0.002 0.000 0.248 60 I C 1.929 177.978 176.117 -0.114 0.000 1.115 60 I CA 2.103 63.327 61.300 -0.126 0.000 1.392 60 I CB -0.289 37.552 38.000 -0.264 0.000 1.065 60 I HN 0.406 nan 8.210 nan 0.000 0.418 61 Y N -1.083 119.245 120.300 0.046 0.000 2.314 61 Y HA -0.126 4.426 4.550 0.003 0.000 0.293 61 Y C 2.179 178.122 175.900 0.072 0.000 1.129 61 Y CA 0.905 59.033 58.100 0.046 0.000 1.201 61 Y CB -0.606 37.868 38.460 0.023 0.000 0.999 61 Y HN 0.167 nan 8.280 nan 0.000 0.541 62 L N 0.750 122.116 121.223 0.239 0.000 2.179 62 L HA -0.066 4.275 4.340 0.002 0.000 0.208 62 L C 2.277 179.257 176.870 0.184 0.000 1.096 62 L CA 1.545 56.511 54.840 0.210 0.000 0.779 62 L CB -0.829 41.369 42.059 0.232 0.000 0.922 62 L HN 0.136 nan 8.230 nan 0.000 0.443 63 K N -0.695 119.813 120.400 0.181 0.000 2.063 63 K HA -0.191 4.131 4.320 0.002 0.000 0.208 63 K C 1.933 178.598 176.600 0.109 0.000 1.048 63 K CA 1.274 57.663 56.287 0.169 0.000 0.928 63 K CB 0.080 32.659 32.500 0.133 0.000 0.713 63 K HN 0.153 nan 8.250 nan 0.000 0.442 64 K N 0.659 121.114 120.400 0.091 0.000 2.167 64 K HA -0.038 4.284 4.320 0.002 0.000 0.203 64 K C 2.193 178.842 176.600 0.081 0.000 1.052 64 K CA 0.798 57.129 56.287 0.074 0.000 0.956 64 K CB -0.110 32.429 32.500 0.065 0.000 0.735 64 K HN 0.248 nan 8.250 nan 0.000 0.451 65 L N 0.379 121.664 121.223 0.103 0.000 2.093 65 L HA -0.202 4.139 4.340 0.002 0.000 0.208 65 L C 2.644 179.555 176.870 0.069 0.000 1.085 65 L CA 0.839 55.732 54.840 0.088 0.000 0.755 65 L CB -0.556 41.564 42.059 0.102 0.000 0.904 65 L HN 0.145 nan 8.230 nan 0.000 0.435 66 C N 0.038 119.376 119.300 0.064 0.000 2.429 66 C HA -0.141 4.321 4.460 0.002 0.000 0.277 66 C C 2.663 177.674 174.990 0.035 0.000 1.262 66 C CA 0.698 59.736 59.018 0.033 0.000 1.733 66 C CB -0.695 27.034 27.740 -0.019 0.000 2.010 66 C HN 0.518 nan 8.230 nan 0.000 0.483 67 E N 0.944 121.169 120.200 0.042 0.000 2.085 67 E HA -0.194 4.158 4.350 0.002 0.000 0.194 67 E C 2.360 178.976 176.600 0.027 0.000 0.994 67 E CA 1.346 57.767 56.400 0.035 0.000 0.801 67 E CB -0.281 29.442 29.700 0.038 0.000 0.743 67 E HN 0.675 nan 8.360 nan 0.000 0.453 68 A N 1.756 124.594 122.820 0.030 0.000 1.873 68 A HA -0.235 4.086 4.320 0.002 0.000 0.218 68 A C 2.443 180.028 177.584 0.002 0.000 1.193 68 A CA 2.061 54.107 52.037 0.014 0.000 0.629 68 A CB -0.908 18.108 19.000 0.026 0.000 0.826 68 A HN 0.319 nan 8.150 nan 0.000 0.447 69 A N -0.298 122.547 122.820 0.042 0.000 1.859 69 A HA -0.144 4.177 4.320 0.002 0.000 0.217 69 A C 2.223 179.853 177.584 0.078 0.000 1.198 69 A CA 1.735 53.832 52.037 0.099 0.000 0.629 69 A CB -0.841 18.232 19.000 0.122 0.000 0.830 69 A HN 0.502 nan 8.150 nan 0.000 0.446 70 L N -0.702 120.554 121.223 0.055 0.000 1.990 70 L HA -0.286 4.056 4.340 0.002 0.000 0.213 70 L C 2.740 179.621 176.870 0.017 0.000 1.072 70 L CA 2.168 57.036 54.840 0.046 0.000 0.755 70 L CB -0.728 41.352 42.059 0.035 0.000 0.889 70 L HN 0.525 nan 8.230 nan 0.000 0.432 71 E N -0.255 119.940 120.200 -0.009 0.000 2.106 71 E HA -0.257 4.094 4.350 0.002 0.000 0.192 71 E C 2.143 178.690 176.600 -0.088 0.000 0.984 71 E CA 1.053 57.434 56.400 -0.032 0.000 0.806 71 E CB -0.068 29.615 29.700 -0.028 0.000 0.750 71 E HN 0.357 nan 8.360 nan 0.000 0.458 72 K N 0.493 120.795 120.400 -0.164 0.000 2.057 72 K HA -0.108 4.213 4.320 0.002 0.000 0.206 72 K C 0.673 176.977 176.600 -0.494 0.000 1.050 72 K CA 1.021 57.091 56.287 -0.361 0.000 0.935 72 K CB 0.196 32.381 32.500 -0.525 0.000 0.715 72 K HN 0.156 nan 8.250 nan 0.000 0.439 73 H N 1.083 120.154 119.070 0.001 0.000 2.375 73 H HA 0.261 4.818 4.556 0.002 0.000 0.230 73 H C -2.375 172.952 175.328 -0.002 0.000 1.511 73 H CA -2.269 53.778 56.048 -0.002 0.000 1.215 73 H CB 0.248 30.011 29.762 0.001 0.000 1.580 73 H HN 0.310 nan 8.280 nan 0.000 0.537 74 P HA -0.025 nan 4.420 nan 0.000 0.274 74 P C 0.304 177.626 177.300 0.036 0.000 1.264 74 P CA 0.114 63.231 63.100 0.029 0.000 0.795 74 P CB 1.324 33.028 31.700 0.006 0.000 1.064 75 D N -3.315 117.094 120.400 0.016 0.000 2.304 75 D HA -0.152 4.489 4.640 0.002 0.000 0.162 75 D C 0.336 176.629 176.300 -0.011 0.000 1.458 75 D CA 1.322 55.320 54.000 -0.003 0.000 1.334 75 D CB -1.365 39.435 40.800 0.001 0.000 1.250 75 D HN 0.292 nan 8.370 nan 0.000 0.458 76 I N 2.203 122.788 120.570 0.026 0.000 2.342 76 I HA 0.220 4.391 4.170 0.002 0.000 0.291 76 I C -2.046 174.079 176.117 0.013 0.000 1.010 76 I CA -1.946 59.360 61.300 0.010 0.000 1.308 76 I CB 0.918 38.938 38.000 0.033 0.000 1.400 76 I HN -0.257 nan 8.210 nan 0.000 0.488 77 P HA 0.299 nan 4.420 nan 0.000 0.271 77 P C -0.513 176.839 177.300 0.086 0.000 1.233 77 P CA 0.164 63.287 63.100 0.039 0.000 0.764 77 P CB 0.470 32.189 31.700 0.032 0.000 0.825 78 I N 3.714 124.337 120.570 0.089 0.000 2.410 78 I HA 0.239 4.410 4.170 0.002 0.000 0.286 78 I C 0.141 176.304 176.117 0.076 0.000 1.009 78 I CA -0.814 60.535 61.300 0.081 0.000 1.111 78 I CB 1.671 39.712 38.000 0.069 0.000 1.262 78 I HN 0.313 nan 8.210 nan 0.000 0.443 79 C N 8.098 127.443 119.300 0.074 0.000 2.330 79 C HA 0.622 5.083 4.460 0.002 0.000 0.344 79 C C -0.017 174.978 174.990 0.009 0.000 1.273 79 C CA -0.449 58.608 59.018 0.065 0.000 1.879 79 C CB -0.309 27.476 27.740 0.075 0.000 2.376 79 C HN 0.665 nan 8.230 nan 0.000 0.534 80 I N 5.737 126.274 120.570 -0.055 0.000 2.328 80 I HA 0.309 4.480 4.170 0.002 0.000 0.287 80 I C -0.243 175.747 176.117 -0.212 0.000 1.012 80 I CA 0.090 61.218 61.300 -0.287 0.000 1.195 80 I CB 0.611 38.322 38.000 -0.480 0.000 1.350 80 I HN 0.736 nan 8.210 nan 0.000 0.464 81 H N 5.586 124.537 119.070 -0.199 0.000 2.505 81 H HA 0.279 4.836 4.556 0.002 0.000 0.338 81 H C 0.316 175.827 175.328 0.305 0.000 1.057 81 H CA -0.714 55.390 56.048 0.094 0.000 1.202 81 H CB 1.723 31.510 29.762 0.042 0.000 1.466 81 H HN 0.541 nan 8.280 nan 0.000 0.499 82 L N 2.571 123.814 121.223 0.034 0.000 2.191 82 L HA 0.053 4.395 4.340 0.002 0.000 0.212 82 L C -0.181 176.608 176.870 -0.135 0.000 1.103 82 L CA 1.374 56.237 54.840 0.039 0.000 0.769 82 L CB -0.651 41.361 42.059 -0.078 0.000 0.908 82 L HN 0.969 nan 8.230 nan 0.000 0.438 83 D N 0.538 120.685 120.400 -0.422 0.000 5.581 83 D HA -0.268 4.373 4.640 0.002 0.000 0.244 83 D C -0.109 176.219 176.300 0.045 0.000 1.377 83 D CA 1.117 55.062 54.000 -0.092 0.000 1.413 83 D CB -0.565 40.280 40.800 0.074 0.000 0.741 83 D HN 0.644 nan 8.370 nan 0.000 0.393 84 H N -0.628 118.516 119.070 0.123 0.000 2.626 84 H HA -0.160 4.398 4.556 0.002 0.000 0.317 84 H C 1.108 176.473 175.328 0.062 0.000 1.140 84 H CA 1.312 57.433 56.048 0.122 0.000 1.134 84 H CB -1.610 28.241 29.762 0.149 0.000 1.486 84 H HN 0.475 nan 8.280 nan 0.000 0.417 85 G N 0.748 109.602 108.800 0.090 0.000 2.491 85 G HA2 0.215 4.176 3.960 0.002 0.000 0.242 85 G HA3 0.215 4.176 3.960 0.002 0.000 0.242 85 G C 0.985 175.931 174.900 0.075 0.000 1.266 85 G CA 0.278 45.403 45.100 0.041 0.000 0.844 85 G HN 0.437 nan 8.290 nan 0.000 0.571 86 D N -0.948 119.485 120.400 0.056 0.000 2.482 86 D HA 0.028 4.669 4.640 0.002 0.000 0.251 86 D C 1.278 177.605 176.300 0.046 0.000 1.073 86 D CA 0.896 54.947 54.000 0.086 0.000 0.892 86 D CB -0.058 40.798 40.800 0.092 0.000 1.202 86 D HN 0.509 nan 8.370 nan 0.000 0.496 87 T N -2.034 112.521 114.554 0.001 0.000 2.883 87 T HA 0.420 4.772 4.350 0.002 0.000 0.284 87 T C 0.921 175.577 174.700 -0.072 0.000 1.041 87 T CA -0.764 61.319 62.100 -0.030 0.000 1.007 87 T CB 1.776 70.624 68.868 -0.033 0.000 1.220 87 T HN -0.058 nan 8.240 nan 0.000 0.552 88 L N 0.736 121.901 121.223 -0.098 0.000 2.072 88 L HA 0.082 4.423 4.340 0.002 0.000 0.205 88 L C 2.384 179.132 176.870 -0.203 0.000 1.079 88 L CA 1.773 56.519 54.840 -0.157 0.000 0.752 88 L CB -1.082 40.879 42.059 -0.162 0.000 0.906 88 L HN 0.687 nan 8.230 nan 0.000 0.436 89 E N -0.612 119.495 120.200 -0.156 0.000 2.160 89 E HA -0.210 4.141 4.350 0.002 0.000 0.195 89 E C 2.316 178.829 176.600 -0.144 0.000 0.991 89 E CA 1.258 57.565 56.400 -0.155 0.000 0.810 89 E CB -0.838 28.801 29.700 -0.101 0.000 0.742 89 E HN 0.579 nan 8.360 nan 0.000 0.466 90 S N 0.775 116.406 115.700 -0.116 0.000 2.356 90 S HA -0.129 4.343 4.470 0.002 0.000 0.223 90 S C 2.139 176.650 174.600 -0.149 0.000 1.032 90 S CA 1.628 59.763 58.200 -0.108 0.000 1.005 90 S CB -0.223 62.936 63.200 -0.067 0.000 0.867 90 S HN 0.240 nan 8.310 nan 0.000 0.449 91 V N -0.455 119.370 119.914 -0.150 0.000 2.871 91 V HA 0.181 4.303 4.120 0.002 0.000 0.256 91 V C 2.176 178.169 176.094 -0.167 0.000 1.082 91 V CA 1.778 63.988 62.300 -0.150 0.000 1.105 91 V CB -0.809 30.956 31.823 -0.097 0.000 0.713 91 V HN 0.389 nan 8.190 nan 0.000 0.473 92 K N -0.510 119.742 120.400 -0.247 0.000 2.155 92 K HA -0.037 4.285 4.320 0.002 0.000 0.203 92 K C 2.168 178.686 176.600 -0.137 0.000 1.052 92 K CA 1.537 57.655 56.287 -0.282 0.000 0.948 92 K CB -0.165 32.051 32.500 -0.472 0.000 0.728 92 K HN 0.500 nan 8.250 nan 0.000 0.448 93 M N 0.468 119.971 119.600 -0.161 0.000 2.123 93 M HA -0.027 4.454 4.480 0.002 0.000 0.263 93 M C 1.938 178.107 176.300 -0.219 0.000 1.069 93 M CA 1.856 57.068 55.300 -0.147 0.000 1.133 93 M CB -0.600 31.918 32.600 -0.137 0.000 1.356 93 M HN 0.108 nan 8.290 nan 0.000 0.415 94 A N 0.431 123.042 122.820 -0.348 0.000 2.070 94 A HA -0.076 4.245 4.320 0.002 0.000 0.220 94 A C 2.109 179.396 177.584 -0.495 0.000 1.159 94 A CA 1.216 52.811 52.037 -0.737 0.000 0.656 94 A CB -0.847 17.607 19.000 -0.910 0.000 0.800 94 A HN 0.624 nan 8.150 nan 0.000 0.453 95 I N -0.859 119.624 120.570 -0.145 0.000 2.716 95 I HA -0.092 4.079 4.170 0.002 0.000 0.259 95 I C 1.224 177.386 176.117 0.075 0.000 1.172 95 I CA 0.765 62.100 61.300 0.057 0.000 1.478 95 I CB -0.191 37.901 38.000 0.154 0.000 1.104 95 I HN 0.158 nan 8.210 nan 0.000 0.439 96 D N 0.862 121.274 120.400 0.021 0.000 2.312 96 D HA -0.010 4.631 4.640 0.002 0.000 0.211 96 D C 1.855 178.182 176.300 0.045 0.000 0.964 96 D CA 0.868 54.890 54.000 0.036 0.000 0.877 96 D CB 0.130 40.937 40.800 0.011 0.000 0.924 96 D HN 0.291 nan 8.370 nan 0.000 0.515 97 L N -0.716 120.533 121.223 0.043 0.000 2.627 97 L HA 0.232 4.573 4.340 0.002 0.000 0.232 97 L C 1.244 178.281 176.870 0.279 0.000 1.150 97 L CA 0.086 55.008 54.840 0.136 0.000 0.917 97 L CB -0.132 42.007 42.059 0.133 0.000 1.104 97 L HN 0.021 nan 8.230 nan 0.000 0.445 98 G N -0.039 108.904 108.800 0.238 0.000 2.160 98 G HA2 -0.303 3.658 3.960 0.002 0.000 0.244 98 G HA3 -0.303 3.658 3.960 0.002 0.000 0.244 98 G C 0.178 175.262 174.900 0.308 0.000 1.022 98 G CA -0.367 44.867 45.100 0.225 0.000 0.741 98 G HN 0.264 nan 8.290 nan 0.000 0.508 99 F N 0.703 120.693 119.950 0.067 0.000 2.496 99 F HA 0.354 4.882 4.527 0.002 0.000 0.344 99 F C 1.847 177.704 175.800 0.095 0.000 1.155 99 F CA 0.292 58.339 58.000 0.079 0.000 1.302 99 F CB 1.170 40.209 39.000 0.065 0.000 1.159 99 F HN 0.206 nan 8.300 nan 0.000 0.595 100 S N -0.334 115.498 115.700 0.220 0.000 2.539 100 S HA 0.211 4.682 4.470 0.002 0.000 0.221 100 S C 0.079 174.822 174.600 0.239 0.000 0.987 100 S CA -0.106 58.214 58.200 0.200 0.000 0.929 100 S CB 0.403 63.694 63.200 0.151 0.000 0.832 100 S HN 0.492 nan 8.310 nan 0.000 0.492 101 S N 0.451 116.326 115.700 0.290 0.000 2.543 101 S HA 0.649 5.120 4.470 0.002 0.000 0.274 101 S C -1.377 173.416 174.600 0.322 0.000 1.149 101 S CA -0.191 58.208 58.200 0.333 0.000 0.866 101 S CB 1.371 64.803 63.200 0.387 0.000 1.111 101 S HN 1.088 nan 8.310 nan 0.000 0.457 102 V N 1.772 121.810 119.914 0.208 0.000 2.971 102 V HA 0.758 4.879 4.120 0.002 0.000 0.309 102 V C -0.764 175.331 176.094 0.002 0.000 1.130 102 V CA -0.939 61.354 62.300 -0.012 0.000 0.964 102 V CB 1.860 33.687 31.823 0.006 0.000 1.029 102 V HN 1.050 nan 8.190 nan 0.000 0.427 103 M N 4.690 124.207 119.600 -0.138 0.000 2.167 103 M HA 0.668 5.149 4.480 0.002 0.000 0.333 103 M C -1.620 174.684 176.300 0.006 0.000 1.030 103 M CA -0.857 54.453 55.300 0.017 0.000 0.963 103 M CB 1.444 34.071 32.600 0.046 0.000 1.589 103 M HN 0.889 nan 8.290 nan 0.000 0.431 104 I N 5.574 126.164 120.570 0.032 0.000 2.306 104 I HA 0.309 4.480 4.170 0.002 0.000 0.288 104 I C -0.996 175.156 176.117 0.058 0.000 1.036 104 I CA -0.078 61.239 61.300 0.028 0.000 1.221 104 I CB 0.701 38.703 38.000 0.002 0.000 1.385 104 I HN 0.573 nan 8.210 nan 0.000 0.472 105 D N 6.711 127.170 120.400 0.099 0.000 2.456 105 D HA 0.451 5.092 4.640 0.002 0.000 0.219 105 D C 0.035 176.427 176.300 0.153 0.000 1.126 105 D CA -0.094 53.993 54.000 0.144 0.000 0.890 105 D CB 1.106 42.076 40.800 0.283 0.000 1.025 105 D HN 0.627 nan 8.370 nan 0.000 0.511 106 A N 2.942 125.784 122.820 0.037 0.000 2.637 106 A HA 0.106 4.427 4.320 0.002 0.000 0.293 106 A C 1.770 179.254 177.584 -0.166 0.000 1.216 106 A CA -0.160 51.822 52.037 -0.091 0.000 0.956 106 A CB 0.141 19.047 19.000 -0.157 0.000 1.174 106 A HN 0.419 nan 8.150 nan 0.000 0.525 107 S N 1.122 116.786 115.700 -0.061 0.000 2.387 107 S HA -0.230 4.241 4.470 0.002 0.000 0.230 107 S C 2.014 176.582 174.600 -0.052 0.000 1.035 107 S CA 1.891 60.045 58.200 -0.076 0.000 1.014 107 S CB -0.582 62.609 63.200 -0.015 0.000 0.836 107 S HN 0.871 nan 8.310 nan 0.000 0.466 108 H N -1.181 117.895 119.070 0.010 0.000 2.561 108 H HA 0.131 4.689 4.556 0.002 0.000 0.278 108 H C 0.407 175.699 175.328 -0.061 0.000 1.014 108 H CA 0.608 56.635 56.048 -0.034 0.000 1.211 108 H CB -0.807 28.921 29.762 -0.056 0.000 1.365 108 H HN 0.501 nan 8.280 nan 0.000 0.594 109 H N 1.729 120.557 119.070 -0.405 0.000 2.499 109 H HA 0.315 4.873 4.556 0.003 0.000 0.352 109 H C -1.807 173.452 175.328 -0.115 0.000 1.237 109 H CA -1.489 54.411 56.048 -0.246 0.000 1.343 109 H CB 0.888 30.482 29.762 -0.280 0.000 1.578 109 H HN 0.196 nan 8.280 nan 0.000 0.577 110 P HA -0.036 nan 4.420 nan 0.000 0.278 110 P C 0.593 177.972 177.300 0.131 0.000 1.238 110 P CA -0.170 62.990 63.100 0.102 0.000 0.794 110 P CB 0.787 32.546 31.700 0.098 0.000 0.955 111 F N 2.745 122.693 119.950 -0.004 0.000 2.060 111 F HA -0.338 4.190 4.527 0.002 0.000 0.293 111 F C 1.678 177.514 175.800 0.061 0.000 1.096 111 F CA 2.385 60.390 58.000 0.009 0.000 1.241 111 F CB -0.501 38.507 39.000 0.012 0.000 0.959 111 F HN 0.316 nan 8.300 nan 0.000 0.499 112 D N -0.881 119.729 120.400 0.351 0.000 2.277 112 D HA -0.121 4.521 4.640 0.002 0.000 0.208 112 D C 2.033 178.376 176.300 0.072 0.000 0.962 112 D CA 1.249 55.389 54.000 0.233 0.000 0.865 112 D CB -0.191 40.740 40.800 0.217 0.000 0.939 112 D HN 0.459 nan 8.370 nan 0.000 0.510 113 E N 1.310 121.534 120.200 0.041 0.000 2.170 113 E HA -0.076 4.275 4.350 0.002 0.000 0.191 113 E C 1.607 178.124 176.600 -0.139 0.000 0.981 113 E CA 0.628 57.002 56.400 -0.044 0.000 0.830 113 E CB -0.177 29.519 29.700 -0.006 0.000 0.775 113 E HN 0.244 nan 8.360 nan 0.000 0.470 114 N N -0.716 117.921 118.700 -0.106 0.000 2.058 114 N HA -0.157 4.584 4.740 0.002 0.000 0.191 114 N C 1.684 177.187 175.510 -0.011 0.000 1.037 114 N CA 1.552 54.529 53.050 -0.123 0.000 0.848 114 N CB 0.048 38.424 38.487 -0.185 0.000 1.021 114 N HN 0.053 nan 8.380 nan 0.000 0.422 115 V N 1.316 121.224 119.914 -0.011 0.000 2.392 115 V HA -0.222 3.900 4.120 0.002 0.000 0.249 115 V C 2.531 178.584 176.094 -0.068 0.000 1.059 115 V CA 1.690 63.979 62.300 -0.018 0.000 1.051 115 V CB -0.681 31.088 31.823 -0.090 0.000 0.658 115 V HN 0.383 nan 8.190 nan 0.000 0.455 116 R N -0.419 120.046 120.500 -0.058 0.000 2.073 116 R HA -0.081 4.260 4.340 0.002 0.000 0.229 116 R C 2.272 178.519 176.300 -0.087 0.000 1.120 116 R CA 1.270 57.331 56.100 -0.066 0.000 0.967 116 R CB -0.079 30.189 30.300 -0.053 0.000 0.862 116 R HN 0.346 nan 8.270 nan 0.000 0.436 117 I N 0.835 121.334 120.570 -0.118 0.000 2.142 117 I HA -0.222 3.949 4.170 0.002 0.000 0.240 117 I C 2.102 178.165 176.117 -0.089 0.000 1.078 117 I CA 1.588 62.811 61.300 -0.128 0.000 1.343 117 I CB -1.430 36.459 38.000 -0.185 0.000 1.046 117 I HN 0.210 nan 8.210 nan 0.000 0.405 118 T N 1.037 115.551 114.554 -0.067 0.000 2.684 118 T HA -0.206 4.145 4.350 0.002 0.000 0.267 118 T C 1.941 176.575 174.700 -0.110 0.000 1.036 118 T CA 1.337 63.399 62.100 -0.063 0.000 1.148 118 T CB -0.198 68.661 68.868 -0.015 0.000 0.863 118 T HN 0.295 nan 8.240 nan 0.000 0.436 119 K N 0.609 120.936 120.400 -0.121 0.000 2.211 119 K HA -0.127 4.194 4.320 0.002 0.000 0.204 119 K C 2.393 178.941 176.600 -0.086 0.000 1.047 119 K CA 1.105 57.321 56.287 -0.118 0.000 0.935 119 K CB -0.093 32.348 32.500 -0.099 0.000 0.728 119 K HN 0.475 nan 8.250 nan 0.000 0.452 120 E N 0.385 120.542 120.200 -0.071 0.000 2.107 120 E HA -0.128 4.223 4.350 0.002 0.000 0.191 120 E C 1.763 178.340 176.600 -0.038 0.000 0.982 120 E CA 0.687 57.058 56.400 -0.048 0.000 0.809 120 E CB 0.307 29.976 29.700 -0.053 0.000 0.756 120 E HN 0.004 nan 8.360 nan 0.000 0.459 121 V N 0.217 120.093 119.914 -0.064 0.000 2.591 121 V HA -0.153 3.968 4.120 0.002 0.000 0.249 121 V C 2.190 178.222 176.094 -0.104 0.000 1.053 121 V CA 0.846 63.111 62.300 -0.057 0.000 1.068 121 V CB 0.325 32.108 31.823 -0.067 0.000 0.689 121 V HN 0.190 nan 8.190 nan 0.000 0.462 122 V N 0.355 120.165 119.914 -0.174 0.000 2.515 122 V HA -0.213 3.908 4.120 0.002 0.000 0.250 122 V C 2.618 178.544 176.094 -0.280 0.000 1.058 122 V CA 1.894 63.989 62.300 -0.342 0.000 1.064 122 V CB -0.770 30.881 31.823 -0.287 0.000 0.675 122 V HN 0.563 nan 8.190 nan 0.000 0.461 123 A N -1.158 121.596 122.820 -0.109 0.000 1.897 123 A HA -0.223 4.098 4.320 0.002 0.000 0.215 123 A C 2.134 179.705 177.584 -0.022 0.000 1.181 123 A CA 1.766 53.778 52.037 -0.043 0.000 0.620 123 A CB -0.680 18.318 19.000 -0.005 0.000 0.821 123 A HN 0.603 nan 8.150 nan 0.000 0.443 124 Y N 0.366 120.612 120.300 -0.091 0.000 2.263 124 Y HA 0.027 4.578 4.550 0.001 0.000 0.292 124 Y C 2.598 178.458 175.900 -0.065 0.000 1.130 124 Y CA 1.026 59.088 58.100 -0.063 0.000 1.179 124 Y CB -0.250 38.173 38.460 -0.061 0.000 0.998 124 Y HN 0.321 nan 8.280 nan 0.000 0.532 125 A N -0.331 122.496 122.820 0.011 0.000 1.840 125 A HA -0.181 4.140 4.320 0.002 0.000 0.214 125 A C 1.889 179.443 177.584 -0.050 0.000 1.198 125 A CA 1.791 53.806 52.037 -0.036 0.000 0.608 125 A CB -1.097 17.835 19.000 -0.114 0.000 0.839 125 A HN 0.569 nan 8.150 nan 0.000 0.443 126 H N -0.027 118.901 119.070 -0.237 0.000 2.456 126 H HA 0.045 4.602 4.556 0.001 0.000 0.296 126 H C 2.287 177.543 175.328 -0.121 0.000 1.079 126 H CA 0.858 56.648 56.048 -0.430 0.000 1.322 126 H CB -0.642 28.546 29.762 -0.956 0.000 1.388 126 H HN 0.502 nan 8.280 nan 0.000 0.538 127 A N 0.712 123.529 122.820 -0.006 0.000 2.178 127 A HA -0.112 4.209 4.320 0.002 0.000 0.218 127 A C 2.070 179.630 177.584 -0.041 0.000 1.157 127 A CA 1.070 53.088 52.037 -0.032 0.000 0.689 127 A CB -0.134 18.787 19.000 -0.132 0.000 0.787 127 A HN 0.323 nan 8.150 nan 0.000 0.465 128 R N -2.467 118.016 120.500 -0.029 0.000 2.509 128 R HA 0.400 4.741 4.340 0.002 0.000 0.297 128 R C 1.105 177.443 176.300 0.064 0.000 0.951 128 R CA 0.819 56.910 56.100 -0.015 0.000 1.103 128 R CB 0.259 30.520 30.300 -0.066 0.000 1.283 128 R HN 0.609 nan 8.270 nan 0.000 0.534 129 S N 0.143 115.943 115.700 0.167 0.000 2.319 129 S HA -0.145 4.327 4.470 0.002 0.000 0.253 129 S C 0.524 175.314 174.600 0.318 0.000 1.235 129 S CA 0.814 59.156 58.200 0.236 0.000 1.388 129 S CB -1.581 nan 63.200 nan 0.000 1.723 129 S HN 0.006 nan 8.310 nan 0.000 0.611 130 V N 3.742 123.800 119.914 0.240 0.000 2.585 130 V HA 0.429 4.550 4.120 0.002 0.000 0.296 130 V C 1.111 177.378 176.094 0.288 0.000 1.035 130 V CA 0.266 62.707 62.300 0.235 0.000 1.084 130 V CB 1.329 33.251 31.823 0.165 0.000 0.953 130 V HN 0.620 nan 8.190 nan 0.000 0.483 131 S N 3.795 119.679 115.700 0.307 0.000 2.603 131 S HA 0.564 5.035 4.470 0.002 0.000 0.268 131 S C -0.211 174.494 174.600 0.175 0.000 1.317 131 S CA -0.571 57.814 58.200 0.309 0.000 1.012 131 S CB 1.547 64.917 63.200 0.284 0.000 0.926 131 S HN 0.504 nan 8.310 nan 0.000 0.539 132 V N 1.375 121.359 119.914 0.117 0.000 2.709 132 V HA 0.500 4.621 4.120 0.002 0.000 0.308 132 V C -0.247 175.901 176.094 0.091 0.000 1.062 132 V CA -0.689 61.636 62.300 0.041 0.000 0.901 132 V CB 1.860 33.602 31.823 -0.134 0.000 1.003 132 V HN 0.909 nan 8.190 nan 0.000 0.425 133 E N 2.615 122.895 120.200 0.134 0.000 2.238 133 E HA 0.833 5.184 4.350 0.002 0.000 0.267 133 E C -0.974 175.699 176.600 0.121 0.000 0.887 133 E CA -0.536 55.950 56.400 0.143 0.000 0.769 133 E CB 2.275 32.108 29.700 0.221 0.000 1.187 133 E HN 0.906 nan 8.360 nan 0.000 0.416 134 A N 3.408 126.306 122.820 0.129 0.000 2.532 134 A HA 0.596 4.918 4.320 0.002 0.000 0.290 134 A C -1.199 176.442 177.584 0.095 0.000 1.143 134 A CA -0.686 51.440 52.037 0.148 0.000 0.728 134 A CB 1.897 21.063 19.000 0.277 0.000 1.317 134 A HN 0.702 nan 8.150 nan 0.000 0.414 135 E N -0.443 119.750 120.200 -0.012 0.000 2.336 135 E HA 0.670 5.022 4.350 0.002 0.000 0.267 135 E C -2.209 174.196 176.600 -0.326 0.000 0.906 135 E CA -0.677 55.638 56.400 -0.142 0.000 0.781 135 E CB 2.016 31.622 29.700 -0.157 0.000 1.261 135 E HN 0.545 nan 8.360 nan 0.000 0.436 136 L N 2.887 123.916 121.223 -0.322 0.000 2.482 136 L HA 0.605 4.946 4.340 0.002 0.000 0.269 136 L C -0.263 176.485 176.870 -0.203 0.000 0.967 136 L CA 0.787 55.386 54.840 -0.401 0.000 0.851 136 L CB 1.373 43.118 42.059 -0.522 0.000 1.242 136 L HN 0.740 nan 8.230 nan 0.000 0.404 153 T N 1.611 116.152 114.554 -0.022 0.000 2.749 153 T HA 0.236 4.588 4.350 0.002 0.000 0.295 153 T C -0.441 174.258 174.700 -0.002 0.000 0.936 153 T CA -0.436 61.653 62.100 -0.019 0.000 1.060 153 T CB 0.496 69.349 68.868 -0.025 0.000 0.904 153 T HN 0.197 nan 8.240 nan 0.000 0.500 154 E N 5.562 125.767 120.200 0.008 0.000 2.129 154 E HA 0.102 4.453 4.350 0.002 0.000 0.283 154 E C -1.448 175.169 176.600 0.028 0.000 1.080 154 E CA -2.469 53.938 56.400 0.013 0.000 0.867 154 E CB 1.035 30.741 29.700 0.009 0.000 1.056 154 E HN 0.387 nan 8.360 nan 0.000 0.404 155 P HA -0.279 nan 4.420 nan 0.000 0.217 155 P C 1.347 178.674 177.300 0.045 0.000 1.158 155 P CA 1.480 64.599 63.100 0.030 0.000 0.887 155 P CB 0.476 32.187 31.700 0.018 0.000 0.792 156 Q N -0.100 119.720 119.800 0.032 0.000 2.224 156 Q HA -0.136 4.205 4.340 0.002 0.000 0.203 156 Q C 1.806 177.844 176.000 0.064 0.000 0.970 156 Q CA 1.596 57.419 55.803 0.034 0.000 0.865 156 Q CB -0.865 27.878 28.738 0.007 0.000 0.922 156 Q HN 0.203 nan 8.270 nan 0.000 0.445 157 D N -0.597 119.851 120.400 0.080 0.000 2.162 157 D HA -0.041 4.600 4.640 0.002 0.000 0.203 157 D C 1.564 178.052 176.300 0.313 0.000 0.967 157 D CA 1.124 55.233 54.000 0.182 0.000 0.840 157 D CB -0.110 40.800 40.800 0.184 0.000 0.972 157 D HN 0.382 nan 8.370 nan 0.000 0.482 158 A N 1.530 124.464 122.820 0.189 0.000 1.883 158 A HA -0.236 4.085 4.320 0.002 0.000 0.217 158 A C 2.114 179.824 177.584 0.210 0.000 1.186 158 A CA 1.819 53.968 52.037 0.187 0.000 0.624 158 A CB -0.479 18.581 19.000 0.100 0.000 0.822 158 A HN 0.156 nan 8.150 nan 0.000 0.444 159 K N -0.174 120.315 120.400 0.147 0.000 2.025 159 K HA -0.183 4.138 4.320 0.002 0.000 0.207 159 K C 2.218 178.906 176.600 0.145 0.000 1.049 159 K CA 1.738 58.093 56.287 0.113 0.000 0.933 159 K CB -0.236 32.306 32.500 0.070 0.000 0.714 159 K HN 0.430 nan 8.250 nan 0.000 0.438 160 K N -0.066 120.451 120.400 0.195 0.000 2.009 160 K HA -0.207 4.114 4.320 0.002 0.000 0.210 160 K C 2.103 178.905 176.600 0.337 0.000 1.049 160 K CA 1.702 58.135 56.287 0.244 0.000 0.929 160 K CB -0.354 32.289 32.500 0.239 0.000 0.714 160 K HN 0.137 nan 8.250 nan 0.000 0.440 161 F N 1.563 121.686 119.950 0.288 0.000 2.065 161 F HA -0.267 4.262 4.527 0.003 0.000 0.298 161 F C 1.953 177.750 175.800 -0.005 0.000 1.112 161 F CA 1.647 59.672 58.000 0.043 0.000 1.212 161 F CB -0.648 38.297 39.000 -0.092 0.000 0.975 161 F HN -0.164 nan 8.300 nan 0.000 0.476 162 V N 0.599 120.493 119.914 -0.033 0.000 2.287 162 V HA -0.322 3.800 4.120 0.002 0.000 0.248 162 V C 2.308 178.331 176.094 -0.119 0.000 1.053 162 V CA 2.375 64.598 62.300 -0.129 0.000 1.027 162 V CB -0.814 31.019 31.823 0.017 0.000 0.646 162 V HN 0.374 nan 8.190 nan 0.000 0.447 163 E N -0.079 120.102 120.200 -0.031 0.000 2.118 163 E HA -0.231 4.120 4.350 0.002 0.000 0.195 163 E C 2.175 178.745 176.600 -0.050 0.000 0.992 163 E CA 1.449 57.837 56.400 -0.020 0.000 0.804 163 E CB -0.217 29.495 29.700 0.021 0.000 0.741 163 E HN 0.527 nan 8.360 nan 0.000 0.458 164 L N 0.324 121.501 121.223 -0.076 0.000 2.095 164 L HA -0.110 4.231 4.340 0.002 0.000 0.204 164 L C 2.905 179.666 176.870 -0.181 0.000 1.080 164 L CA 1.509 56.294 54.840 -0.091 0.000 0.759 164 L CB -0.582 41.456 42.059 -0.035 0.000 0.914 164 L HN 0.276 nan 8.230 nan 0.000 0.439 165 T N -3.329 111.008 114.554 -0.361 0.000 2.852 165 T HA 0.086 4.437 4.350 0.002 0.000 0.256 165 T C 1.561 176.129 174.700 -0.219 0.000 1.038 165 T CA 0.789 62.660 62.100 -0.383 0.000 1.141 165 T CB -0.084 68.344 68.868 -0.734 0.000 0.869 165 T HN 0.431 nan 8.240 nan 0.000 0.439 166 G N 1.351 110.041 108.800 -0.183 0.000 2.132 166 G HA2 -0.185 3.776 3.960 0.002 0.000 0.228 166 G HA3 -0.185 3.776 3.960 0.002 0.000 0.228 166 G C 0.223 175.130 174.900 0.012 0.000 1.000 166 G CA 0.233 45.306 45.100 -0.045 0.000 0.693 166 G HN 1.549 nan 8.290 nan 0.000 0.515 167 V N -2.539 117.327 119.914 -0.079 0.000 3.287 167 V HA 0.497 4.618 4.120 0.002 0.000 0.306 167 V C 1.202 177.341 176.094 0.075 0.000 1.103 167 V CA 1.172 63.463 62.300 -0.016 0.000 1.159 167 V CB 0.734 32.537 31.823 -0.034 0.000 1.036 167 V HN 0.134 nan 8.190 nan 0.000 0.487 168 D N 1.314 121.783 120.400 0.115 0.000 2.327 168 D HA 0.494 5.136 4.640 0.002 0.000 0.205 168 D C 0.559 176.888 176.300 0.048 0.000 0.989 168 D CA 1.351 55.418 54.000 0.112 0.000 0.873 168 D CB 0.316 41.220 40.800 0.173 0.000 0.955 168 D HN 1.066 nan 8.370 nan 0.000 0.515 169 A N 0.301 123.152 122.820 0.053 0.000 2.594 169 A HA 0.607 4.928 4.320 0.002 0.000 0.295 169 A C -1.987 175.632 177.584 0.059 0.000 1.071 169 A CA -0.615 51.441 52.037 0.032 0.000 0.685 169 A CB 1.533 20.541 19.000 0.013 0.000 1.285 169 A HN 0.064 nan 8.150 nan 0.000 0.405 170 L N 1.729 122.982 121.223 0.050 0.000 2.381 170 L HA 0.780 5.122 4.340 0.002 0.000 0.274 170 L C 0.003 176.896 176.870 0.038 0.000 0.988 170 L CA -0.307 54.576 54.840 0.071 0.000 0.824 170 L CB 1.344 43.459 42.059 0.093 0.000 1.263 170 L HN 1.067 nan 8.230 nan 0.000 0.410 171 A N 5.610 128.441 122.820 0.019 0.000 2.302 171 A HA 0.558 4.879 4.320 0.002 0.000 0.295 171 A C -0.143 177.399 177.584 -0.071 0.000 1.235 171 A CA -0.407 51.614 52.037 -0.028 0.000 0.876 171 A CB 0.324 19.219 19.000 -0.175 0.000 1.133 171 A HN 0.663 nan 8.150 nan 0.000 0.533 172 V N 0.096 119.986 119.914 -0.039 0.000 2.834 172 V HA 0.879 5.000 4.120 0.002 0.000 0.313 172 V C 0.358 176.420 176.094 -0.053 0.000 1.060 172 V CA -0.513 61.761 62.300 -0.044 0.000 0.989 172 V CB 1.458 33.270 31.823 -0.018 0.000 1.041 172 V HN 1.314 nan 8.190 nan 0.000 0.459 173 A N 4.529 127.317 122.820 -0.053 0.000 2.322 173 A HA 0.727 5.048 4.320 0.002 0.000 0.327 173 A C 0.203 177.771 177.584 -0.027 0.000 1.394 173 A CA -0.485 51.524 52.037 -0.048 0.000 0.921 173 A CB -0.148 18.818 19.000 -0.057 0.000 1.153 173 A HN 1.547 nan 8.150 nan 0.000 0.523 174 I N 0.576 121.136 120.570 -0.017 0.000 3.424 174 I HA 0.558 4.729 4.170 0.002 0.000 0.339 174 I C 0.612 176.726 176.117 -0.006 0.000 1.549 174 I CA -0.034 61.261 61.300 -0.008 0.000 1.049 174 I CB 0.149 38.148 38.000 -0.002 0.000 1.439 174 I HN 0.834 nan 8.210 nan 0.000 0.500 175 G N 1.500 110.294 108.800 -0.011 0.000 2.291 175 G HA2 -0.227 3.734 3.960 0.002 0.000 0.271 175 G HA3 -0.227 3.734 3.960 0.002 0.000 0.271 175 G C -0.106 174.793 174.900 -0.002 0.000 1.099 175 G CA 0.432 45.528 45.100 -0.008 0.000 0.919 175 G HN 0.691 nan 8.290 nan 0.000 0.496 176 T N -1.005 113.547 114.554 -0.004 0.000 2.900 176 T HA 0.806 5.157 4.350 0.002 0.000 0.295 176 T C 0.005 174.701 174.700 -0.006 0.000 1.044 176 T CA 0.547 62.653 62.100 0.010 0.000 0.995 176 T CB 1.872 70.757 68.868 0.028 0.000 1.072 176 T HN 0.676 nan 8.240 nan 0.000 0.473 177 S N 0.986 116.693 115.700 0.012 0.000 2.720 177 S HA 0.523 4.994 4.470 0.002 0.000 0.287 177 S C -1.091 173.560 174.600 0.085 0.000 1.168 177 S CA -0.819 57.373 58.200 -0.012 0.000 0.832 177 S CB 0.994 64.191 63.200 -0.004 0.000 1.166 177 S HN 0.818 nan 8.310 nan 0.000 0.493 178 H N -0.090 119.013 119.070 0.054 0.000 2.546 178 H HA 0.537 5.094 4.556 0.002 0.000 0.365 178 H C 0.993 176.341 175.328 0.035 0.000 1.220 178 H CA 0.563 56.641 56.048 0.051 0.000 1.386 178 H CB 0.443 30.225 29.762 0.034 0.000 1.510 178 H HN 1.003 nan 8.280 nan 0.000 0.591 179 G N -0.473 108.421 108.800 0.157 0.000 2.693 179 G HA2 -0.007 3.954 3.960 0.002 0.000 0.226 179 G HA3 -0.007 3.954 3.960 0.002 0.000 0.226 179 G C -0.629 174.312 174.900 0.067 0.000 1.354 179 G CA -0.376 44.769 45.100 0.075 0.000 0.873 179 G HN 0.836 nan 8.290 nan 0.000 0.562 191 L N -2.576 118.638 121.223 -0.015 0.000 2.293 191 L HA 0.996 5.337 4.340 0.002 0.000 0.264 191 L C 0.008 176.874 176.870 -0.007 0.000 1.029 191 L CA -0.883 53.953 54.840 -0.007 0.000 0.897 191 L CB 1.696 43.755 42.059 0.000 0.000 1.497 191 L HN 0.735 nan 8.230 nan 0.000 0.495 192 A N 0.809 123.628 122.820 -0.002 0.000 3.175 192 A HA 0.438 4.759 4.320 0.002 0.000 0.289 192 A C 0.748 178.336 177.584 0.007 0.000 1.429 192 A CA -0.483 51.555 52.037 0.000 0.000 1.155 192 A CB -1.149 17.851 19.000 -0.001 0.000 1.169 192 A HN 0.661 nan 8.150 nan 0.000 0.574 193 I N -1.212 119.366 120.570 0.012 0.000 3.083 193 I HA -0.127 4.044 4.170 0.002 0.000 0.273 193 I C 1.515 177.647 176.117 0.026 0.000 1.297 193 I CA 1.143 62.459 61.300 0.027 0.000 1.452 193 I CB -0.577 37.455 38.000 0.052 0.000 1.078 193 I HN 0.519 nan 8.210 nan 0.000 0.484 194 D N 2.231 122.641 120.400 0.017 0.000 2.123 194 D HA -0.167 4.474 4.640 0.002 0.000 0.200 194 D C 2.057 178.363 176.300 0.011 0.000 0.976 194 D CA 1.149 55.158 54.000 0.014 0.000 0.831 194 D CB 0.163 40.969 40.800 0.010 0.000 0.974 194 D HN 0.468 nan 8.370 nan 0.000 0.469 195 R N 0.191 120.696 120.500 0.008 0.000 2.240 195 R HA 0.042 4.384 4.340 0.002 0.000 0.203 195 R C 2.441 178.745 176.300 0.006 0.000 1.011 195 R CA 0.155 56.258 56.100 0.006 0.000 1.007 195 R CB 0.010 30.312 30.300 0.003 0.000 0.911 195 R HN 0.094 nan 8.270 nan 0.000 0.468 196 V N 2.233 122.152 119.914 0.007 0.000 2.261 196 V HA -0.278 3.843 4.120 0.002 0.000 0.246 196 V C 2.572 178.668 176.094 0.003 0.000 1.047 196 V CA 1.904 64.208 62.300 0.005 0.000 1.015 196 V CB -0.521 31.307 31.823 0.008 0.000 0.642 196 V HN 0.302 nan 8.190 nan 0.000 0.446 197 K N -0.169 120.234 120.400 0.005 0.000 2.032 197 K HA -0.231 4.090 4.320 0.002 0.000 0.209 197 K C 2.175 178.775 176.600 0.000 0.000 1.048 197 K CA 2.247 58.534 56.287 0.001 0.000 0.927 197 K CB -0.429 32.074 32.500 0.005 0.000 0.712 197 K HN 0.525 nan 8.250 nan 0.000 0.441 198 T N 1.839 116.395 114.554 0.004 0.000 2.652 198 T HA -0.159 4.192 4.350 0.002 0.000 0.267 198 T C 1.906 176.610 174.700 0.007 0.000 1.039 198 T CA 1.764 63.867 62.100 0.005 0.000 1.153 198 T CB -0.211 68.660 68.868 0.006 0.000 0.863 198 T HN 0.224 nan 8.240 nan 0.000 0.428 199 I N 0.854 121.429 120.570 0.009 0.000 2.286 199 I HA -0.182 3.989 4.170 0.002 0.000 0.248 199 I C 2.781 178.904 176.117 0.010 0.000 1.115 199 I CA 1.001 62.309 61.300 0.014 0.000 1.392 199 I CB -0.322 37.686 38.000 0.013 0.000 1.065 199 I HN 0.254 nan 8.210 nan 0.000 0.418 200 S N 0.400 116.099 115.700 -0.000 0.000 2.371 200 S HA -0.179 4.293 4.470 0.002 0.000 0.224 200 S C 1.670 176.262 174.600 -0.012 0.000 1.029 200 S CA 1.531 59.725 58.200 -0.010 0.000 0.978 200 S CB -0.165 63.024 63.200 -0.018 0.000 0.833 200 S HN 0.374 nan 8.310 nan 0.000 0.466 201 D N 0.967 121.361 120.400 -0.009 0.000 2.123 201 D HA -0.009 4.632 4.640 0.002 0.000 0.200 201 D C 1.901 178.198 176.300 -0.005 0.000 0.976 201 D CA 0.705 54.698 54.000 -0.011 0.000 0.831 201 D CB -0.373 40.422 40.800 -0.009 0.000 0.974 201 D HN 0.302 nan 8.370 nan 0.000 0.469 202 L N 0.714 121.939 121.223 0.004 0.000 2.056 202 L HA -0.075 4.266 4.340 0.002 0.000 0.207 202 L C 2.437 179.317 176.870 0.016 0.000 1.078 202 L CA 1.517 56.364 54.840 0.011 0.000 0.749 202 L CB -1.005 41.066 42.059 0.020 0.000 0.901 202 L HN -0.013 nan 8.230 nan 0.000 0.433 203 T N -1.395 113.169 114.554 0.018 0.000 2.978 203 T HA 0.120 4.471 4.350 0.002 0.000 0.262 203 T C 1.445 176.145 174.700 0.001 0.000 1.063 203 T CA 0.955 63.068 62.100 0.022 0.000 1.140 203 T CB -0.168 68.721 68.868 0.035 0.000 0.886 203 T HN 0.519 nan 8.240 nan 0.000 0.470 204 G N 1.982 110.775 108.800 -0.012 0.000 2.175 204 G HA2 -0.257 3.705 3.960 0.002 0.000 0.265 204 G HA3 -0.257 3.705 3.960 0.002 0.000 0.265 204 G C 0.231 175.106 174.900 -0.043 0.000 0.979 204 G CA 0.747 45.829 45.100 -0.030 0.000 0.663 204 G HN 0.747 nan 8.290 nan 0.000 0.533 205 I N -3.243 117.307 120.570 -0.033 0.000 2.892 205 I HA 0.777 4.948 4.170 0.002 0.000 0.306 205 I C -2.593 173.498 176.117 -0.044 0.000 1.078 205 I CA -3.351 57.923 61.300 -0.043 0.000 1.032 205 I CB 1.949 39.935 38.000 -0.024 0.000 1.229 205 I HN -0.165 nan 8.210 nan 0.000 0.435 206 P HA 0.184 nan 4.420 nan 0.000 0.264 206 P C -0.987 176.290 177.300 -0.040 0.000 1.183 206 P CA 0.300 63.360 63.100 -0.067 0.000 0.763 206 P CB 0.410 32.057 31.700 -0.088 0.000 0.807 207 L N 2.766 123.964 121.223 -0.041 0.000 2.334 207 L HA 0.517 4.858 4.340 0.002 0.000 0.275 207 L C -0.083 176.770 176.870 -0.028 0.000 1.036 207 L CA -1.128 53.699 54.840 -0.021 0.000 0.807 207 L CB 1.560 43.609 42.059 -0.016 0.000 1.231 207 L HN 0.060 nan 8.230 nan 0.000 0.438 208 V N 2.730 122.647 119.914 0.004 0.000 2.513 208 V HA 0.372 4.493 4.120 0.002 0.000 0.299 208 V C -0.057 176.083 176.094 0.077 0.000 1.035 208 V CA -0.415 61.901 62.300 0.027 0.000 0.889 208 V CB 1.799 33.683 31.823 0.102 0.000 0.988 208 V HN 0.725 nan 8.190 nan 0.000 0.440 209 M N 5.105 124.729 119.600 0.041 0.000 2.055 209 M HA 0.408 4.889 4.480 0.002 0.000 0.346 209 M C 0.155 176.530 176.300 0.126 0.000 1.074 209 M CA -0.222 55.113 55.300 0.058 0.000 1.009 209 M CB 0.019 32.604 32.600 -0.025 0.000 1.423 209 M HN 0.786 nan 8.290 nan 0.000 0.410 210 H N 1.683 120.752 119.070 -0.003 0.000 2.211 210 H HA 0.189 4.746 4.556 0.002 0.000 0.327 210 H C 0.921 176.289 175.328 0.066 0.000 1.722 210 H CA 0.293 56.373 56.048 0.054 0.000 1.437 210 H CB 0.577 30.392 29.762 0.089 0.000 1.716 210 H HN 0.909 nan 8.280 nan 0.000 0.618 211 G N 0.196 109.159 108.800 0.271 0.000 2.467 211 G HA2 -0.309 3.652 3.960 0.002 0.000 0.302 211 G HA3 -0.309 3.652 3.960 0.002 0.000 0.302 211 G C 0.345 175.330 174.900 0.142 0.000 0.930 211 G CA 1.044 46.276 45.100 0.220 0.000 1.008 211 G HN 0.468 nan 8.290 nan 0.000 0.512 212 S N -0.525 115.249 115.700 0.123 0.000 2.582 212 S HA 0.356 4.827 4.470 0.002 0.000 0.234 212 S C 1.177 175.864 174.600 0.145 0.000 0.961 212 S CA 0.046 58.311 58.200 0.109 0.000 0.953 212 S CB 0.640 63.879 63.200 0.064 0.000 0.800 212 S HN 0.520 nan 8.310 nan 0.000 0.471 213 S N 1.737 117.522 115.700 0.140 0.000 2.572 213 S HA 0.170 4.641 4.470 0.002 0.000 0.279 213 S C 1.127 175.798 174.600 0.118 0.000 1.341 213 S CA -0.296 57.988 58.200 0.139 0.000 1.043 213 S CB 0.885 64.154 63.200 0.116 0.000 0.887 213 S HN 0.396 nan 8.310 nan 0.000 0.516 214 S N 0.978 116.744 115.700 0.111 0.000 2.492 214 S HA 0.093 4.565 4.470 0.002 0.000 0.218 214 S C 0.271 174.906 174.600 0.059 0.000 1.016 214 S CA -0.106 58.145 58.200 0.085 0.000 0.916 214 S CB 0.135 63.384 63.200 0.082 0.000 0.791 214 S HN 0.674 nan 8.310 nan 0.000 0.513 215 V N 2.049 121.996 119.914 0.054 0.000 6.125 215 V HA -0.137 3.984 4.120 0.002 0.000 0.281 215 V C -2.626 173.485 176.094 0.028 0.000 0.591 215 V CA -0.353 61.970 62.300 0.039 0.000 0.617 215 V CB -2.169 29.676 31.823 0.036 0.000 0.336 215 V HN 0.265 nan 8.190 nan 0.000 0.650 216 P HA -0.003 nan 4.420 nan 0.000 0.267 216 P C 1.013 178.320 177.300 0.012 0.000 1.195 216 P CA 0.311 63.419 63.100 0.014 0.000 0.773 216 P CB 0.531 32.235 31.700 0.006 0.000 0.837 217 K N 1.718 122.123 120.400 0.008 0.000 2.211 217 K HA -0.180 4.141 4.320 0.002 0.000 0.203 217 K C 0.689 177.291 176.600 0.004 0.000 1.050 217 K CA 1.768 58.058 56.287 0.005 0.000 0.945 217 K CB -0.134 32.368 32.500 0.003 0.000 0.732 217 K HN 0.363 nan 8.250 nan 0.000 0.451 218 D N -0.111 120.292 120.400 0.004 0.000 2.103 218 D HA -0.120 4.521 4.640 0.002 0.000 0.199 218 D C 1.844 178.151 176.300 0.012 0.000 0.978 218 D CA 1.027 55.030 54.000 0.006 0.000 0.829 218 D CB 0.081 40.883 40.800 0.003 0.000 0.981 218 D HN -0.038 nan 8.370 nan 0.000 0.464 219 V N 0.854 120.774 119.914 0.010 0.000 2.358 219 V HA -0.224 3.897 4.120 0.002 0.000 0.246 219 V C 2.273 178.377 176.094 0.016 0.000 1.047 219 V CA 1.568 63.876 62.300 0.013 0.000 1.035 219 V CB -0.481 31.348 31.823 0.010 0.000 0.658 219 V HN 0.184 nan 8.190 nan 0.000 0.452 220 K N -0.169 120.239 120.400 0.013 0.000 2.097 220 K HA -0.199 4.123 4.320 0.002 0.000 0.205 220 K C 1.792 178.396 176.600 0.005 0.000 1.050 220 K CA 1.693 57.986 56.287 0.010 0.000 0.938 220 K CB -0.188 32.317 32.500 0.009 0.000 0.718 220 K HN 0.406 nan 8.250 nan 0.000 0.442 221 D N 0.939 121.339 120.400 0.001 0.000 2.078 221 D HA -0.212 4.430 4.640 0.002 0.000 0.193 221 D C 1.877 178.166 176.300 -0.019 0.000 0.990 221 D CA 1.488 55.479 54.000 -0.014 0.000 0.827 221 D CB -0.238 40.552 40.800 -0.016 0.000 0.975 221 D HN 0.270 nan 8.370 nan 0.000 0.451 222 M N 0.341 119.953 119.600 0.020 0.000 2.106 222 M HA -0.207 4.274 4.480 0.002 0.000 0.259 222 M C 2.089 178.462 176.300 0.123 0.000 1.068 222 M CA 1.444 56.797 55.300 0.089 0.000 1.100 222 M CB -0.114 32.572 32.600 0.143 0.000 1.351 222 M HN -0.019 nan 8.290 nan 0.000 0.404 223 I N 0.679 121.294 120.570 0.075 0.000 2.099 223 I HA -0.383 3.788 4.170 0.002 0.000 0.239 223 I C 2.050 178.193 176.117 0.043 0.000 1.066 223 I CA 1.609 62.948 61.300 0.065 0.000 1.324 223 I CB -0.783 37.237 38.000 0.033 0.000 1.037 223 I HN 0.443 nan 8.210 nan 0.000 0.401 224 N N 0.739 119.442 118.700 0.004 0.000 2.223 224 N HA -0.213 4.528 4.740 0.002 0.000 0.185 224 N C 1.753 177.226 175.510 -0.062 0.000 1.016 224 N CA 1.033 54.072 53.050 -0.018 0.000 0.863 224 N CB -0.277 38.195 38.487 -0.024 0.000 0.983 224 N HN 0.394 nan 8.380 nan 0.000 0.429 225 K N 0.079 120.400 120.400 -0.131 0.000 2.211 225 K HA -0.101 4.220 4.320 0.002 0.000 0.203 225 K C -0.049 176.308 176.600 -0.405 0.000 1.050 225 K CA 0.921 57.014 56.287 -0.323 0.000 0.945 225 K CB 0.103 32.296 32.500 -0.511 0.000 0.732 225 K HN 0.146 nan 8.250 nan 0.000 0.451 226 Y N -0.170 120.128 120.300 -0.004 0.000 2.685 226 Y HA 0.284 4.835 4.550 0.002 0.000 0.339 226 Y C 0.808 176.713 175.900 0.008 0.000 0.961 226 Y CA -0.088 58.013 58.100 0.001 0.000 1.330 226 Y CB 1.014 39.472 38.460 -0.003 0.000 1.269 226 Y HN 0.256 nan 8.280 nan 0.000 0.566 227 G N -0.791 108.070 108.800 0.101 0.000 2.175 227 G HA2 -0.225 3.736 3.960 0.002 0.000 0.244 227 G HA3 -0.225 3.736 3.960 0.002 0.000 0.244 227 G C 0.674 175.605 174.900 0.051 0.000 0.982 227 G CA -0.194 44.950 45.100 0.073 0.000 0.641 227 G HN 0.847 nan 8.290 nan 0.000 0.527 228 G N -0.558 108.270 108.800 0.046 0.000 2.528 228 G HA2 0.545 4.506 3.960 0.002 0.000 0.289 228 G HA3 0.545 4.506 3.960 0.002 0.000 0.289 228 G C -0.150 174.760 174.900 0.017 0.000 1.192 228 G CA -0.051 45.067 45.100 0.031 0.000 0.921 228 G HN 0.378 nan 8.290 nan 0.000 0.512 229 K N 0.805 121.214 120.400 0.014 0.000 2.687 229 K HA 0.393 4.714 4.320 0.002 0.000 0.197 229 K C -0.654 175.951 176.600 0.008 0.000 1.049 229 K CA -0.247 56.045 56.287 0.008 0.000 1.030 229 K CB 0.456 32.961 32.500 0.009 0.000 1.261 229 K HN 0.409 nan 8.250 nan 0.000 0.565 230 M N 3.892 123.495 119.600 0.006 0.000 3.053 230 M HA 0.196 4.678 4.480 0.002 0.000 0.293 230 M C -2.228 174.075 176.300 0.005 0.000 1.470 230 M CA -1.761 53.543 55.300 0.007 0.000 0.582 230 M CB 1.317 33.922 32.600 0.009 0.000 1.435 230 M HN 0.161 nan 8.290 nan 0.000 0.451 231 P HA -0.103 nan 4.420 nan 0.000 0.213 231 P C -0.304 176.997 177.300 0.003 0.000 1.170 231 P CA 1.310 64.410 63.100 0.001 0.000 0.893 231 P CB 0.126 31.826 31.700 -0.000 0.000 0.784 232 D N 0.066 120.469 120.400 0.005 0.000 2.845 232 D HA 0.323 4.964 4.640 0.002 0.000 0.235 232 D C -0.085 176.221 176.300 0.011 0.000 1.158 232 D CA 0.108 54.112 54.000 0.007 0.000 0.990 232 D CB -0.442 40.363 40.800 0.007 0.000 1.094 232 D HN 0.076 nan 8.370 nan 0.000 0.486 233 A N 0.804 123.631 122.820 0.012 0.000 2.291 233 A HA 0.632 4.953 4.320 0.002 0.000 0.311 233 A C -0.395 177.200 177.584 0.018 0.000 1.224 233 A CA -0.543 51.504 52.037 0.016 0.000 0.821 233 A CB 1.262 20.271 19.000 0.015 0.000 1.172 233 A HN 0.151 nan 8.150 nan 0.000 0.494 234 V N 1.567 121.495 119.914 0.023 0.000 3.048 234 V HA 0.818 4.939 4.120 0.002 0.000 0.303 234 V C 0.513 176.627 176.094 0.034 0.000 1.214 234 V CA 0.072 62.387 62.300 0.025 0.000 0.984 234 V CB 2.183 34.018 31.823 0.020 0.000 1.054 234 V HN 1.321 nan 8.190 nan 0.000 0.430 235 G N 1.049 109.872 108.800 0.039 0.000 3.222 235 G HA2 0.644 4.606 3.960 0.002 0.000 0.263 235 G HA3 0.644 4.606 3.960 0.002 0.000 0.263 235 G C -0.982 173.948 174.900 0.049 0.000 1.312 235 G CA -0.658 44.472 45.100 0.050 0.000 0.934 235 G HN 0.662 nan 8.290 nan 0.000 0.577 236 V N 2.228 122.180 119.914 0.063 0.000 2.439 236 V HA 0.218 4.339 4.120 0.002 0.000 0.271 236 V C -1.920 174.215 176.094 0.069 0.000 1.040 236 V CA -0.927 61.410 62.300 0.062 0.000 1.002 236 V CB 0.651 32.519 31.823 0.075 0.000 1.000 236 V HN 0.409 nan 8.190 nan 0.000 0.477 237 P HA 0.042 nan 4.420 nan 0.000 0.266 237 P C 0.908 178.257 177.300 0.082 0.000 1.195 237 P CA -0.138 62.993 63.100 0.052 0.000 0.768 237 P CB 0.628 32.344 31.700 0.028 0.000 0.838 238 I N 3.248 123.872 120.570 0.090 0.000 2.127 238 I HA -0.303 3.869 4.170 0.002 0.000 0.241 238 I C 1.628 177.838 176.117 0.155 0.000 1.075 238 I CA 1.921 63.301 61.300 0.133 0.000 1.334 238 I CB -0.786 37.267 38.000 0.088 0.000 1.040 238 I HN 0.333 nan 8.210 nan 0.000 0.405 239 E N 0.455 120.731 120.200 0.127 0.000 2.068 239 E HA -0.265 4.086 4.350 0.002 0.000 0.207 239 E C 2.390 179.097 176.600 0.179 0.000 1.032 239 E CA 2.106 58.609 56.400 0.171 0.000 0.839 239 E CB -0.964 28.799 29.700 0.106 0.000 0.758 239 E HN 0.453 nan 8.360 nan 0.000 0.457 240 S N -0.032 115.691 115.700 0.039 0.000 2.372 240 S HA -0.200 4.271 4.470 0.002 0.000 0.227 240 S C 1.958 176.618 174.600 0.101 0.000 1.044 240 S CA 1.411 59.608 58.200 -0.006 0.000 1.050 240 S CB -0.419 62.775 63.200 -0.009 0.000 0.901 240 S HN 0.216 nan 8.310 nan 0.000 0.447 241 I N 0.960 121.608 120.570 0.129 0.000 2.226 241 I HA -0.151 4.020 4.170 0.002 0.000 0.245 241 I C 2.115 178.321 176.117 0.148 0.000 1.100 241 I CA 0.931 62.309 61.300 0.129 0.000 1.374 241 I CB -0.544 37.571 38.000 0.193 0.000 1.057 241 I HN 0.172 nan 8.210 nan 0.000 0.413 242 V N 0.348 120.392 119.914 0.217 0.000 2.358 242 V HA -0.289 3.832 4.120 0.002 0.000 0.246 242 V C 2.375 178.551 176.094 0.136 0.000 1.047 242 V CA 1.965 64.373 62.300 0.180 0.000 1.035 242 V CB -1.079 30.844 31.823 0.167 0.000 0.658 242 V HN 0.386 nan 8.190 nan 0.000 0.452 243 H N 0.681 119.779 119.070 0.046 0.000 2.352 243 H HA -0.047 4.510 4.556 0.002 0.000 0.299 243 H C 2.283 177.622 175.328 0.018 0.000 1.097 243 H CA 1.717 57.783 56.048 0.030 0.000 1.311 243 H CB -0.594 29.184 29.762 0.027 0.000 1.377 243 H HN 0.435 nan 8.280 nan 0.000 0.504 244 A N 0.623 123.533 122.820 0.149 0.000 1.902 244 A HA -0.124 4.198 4.320 0.002 0.000 0.217 244 A C 2.403 180.001 177.584 0.024 0.000 1.181 244 A CA 1.468 53.544 52.037 0.064 0.000 0.623 244 A CB -0.733 18.289 19.000 0.037 0.000 0.818 244 A HN 0.373 nan 8.150 nan 0.000 0.443 245 I N -0.251 120.330 120.570 0.020 0.000 2.264 245 I HA -0.227 3.944 4.170 0.002 0.000 0.248 245 I C 2.690 178.805 176.117 -0.002 0.000 1.111 245 I CA 1.075 62.370 61.300 -0.007 0.000 1.382 245 I CB -0.668 37.338 38.000 0.010 0.000 1.060 245 I HN 0.409 nan 8.210 nan 0.000 0.418 246 G N 0.821 109.625 108.800 0.007 0.000 2.446 246 G HA2 -0.219 3.743 3.960 0.002 0.000 0.217 246 G HA3 -0.219 3.743 3.960 0.002 0.000 0.217 246 G C 1.345 176.240 174.900 -0.008 0.000 1.168 246 G CA 0.551 45.647 45.100 -0.007 0.000 0.771 246 G HN 0.330 nan 8.290 nan 0.000 0.551 247 E N 0.652 120.854 120.200 0.003 0.000 2.516 247 E HA 0.148 4.499 4.350 0.002 0.000 0.199 247 E C 1.652 178.244 176.600 -0.013 0.000 1.069 247 E CA 0.673 57.073 56.400 0.001 0.000 0.876 247 E CB -0.344 29.366 29.700 0.015 0.000 0.843 247 E HN 0.584 nan 8.360 nan 0.000 0.530 248 G N -0.103 108.682 108.800 -0.025 0.000 2.164 248 G HA2 -0.205 3.756 3.960 0.002 0.000 0.154 248 G HA3 -0.205 3.756 3.960 0.002 0.000 0.154 248 G C 0.040 174.910 174.900 -0.050 0.000 1.014 248 G CA -0.105 44.970 45.100 -0.041 0.000 0.683 248 G HN 0.137 nan 8.290 nan 0.000 0.500 249 V N 1.014 120.898 119.914 -0.050 0.000 2.432 249 V HA 0.317 4.438 4.120 0.002 0.000 0.271 249 V C 1.385 177.419 176.094 -0.100 0.000 1.046 249 V CA 0.214 62.472 62.300 -0.069 0.000 0.945 249 V CB 1.129 32.911 31.823 -0.069 0.000 0.992 249 V HN 0.450 nan 8.190 nan 0.000 0.471 250 C N 3.508 122.740 119.300 -0.113 0.000 3.019 250 C HA 0.266 4.727 4.460 0.002 0.000 0.295 250 C C 0.931 175.830 174.990 -0.152 0.000 1.256 250 C CA -0.344 58.592 59.018 -0.136 0.000 1.706 250 C CB -0.624 27.030 27.740 -0.142 0.000 2.153 250 C HN 0.824 nan 8.230 nan 0.000 0.618 251 K N 1.717 122.016 120.400 -0.169 0.000 2.426 251 K HA 0.544 4.865 4.320 0.002 0.000 0.254 251 K C -1.382 175.059 176.600 -0.265 0.000 0.936 251 K CA -0.367 55.793 56.287 -0.213 0.000 0.801 251 K CB 0.707 33.095 32.500 -0.187 0.000 1.139 251 K HN -0.002 nan 8.250 nan 0.000 0.424 252 I N 3.726 124.067 120.570 -0.380 0.000 2.464 252 I HA 0.192 4.363 4.170 0.002 0.000 0.277 252 I C -0.782 175.143 176.117 -0.320 0.000 1.040 252 I CA -0.978 60.066 61.300 -0.427 0.000 1.153 252 I CB 0.502 37.955 38.000 -0.912 0.000 1.274 252 I HN 0.576 nan 8.210 nan 0.000 0.469 253 N N 4.981 123.541 118.700 -0.233 0.000 2.427 253 N HA 0.232 4.974 4.740 0.002 0.000 0.269 253 N C -0.390 175.086 175.510 -0.056 0.000 1.235 253 N CA 0.239 53.169 53.050 -0.201 0.000 0.934 253 N CB 1.010 39.322 38.487 -0.293 0.000 1.121 253 N HN 0.292 nan 8.380 nan 0.000 0.480 254 V N 1.910 121.808 119.914 -0.026 0.000 2.588 254 V HA 0.360 4.481 4.120 0.002 0.000 0.304 254 V C 0.353 176.545 176.094 0.163 0.000 1.042 254 V CA -0.509 61.873 62.300 0.138 0.000 0.877 254 V CB 2.099 34.103 31.823 0.302 0.000 0.996 254 V HN 0.620 nan 8.190 nan 0.000 0.425 255 D N 1.338 121.818 120.400 0.134 0.000 2.410 255 D HA -0.024 4.618 4.640 0.002 0.000 0.218 255 D C 1.794 178.134 176.300 0.067 0.000 1.359 255 D CA 0.930 54.986 54.000 0.093 0.000 1.348 255 D CB 0.299 41.121 40.800 0.037 0.000 1.797 255 D HN 0.364 nan 8.370 nan 0.000 0.409 256 S N 0.965 116.698 115.700 0.054 0.000 2.402 256 S HA -0.139 4.333 4.470 0.002 0.000 0.233 256 S C 1.231 175.860 174.600 0.048 0.000 1.030 256 S CA 1.512 59.736 58.200 0.040 0.000 1.003 256 S CB -0.288 62.939 63.200 0.044 0.000 0.813 256 S HN 0.338 nan 8.310 nan 0.000 0.477 257 D N 1.262 121.706 120.400 0.073 0.000 2.144 257 D HA -0.004 4.638 4.640 0.002 0.000 0.200 257 D C 2.121 178.445 176.300 0.039 0.000 0.978 257 D CA 0.887 54.924 54.000 0.061 0.000 0.833 257 D CB -0.364 40.488 40.800 0.086 0.000 0.961 257 D HN 0.284 nan 8.370 nan 0.000 0.470 258 S N 0.599 116.329 115.700 0.050 0.000 2.368 258 S HA -0.113 4.358 4.470 0.002 0.000 0.225 258 S C 1.917 176.519 174.600 0.004 0.000 1.030 258 S CA 0.775 58.985 58.200 0.017 0.000 0.999 258 S CB 0.071 63.291 63.200 0.034 0.000 0.844 258 S HN 0.271 nan 8.310 nan 0.000 0.459 259 R N 0.996 121.501 120.500 0.009 0.000 2.082 259 R HA -0.006 4.335 4.340 0.002 0.000 0.234 259 R C 2.450 178.746 176.300 -0.006 0.000 1.136 259 R CA 1.655 57.752 56.100 -0.005 0.000 0.935 259 R CB -0.479 29.815 30.300 -0.010 0.000 0.842 259 R HN 0.384 nan 8.270 nan 0.000 0.430 260 M N 0.392 119.993 119.600 0.002 0.000 2.213 260 M HA -0.112 4.369 4.480 0.002 0.000 0.263 260 M C 2.480 178.779 176.300 -0.002 0.000 1.062 260 M CA 1.647 56.948 55.300 0.002 0.000 1.105 260 M CB -0.294 32.313 32.600 0.010 0.000 1.385 260 M HN 0.280 nan 8.290 nan 0.000 0.417 261 A N -0.010 122.807 122.820 -0.005 0.000 1.969 261 A HA -0.143 4.179 4.320 0.002 0.000 0.218 261 A C 2.136 179.708 177.584 -0.020 0.000 1.169 261 A CA 1.425 53.455 52.037 -0.012 0.000 0.635 261 A CB -0.534 18.453 19.000 -0.022 0.000 0.810 261 A HN 0.550 nan 8.150 nan 0.000 0.445 262 M N -0.706 118.881 119.600 -0.021 0.000 2.123 262 M HA -0.086 4.395 4.480 0.002 0.000 0.263 262 M C 2.062 178.338 176.300 -0.040 0.000 1.069 262 M CA 2.233 57.518 55.300 -0.026 0.000 1.133 262 M CB -0.322 32.267 32.600 -0.018 0.000 1.356 262 M HN 0.315 nan 8.290 nan 0.000 0.415 263 T N 0.202 114.734 114.554 -0.038 0.000 2.684 263 T HA -0.095 4.256 4.350 0.002 0.000 0.267 263 T C 1.700 176.364 174.700 -0.061 0.000 1.036 263 T CA 1.612 63.679 62.100 -0.055 0.000 1.148 263 T CB -1.148 67.701 68.868 -0.032 0.000 0.863 263 T HN 0.688 nan 8.240 nan 0.000 0.436 264 G N 1.066 109.852 108.800 -0.023 0.000 2.422 264 G HA2 -0.057 3.904 3.960 0.002 0.000 0.218 264 G HA3 -0.057 3.904 3.960 0.002 0.000 0.218 264 G C 1.830 176.712 174.900 -0.030 0.000 1.146 264 G CA 0.933 46.038 45.100 0.008 0.000 0.769 264 G HN 0.592 nan 8.290 nan 0.000 0.547 265 A N 1.309 124.098 122.820 -0.052 0.000 1.902 265 A HA -0.035 4.286 4.320 0.002 0.000 0.217 265 A C 2.414 179.912 177.584 -0.142 0.000 1.181 265 A CA 1.640 53.633 52.037 -0.074 0.000 0.623 265 A CB -0.400 18.572 19.000 -0.047 0.000 0.818 265 A HN 0.696 nan 8.150 nan 0.000 0.443 266 I N -3.699 116.747 120.570 -0.207 0.000 2.500 266 I HA -0.072 4.099 4.170 0.002 0.000 0.252 266 I C 2.218 177.950 176.117 -0.641 0.000 1.142 266 I CA 1.134 62.172 61.300 -0.435 0.000 1.451 266 I CB -0.572 37.133 38.000 -0.492 0.000 1.093 266 I HN 0.145 nan 8.210 nan 0.000 0.430 267 R N 1.637 121.909 120.500 -0.380 0.000 2.127 267 R HA -0.167 4.174 4.340 0.002 0.000 0.238 267 R C 2.390 178.552 176.300 -0.231 0.000 1.134 267 R CA 1.794 57.770 56.100 -0.208 0.000 0.975 267 R CB -0.275 30.013 30.300 -0.019 0.000 0.865 267 R HN 0.473 nan 8.270 nan 0.000 0.447 268 K N 0.586 120.750 120.400 -0.393 0.000 2.116 268 K HA -0.051 4.271 4.320 0.002 0.000 0.203 268 K C 1.876 178.214 176.600 -0.438 0.000 1.052 268 K CA 0.802 56.598 56.287 -0.818 0.000 0.952 268 K CB 0.218 32.288 32.500 -0.718 0.000 0.729 268 K HN -0.038 nan 8.250 nan 0.000 0.446 269 V N 1.259 121.048 119.914 -0.209 0.000 2.427 269 V HA -0.199 3.922 4.120 0.002 0.000 0.248 269 V C 2.104 178.295 176.094 0.162 0.000 1.051 269 V CA 1.356 63.667 62.300 0.017 0.000 1.048 269 V CB -0.564 31.320 31.823 0.102 0.000 0.666 269 V HN 0.263 nan 8.190 nan 0.000 0.456 270 F N 0.440 120.316 119.950 -0.124 0.000 2.202 270 F HA -0.129 4.399 4.527 0.002 0.000 0.301 270 F C 2.404 178.154 175.800 -0.085 0.000 1.082 270 F CA 1.740 59.677 58.000 -0.105 0.000 1.313 270 F CB -1.105 37.813 39.000 -0.136 0.000 1.024 270 F HN 0.253 nan 8.300 nan 0.000 0.495 271 V N -2.186 117.762 119.914 0.057 0.000 2.992 271 V HA 0.048 4.169 4.120 0.002 0.000 0.250 271 V C 1.478 177.533 176.094 -0.065 0.000 1.090 271 V CA 1.084 63.397 62.300 0.021 0.000 1.101 271 V CB -0.255 31.629 31.823 0.101 0.000 0.743 271 V HN 0.258 nan 8.190 nan 0.000 0.468 272 E N -0.316 119.774 120.200 -0.183 0.000 2.447 272 E HA 0.121 4.473 4.350 0.002 0.000 0.195 272 E C -0.067 176.095 176.600 -0.731 0.000 1.028 272 E CA 0.347 56.514 56.400 -0.389 0.000 0.876 272 E CB 0.094 29.535 29.700 -0.431 0.000 0.885 272 E HN 0.726 nan 8.360 nan 0.000 0.500 273 H N -0.048 119.046 119.070 0.040 0.000 2.600 273 H HA 0.116 4.673 4.556 0.002 0.000 0.224 273 H C -2.042 173.328 175.328 0.069 0.000 1.413 273 H CA -1.464 54.619 56.048 0.058 0.000 1.401 273 H CB 0.823 30.625 29.762 0.067 0.000 1.772 273 H HN 0.053 nan 8.280 nan 0.000 0.528 274 P HA -0.158 nan 4.420 nan 0.000 0.223 274 P C 1.206 178.532 177.300 0.044 0.000 1.144 274 P CA 1.065 64.180 63.100 0.024 0.000 0.783 274 P CB 0.477 32.172 31.700 -0.008 0.000 0.771 275 E N 0.545 120.810 120.200 0.107 0.000 2.299 275 E HA -0.040 4.311 4.350 0.002 0.000 0.193 275 E C 0.519 177.252 176.600 0.223 0.000 0.998 275 E CA 0.376 56.851 56.400 0.126 0.000 0.851 275 E CB -0.553 29.218 29.700 0.119 0.000 0.795 275 E HN 0.236 nan 8.360 nan 0.000 0.492 276 K N 0.636 121.173 120.400 0.228 0.000 2.401 276 K HA 0.092 4.413 4.320 0.002 0.000 0.278 276 K C 0.171 176.975 176.600 0.339 0.000 1.018 276 K CA 0.175 56.612 56.287 0.250 0.000 0.981 276 K CB 0.253 32.882 32.500 0.215 0.000 0.933 276 K HN 0.224 nan 8.250 nan 0.000 0.477 277 F N -1.150 118.886 119.950 0.144 0.000 2.915 277 F HA 0.224 4.752 4.527 0.002 0.000 0.347 277 F C -0.064 175.845 175.800 0.181 0.000 1.104 277 F CA -0.935 57.168 58.000 0.171 0.000 1.126 277 F CB 0.355 39.397 39.000 0.070 0.000 1.145 277 F HN 0.270 nan 8.300 nan 0.000 0.541 278 D N 3.737 123.828 120.400 -0.516 0.000 2.317 278 D HA 0.242 4.883 4.640 0.002 0.000 0.252 278 D C -1.764 174.313 176.300 -0.373 0.000 1.174 278 D CA -2.457 51.256 54.000 -0.478 0.000 0.866 278 D CB 1.798 42.296 40.800 -0.504 0.000 1.127 278 D HN -0.055 nan 8.370 nan 0.000 0.467 279 P HA -0.123 nan 4.420 nan 0.000 0.217 279 P C 1.014 177.863 177.300 -0.752 0.000 1.148 279 P CA 1.105 63.697 63.100 -0.847 0.000 0.828 279 P CB 0.193 31.683 31.700 -0.350 0.000 0.783 280 R N -0.649 119.604 120.500 -0.411 0.000 2.193 280 R HA -0.112 4.230 4.340 0.002 0.000 0.229 280 R C 1.301 177.446 176.300 -0.257 0.000 1.110 280 R CA 1.154 57.084 56.100 -0.283 0.000 0.988 280 R CB -0.662 29.521 30.300 -0.194 0.000 0.871 280 R HN 0.240 nan 8.270 nan 0.000 0.458 281 D N -0.656 119.576 120.400 -0.280 0.000 2.317 281 D HA -0.097 4.545 4.640 0.002 0.000 0.211 281 D C 1.125 177.425 176.300 0.001 0.000 0.966 281 D CA 1.017 54.947 54.000 -0.116 0.000 0.876 281 D CB 0.212 40.984 40.800 -0.046 0.000 0.927 281 D HN 0.488 nan 8.370 nan 0.000 0.519 282 Y N -2.567 117.716 120.300 -0.027 0.000 2.701 282 Y HA 0.263 4.815 4.550 0.002 0.000 0.275 282 Y C 1.747 177.597 175.900 -0.084 0.000 1.133 282 Y CA -0.433 57.626 58.100 -0.069 0.000 1.241 282 Y CB -0.482 37.904 38.460 -0.123 0.000 1.389 282 Y HN -0.269 nan 8.280 nan 0.000 0.486 283 L N 2.058 123.175 121.223 -0.178 0.000 2.079 283 L HA -0.022 4.319 4.340 0.002 0.000 0.210 283 L C 2.506 179.331 176.870 -0.074 0.000 1.081 283 L CA 2.032 56.816 54.840 -0.092 0.000 0.752 283 L CB -1.230 40.724 42.059 -0.175 0.000 0.896 283 L HN 0.564 nan 8.230 nan 0.000 0.433 284 G N -0.452 108.288 108.800 -0.101 0.000 2.453 284 G HA2 -0.207 3.754 3.960 0.002 0.000 0.215 284 G HA3 -0.207 3.754 3.960 0.002 0.000 0.215 284 G C -0.550 174.323 174.900 -0.046 0.000 1.201 284 G CA 0.725 45.782 45.100 -0.071 0.000 0.784 284 G HN 0.302 nan 8.290 nan 0.000 0.545 285 P HA -0.022 nan 4.420 nan 0.000 0.218 285 P C 2.074 179.359 177.300 -0.026 0.000 1.148 285 P CA 1.657 64.743 63.100 -0.023 0.000 0.822 285 P CB -0.334 31.360 31.700 -0.010 0.000 0.784 286 G N -0.031 108.756 108.800 -0.021 0.000 2.402 286 G HA2 -0.258 3.703 3.960 0.002 0.000 0.216 286 G HA3 -0.258 3.703 3.960 0.002 0.000 0.216 286 G C 1.693 176.576 174.900 -0.029 0.000 1.162 286 G CA 0.602 45.688 45.100 -0.023 0.000 0.777 286 G HN 0.220 nan 8.290 nan 0.000 0.539 287 R N 0.465 120.946 120.500 -0.031 0.000 2.073 287 R HA -0.104 4.237 4.340 0.002 0.000 0.234 287 R C 1.938 178.211 176.300 -0.044 0.000 1.134 287 R CA 1.908 57.987 56.100 -0.035 0.000 0.952 287 R CB -0.384 29.896 30.300 -0.033 0.000 0.850 287 R HN 0.169 nan 8.270 nan 0.000 0.433 288 D N 0.394 120.769 120.400 -0.041 0.000 2.178 288 D HA -0.117 4.524 4.640 0.002 0.000 0.201 288 D C 1.680 177.952 176.300 -0.047 0.000 0.980 288 D CA 1.478 55.452 54.000 -0.044 0.000 0.842 288 D CB -0.195 40.583 40.800 -0.036 0.000 0.948 288 D HN 0.449 nan 8.370 nan 0.000 0.472 289 A N 0.231 123.026 122.820 -0.042 0.000 2.015 289 A HA -0.065 4.256 4.320 0.002 0.000 0.219 289 A C 2.286 179.837 177.584 -0.055 0.000 1.163 289 A CA 0.560 52.573 52.037 -0.040 0.000 0.646 289 A CB -0.467 18.514 19.000 -0.030 0.000 0.806 289 A HN 0.183 nan 8.150 nan 0.000 0.448 290 I N -0.854 119.677 120.570 -0.065 0.000 2.233 290 I HA -0.180 3.991 4.170 0.002 0.000 0.243 290 I C 2.604 178.642 176.117 -0.131 0.000 1.093 290 I CA 1.556 62.801 61.300 -0.092 0.000 1.380 290 I CB -0.585 37.360 38.000 -0.090 0.000 1.067 290 I HN 0.221 nan 8.210 nan 0.000 0.413 291 T N 0.407 114.890 114.554 -0.119 0.000 2.607 291 T HA -0.238 4.113 4.350 0.002 0.000 0.267 291 T C 1.745 176.374 174.700 -0.119 0.000 1.049 291 T CA 1.735 63.756 62.100 -0.132 0.000 1.162 291 T CB -0.354 68.454 68.868 -0.099 0.000 0.863 291 T HN 0.384 nan 8.240 nan 0.000 0.424 292 E N 0.542 120.690 120.200 -0.086 0.000 2.118 292 E HA -0.118 4.233 4.350 0.002 0.000 0.195 292 E C 2.207 178.760 176.600 -0.079 0.000 0.992 292 E CA 0.887 57.244 56.400 -0.072 0.000 0.804 292 E CB -0.197 29.472 29.700 -0.051 0.000 0.741 292 E HN 0.325 nan 8.360 nan 0.000 0.458 293 M N 0.431 119.981 119.600 -0.082 0.000 2.175 293 M HA -0.119 4.362 4.480 0.002 0.000 0.264 293 M C 1.689 177.920 176.300 -0.114 0.000 1.063 293 M CA 1.222 56.474 55.300 -0.079 0.000 1.119 293 M CB -0.013 32.550 32.600 -0.063 0.000 1.377 293 M HN 0.151 nan 8.290 nan 0.000 0.415 294 L N 0.392 121.514 121.223 -0.168 0.000 2.240 294 L HA -0.006 4.335 4.340 0.002 0.000 0.211 294 L C 2.232 178.983 176.870 -0.199 0.000 1.106 294 L CA 1.059 55.755 54.840 -0.240 0.000 0.793 294 L CB -0.894 40.907 42.059 -0.430 0.000 0.927 294 L HN 0.266 nan 8.230 nan 0.000 0.446 295 I N 0.347 120.822 120.570 -0.157 0.000 2.151 295 I HA -0.287 3.884 4.170 0.002 0.000 0.243 295 I C -0.308 175.736 176.117 -0.121 0.000 1.080 295 I CA 1.694 62.920 61.300 -0.123 0.000 1.339 295 I CB -1.274 36.668 38.000 -0.096 0.000 1.039 295 I HN 0.234 nan 8.210 nan 0.000 0.409 296 P HA -0.153 nan 4.420 nan 0.000 0.220 296 P C 1.170 178.354 177.300 -0.192 0.000 1.152 296 P CA 1.277 64.306 63.100 -0.119 0.000 0.812 296 P CB -0.083 31.563 31.700 -0.090 0.000 0.792 297 K N -0.419 119.814 120.400 -0.278 0.000 2.296 297 K HA 0.016 4.337 4.320 0.002 0.000 0.200 297 K C 1.807 177.906 176.600 -0.834 0.000 1.048 297 K CA 1.028 56.962 56.287 -0.589 0.000 0.966 297 K CB -0.735 31.394 32.500 -0.618 0.000 0.754 297 K HN 0.115 nan 8.250 nan 0.000 0.466 298 I N 1.629 121.988 120.570 -0.352 0.000 2.286 298 I HA -0.179 3.992 4.170 0.002 0.000 0.245 298 I C 2.250 178.326 176.117 -0.069 0.000 1.104 298 I CA 1.069 62.305 61.300 -0.107 0.000 1.397 298 I CB -0.147 37.863 38.000 0.016 0.000 1.072 298 I HN 0.156 nan 8.210 nan 0.000 0.417 299 K N 1.102 121.446 120.400 -0.095 0.000 2.001 299 K HA -0.232 4.089 4.320 0.002 0.000 0.214 299 K C 2.223 178.810 176.600 -0.021 0.000 1.050 299 K CA 1.942 58.199 56.287 -0.051 0.000 0.934 299 K CB -0.410 32.056 32.500 -0.056 0.000 0.718 299 K HN 0.311 nan 8.250 nan 0.000 0.443 300 A N 0.761 123.546 122.820 -0.058 0.000 2.019 300 A HA -0.138 4.184 4.320 0.002 0.000 0.219 300 A C 1.807 179.499 177.584 0.179 0.000 1.164 300 A CA 1.252 53.303 52.037 0.023 0.000 0.644 300 A CB -0.565 18.429 19.000 -0.011 0.000 0.805 300 A HN 0.199 nan 8.150 nan 0.000 0.449 301 F N -0.849 119.125 119.950 0.040 0.000 2.407 301 F HA 0.212 4.740 4.527 0.002 0.000 0.299 301 F C 2.202 178.019 175.800 0.029 0.000 1.097 301 F CA 0.471 58.499 58.000 0.046 0.000 1.422 301 F CB -0.849 38.187 39.000 0.059 0.000 1.067 301 F HN 0.418 nan 8.300 nan 0.000 0.539 302 G N -0.698 108.193 108.800 0.152 0.000 2.213 302 G HA2 -0.310 3.651 3.960 0.002 0.000 0.236 302 G HA3 -0.310 3.651 3.960 0.002 0.000 0.236 302 G C 1.244 175.934 174.900 -0.350 0.000 0.991 302 G CA 0.646 45.739 45.100 -0.011 0.000 0.629 302 G HN 0.464 nan 8.290 nan 0.000 0.517 303 S N 0.185 115.696 115.700 -0.314 0.000 2.603 303 S HA 0.630 5.101 4.470 0.002 0.000 0.220 303 S C 1.263 175.729 174.600 -0.224 0.000 0.967 303 S CA 1.221 59.068 58.200 -0.589 0.000 0.920 303 S CB 0.174 63.270 63.200 -0.173 0.000 0.773 303 S HN 1.898 nan 8.310 nan 0.000 0.529 304 A N 0.726 123.490 122.820 -0.093 0.000 2.492 304 A HA 0.553 4.874 4.320 0.002 0.000 0.254 304 A C 1.492 179.099 177.584 0.038 0.000 1.091 304 A CA 0.142 52.169 52.037 -0.016 0.000 0.768 304 A CB -0.958 18.031 19.000 -0.017 0.000 1.028 304 A HN 1.524 nan 8.150 nan 0.000 0.498 305 G N 1.812 110.616 108.800 0.007 0.000 2.195 305 G HA2 -0.246 3.716 3.960 0.002 0.000 0.246 305 G HA3 -0.246 3.716 3.960 0.002 0.000 0.246 305 G C 0.527 175.349 174.900 -0.129 0.000 0.984 305 G CA 0.829 45.898 45.100 -0.052 0.000 0.633 305 G HN 0.946 nan 8.290 nan 0.000 0.525 306 H N 0.362 119.342 119.070 -0.151 0.000 2.539 306 H HA 0.568 5.125 4.556 0.002 0.000 0.267 306 H C 2.531 177.812 175.328 -0.079 0.000 0.982 306 H CA 1.425 57.407 56.048 -0.110 0.000 1.146 306 H CB 0.105 29.771 29.762 -0.161 0.000 1.382 306 H HN 0.559 nan 8.280 nan 0.000 0.577 307 A N 0.366 123.174 122.820 -0.020 0.000 1.948 307 A HA -0.156 4.165 4.320 0.002 0.000 0.220 307 A C 2.525 179.977 177.584 -0.220 0.000 1.177 307 A CA 1.743 53.717 52.037 -0.105 0.000 0.636 307 A CB -0.988 17.970 19.000 -0.069 0.000 0.815 307 A HN 0.500 nan 8.150 nan 0.000 0.449 308 G N -1.199 107.505 108.800 -0.159 0.000 2.920 308 G HA2 0.085 4.047 3.960 0.002 0.000 0.208 308 G HA3 0.085 4.047 3.960 0.002 0.000 0.208 308 G C 0.676 175.487 174.900 -0.148 0.000 1.159 308 G CA 0.797 45.803 45.100 -0.158 0.000 0.784 308 G HN 0.419 nan 8.290 nan 0.000 0.535 309 D N -0.069 120.254 120.400 -0.130 0.000 2.149 309 D HA -0.026 4.615 4.640 0.002 0.000 0.198 309 D C 0.610 177.014 176.300 0.172 0.000 0.990 309 D CA 1.043 55.071 54.000 0.048 0.000 0.839 309 D CB -0.073 40.877 40.800 0.251 0.000 0.948 309 D HN 0.629 nan 8.370 nan 0.000 0.460 310 Y N -1.673 118.668 120.300 0.068 0.000 2.581 310 Y HA 0.478 5.030 4.550 0.002 0.000 0.345 310 Y C -0.469 175.474 175.900 0.070 0.000 1.036 310 Y CA -1.740 56.406 58.100 0.077 0.000 1.042 310 Y CB 0.974 39.495 38.460 0.102 0.000 1.289 310 Y HN -0.348 nan 8.280 nan 0.000 0.471 311 K N 1.372 121.919 120.400 0.245 0.000 2.249 311 K HA 0.534 4.855 4.320 0.002 0.000 0.280 311 K C -0.969 175.784 176.600 0.255 0.000 1.033 311 K CA -0.789 55.594 56.287 0.159 0.000 0.946 311 K CB 1.629 34.197 32.500 0.114 0.000 1.005 311 K HN 0.503 nan 8.250 nan 0.000 0.469 312 V N 3.654 123.684 119.914 0.193 0.000 2.455 312 V HA 0.020 4.141 4.120 0.002 0.000 0.273 312 V C 0.222 176.407 176.094 0.151 0.000 1.045 312 V CA -0.766 61.672 62.300 0.230 0.000 0.976 312 V CB 1.095 33.020 31.823 0.169 0.000 0.993 312 V HN 0.529 nan 8.190 nan 0.000 0.475 313 V N 5.812 125.827 119.914 0.167 0.000 2.555 313 V HA 0.206 4.327 4.120 0.002 0.000 0.286 313 V C 0.864 176.943 176.094 -0.025 0.000 1.044 313 V CA -0.033 62.292 62.300 0.042 0.000 1.026 313 V CB 1.507 33.341 31.823 0.018 0.000 0.981 313 V HN 1.085 nan 8.190 nan 0.000 0.480 314 S N 5.373 121.031 115.700 -0.070 0.000 2.608 314 S HA 0.341 4.812 4.470 0.002 0.000 0.261 314 S C 1.064 175.591 174.600 -0.122 0.000 1.314 314 S CA -0.581 57.584 58.200 -0.058 0.000 0.992 314 S CB 0.605 63.775 63.200 -0.050 0.000 0.935 314 S HN 0.496 nan 8.310 nan 0.000 0.564 315 L N 0.059 121.250 121.223 -0.055 0.000 2.083 315 L HA -0.080 4.261 4.340 0.002 0.000 0.209 315 L C 2.905 179.716 176.870 -0.097 0.000 1.083 315 L CA 1.813 56.624 54.840 -0.048 0.000 0.752 315 L CB -0.733 41.339 42.059 0.022 0.000 0.899 315 L HN 0.820 nan 8.230 nan 0.000 0.433 316 E N 0.894 121.042 120.200 -0.088 0.000 2.047 316 E HA -0.221 4.130 4.350 0.002 0.000 0.191 316 E C 1.971 178.473 176.600 -0.163 0.000 0.987 316 E CA 1.512 57.855 56.400 -0.095 0.000 0.799 316 E CB 0.019 29.680 29.700 -0.066 0.000 0.752 316 E HN 0.426 nan 8.360 nan 0.000 0.449 317 E N -0.114 119.960 120.200 -0.210 0.000 2.106 317 E HA -0.116 4.235 4.350 0.002 0.000 0.192 317 E C 2.040 178.324 176.600 -0.528 0.000 0.984 317 E CA 0.809 57.038 56.400 -0.286 0.000 0.806 317 E CB -0.225 29.325 29.700 -0.250 0.000 0.750 317 E HN 0.381 nan 8.360 nan 0.000 0.458 318 A N 1.740 124.144 122.820 -0.692 0.000 2.024 318 A HA -0.261 4.060 4.320 0.002 0.000 0.220 318 A C 1.890 179.081 177.584 -0.655 0.000 1.164 318 A CA 1.453 52.752 52.037 -1.230 0.000 0.643 318 A CB -0.371 18.098 19.000 -0.885 0.000 0.806 318 A HN 0.076 nan 8.150 nan 0.000 0.451 319 K N -0.366 119.871 120.400 -0.272 0.000 2.113 319 K HA -0.166 4.155 4.320 0.002 0.000 0.208 319 K C 2.070 178.621 176.600 -0.082 0.000 1.047 319 K CA 1.249 57.508 56.287 -0.046 0.000 0.928 319 K CB -0.360 32.120 32.500 -0.034 0.000 0.716 319 K HN 0.479 nan 8.250 nan 0.000 0.446 320 A N 0.337 123.031 122.820 -0.210 0.000 2.178 320 A HA -0.146 4.175 4.320 0.002 0.000 0.218 320 A C 1.290 178.816 177.584 -0.097 0.000 1.157 320 A CA 0.793 52.747 52.037 -0.138 0.000 0.689 320 A CB -0.589 18.324 19.000 -0.144 0.000 0.787 320 A HN 0.396 nan 8.150 nan 0.000 0.465 321 W N -1.256 119.813 121.300 -0.385 0.000 2.519 321 W HA 0.092 4.753 4.660 0.001 0.000 0.266 321 W C 0.220 176.282 176.519 -0.760 0.000 1.253 321 W CA 0.093 57.046 57.345 -0.654 0.000 1.274 321 W CB -0.708 28.129 29.460 -1.039 0.000 1.114 321 W HN 0.341 nan 8.180 nan 0.000 0.596 322 Y N 0.000 120.359 120.300 0.097 0.000 2.660 322 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 322 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 322 Y CB 0.000 38.428 38.460 -0.054 0.000 1.050 322 Y HN 0.000 nan 8.280 nan 0.000 0.758