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 2xmx_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKPAPSQ YDYRSMNMKQ MSGNVTTPIV ALAHYLWGNG AERSVNIANI DATA SEQUENCE GLKISPMKIN QIKDIIKSGV VGTFPVSTKF THATGDYNVI TGAYLGNITL DATA SEQUENCE KTEGTLTISA NGSWTYNGVV RSYDDKYDFN ASTHRGIIGE SLTRLGAMFS DATA SEQUENCE GKEYQILLPG EIHIKESGKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.605 176.600 0.009 0.000 1.382 2 E CA 0.000 56.408 56.400 0.014 0.000 0.976 2 E CB 0.000 29.714 29.700 0.023 0.000 0.812 3 T N -0.588 113.977 114.554 0.018 0.000 2.816 3 T HA 0.614 4.966 4.350 0.004 0.000 0.282 3 T C 0.331 175.065 174.700 0.057 0.000 0.993 3 T CA -0.853 61.252 62.100 0.008 0.000 0.994 3 T CB 0.475 69.361 68.868 0.029 0.000 1.025 3 T HN 0.326 nan 8.240 nan 0.000 0.529 4 L N 1.055 122.332 121.223 0.090 0.000 2.334 4 L HA 0.373 4.716 4.340 0.004 0.000 0.277 4 L C 0.594 177.638 176.870 0.290 0.000 1.075 4 L CA -0.754 54.206 54.840 0.201 0.000 0.804 4 L CB 1.262 43.499 42.059 0.296 0.000 1.174 4 L HN 0.753 nan 8.230 nan 0.000 0.438 5 T N 2.440 117.122 114.554 0.213 0.000 2.780 5 T HA 0.332 4.684 4.350 0.004 0.000 0.294 5 T C -0.051 174.767 174.700 0.197 0.000 0.949 5 T CA -0.385 61.831 62.100 0.192 0.000 1.074 5 T CB 1.141 70.097 68.868 0.146 0.000 0.910 5 T HN 0.180 nan 8.240 nan 0.000 0.501 6 V N 6.226 126.237 119.914 0.161 0.000 2.407 6 V HA 0.237 4.359 4.120 0.004 0.000 0.278 6 V C 0.762 176.986 176.094 0.216 0.000 1.037 6 V CA -1.075 61.275 62.300 0.083 0.000 0.900 6 V CB 0.500 32.290 31.823 -0.055 0.000 0.983 6 V HN 0.901 nan 8.190 nan 0.000 0.459 7 H N 3.249 122.403 119.070 0.139 0.000 2.771 7 H HA 0.525 5.083 4.556 0.003 0.000 0.364 7 H C 0.248 175.401 175.328 -0.292 0.000 1.133 7 H CA -0.184 55.859 56.048 -0.008 0.000 1.423 7 H CB 0.714 30.437 29.762 -0.065 0.000 1.425 7 H HN 0.689 nan 8.280 nan 0.000 0.606 8 A N 3.220 125.660 122.820 -0.634 0.000 2.445 8 A HA 0.270 4.592 4.320 0.004 0.000 0.242 8 A C -2.189 174.917 177.584 -0.798 0.000 1.075 8 A CA -1.370 49.762 52.037 -1.509 0.000 0.777 8 A CB -0.542 17.909 19.000 -0.915 0.000 1.013 8 A HN 0.591 nan 8.150 nan 0.000 0.493 9 P HA 0.202 nan 4.420 nan 0.000 0.268 9 P C -0.355 176.849 177.300 -0.160 0.000 1.204 9 P CA 0.415 63.345 63.100 -0.283 0.000 0.768 9 P CB 0.793 32.474 31.700 -0.031 0.000 0.842 10 S N 2.424 118.072 115.700 -0.087 0.000 2.565 10 S HA 0.528 5.000 4.470 0.004 0.000 0.269 10 S C -2.504 172.060 174.600 -0.060 0.000 1.153 10 S CA -1.422 56.721 58.200 -0.095 0.000 0.835 10 S CB 1.689 64.833 63.200 -0.094 0.000 1.122 10 S HN 0.068 nan 8.310 nan 0.000 0.462 11 P HA -0.076 nan 4.420 nan 0.000 0.218 11 P C 1.546 178.822 177.300 -0.041 0.000 1.149 11 P CA 1.797 64.867 63.100 -0.051 0.000 0.817 11 P CB -0.265 31.399 31.700 -0.060 0.000 0.785 12 S N -1.474 114.197 115.700 -0.049 0.000 2.522 12 S HA -0.048 4.424 4.470 0.004 0.000 0.227 12 S C 1.655 176.224 174.600 -0.051 0.000 0.986 12 S CA 1.452 59.624 58.200 -0.047 0.000 0.929 12 S CB -1.489 61.679 63.200 -0.053 0.000 0.769 12 S HN 0.322 nan 8.310 nan 0.000 0.529 13 T N -1.870 112.655 114.554 -0.047 0.000 2.978 13 T HA 0.260 4.612 4.350 0.004 0.000 0.248 13 T C 0.460 175.171 174.700 0.018 0.000 1.018 13 T CA -0.496 61.575 62.100 -0.048 0.000 1.026 13 T CB -0.514 68.299 68.868 -0.091 0.000 1.032 13 T HN 0.164 nan 8.240 nan 0.000 0.485 14 N N 2.222 120.937 118.700 0.025 0.000 2.407 14 N HA 0.217 4.960 4.740 0.004 0.000 0.250 14 N C 0.072 175.604 175.510 0.038 0.000 1.236 14 N CA 0.006 53.085 53.050 0.047 0.000 0.879 14 N CB 0.356 38.871 38.487 0.048 0.000 1.088 14 N HN 0.415 nan 8.380 nan 0.000 0.450 15 L N 2.769 124.015 121.223 0.038 0.000 2.472 15 L HA 0.126 4.468 4.340 0.004 0.000 0.260 15 L C -1.003 175.891 176.870 0.040 0.000 1.209 15 L CA -1.259 53.590 54.840 0.015 0.000 0.817 15 L CB 0.107 42.148 42.059 -0.031 0.000 1.106 15 L HN 0.374 nan 8.230 nan 0.000 0.479 16 P HA -0.031 nan 4.420 nan 0.000 0.233 16 P C -0.411 176.937 177.300 0.080 0.000 1.167 16 P CA 0.575 63.701 63.100 0.043 0.000 0.770 16 P CB 0.317 32.031 31.700 0.024 0.000 0.837 17 S N -3.161 112.575 115.700 0.060 0.000 2.588 17 S HA 0.325 4.797 4.470 0.004 0.000 0.269 17 S C -1.085 173.457 174.600 -0.097 0.000 1.157 17 S CA -1.013 57.234 58.200 0.079 0.000 0.824 17 S CB 0.418 63.640 63.200 0.036 0.000 1.126 17 S HN -0.045 nan 8.310 nan 0.000 0.464 18 Y N 1.790 121.756 120.300 -0.556 0.000 2.811 18 Y HA 0.323 4.876 4.550 0.004 0.000 0.334 18 Y C 1.636 177.134 175.900 -0.669 0.000 1.247 18 Y CA 2.049 59.662 58.100 -0.812 0.000 1.526 18 Y CB -0.125 37.750 38.460 -0.975 0.000 1.284 18 Y HN 1.747 nan 8.280 nan 0.000 0.586 19 G N 4.262 112.417 108.800 -1.075 0.000 2.168 19 G HA2 -0.444 3.518 3.960 0.004 0.000 0.263 19 G HA3 -0.444 3.518 3.960 0.004 0.000 0.263 19 G C 0.616 175.062 174.900 -0.756 0.000 0.977 19 G CA 0.609 44.761 45.100 -1.580 0.000 0.659 19 G HN 1.235 nan 8.290 nan 0.000 0.533 20 N N -1.687 116.756 118.700 -0.429 0.000 2.714 20 N HA -0.070 4.672 4.740 0.004 0.000 0.250 20 N C 1.911 177.335 175.510 -0.142 0.000 1.117 20 N CA 2.824 55.748 53.050 -0.211 0.000 0.719 20 N CB -1.171 37.225 38.487 -0.151 0.000 1.081 20 N HN 2.282 nan 8.380 nan 0.000 0.557 21 G N -2.518 106.180 108.800 -0.170 0.000 2.205 21 G HA2 -0.254 3.708 3.960 0.004 0.000 0.261 21 G HA3 -0.254 3.708 3.960 0.004 0.000 0.261 21 G C 0.987 175.866 174.900 -0.035 0.000 0.980 21 G CA 1.174 46.231 45.100 -0.072 0.000 0.632 21 G HN 1.283 nan 8.290 nan 0.000 0.533 22 A N -0.667 122.119 122.820 -0.057 0.000 2.030 22 A HA 0.679 5.002 4.320 0.004 0.000 0.215 22 A C 0.746 178.487 177.584 0.261 0.000 1.164 22 A CA 1.606 53.713 52.037 0.117 0.000 0.697 22 A CB -0.109 19.017 19.000 0.210 0.000 0.827 22 A HN 1.598 nan 8.150 nan 0.000 0.457 23 F N -2.489 117.518 119.950 0.096 0.000 2.662 23 F HA 0.730 5.259 4.527 0.003 0.000 0.312 23 F C -0.439 175.499 175.800 0.230 0.000 1.113 23 F CA -0.690 57.394 58.000 0.140 0.000 0.951 23 F CB 1.072 40.159 39.000 0.146 0.000 1.344 23 F HN -0.018 nan 8.300 nan 0.000 0.462 24 S N 1.143 117.074 115.700 0.385 0.000 2.618 24 S HA 0.751 5.223 4.470 0.004 0.000 0.277 24 S C -1.847 172.877 174.600 0.207 0.000 1.138 24 S CA -0.857 57.454 58.200 0.187 0.000 0.844 24 S CB 1.879 65.129 63.200 0.083 0.000 1.127 24 S HN 1.057 nan 8.310 nan 0.000 0.474 25 L N 2.013 123.161 121.223 -0.126 0.000 2.260 25 L HA 0.810 5.153 4.340 0.004 0.000 0.289 25 L C -0.156 176.823 176.870 0.182 0.000 1.057 25 L CA 0.746 55.596 54.840 0.018 0.000 0.811 25 L CB 0.658 42.580 42.059 -0.227 0.000 1.184 25 L HN 0.964 nan 8.230 nan 0.000 0.429 26 S N 3.225 118.990 115.700 0.108 0.000 2.643 26 S HA 0.854 5.326 4.470 0.004 0.000 0.270 26 S C -0.812 173.406 174.600 -0.636 0.000 1.166 26 S CA -0.238 57.986 58.200 0.040 0.000 0.815 26 S CB 1.018 64.271 63.200 0.089 0.000 1.139 26 S HN 1.029 nan 8.310 nan 0.000 0.472 27 A N 2.676 125.077 122.820 -0.698 0.000 2.448 27 A HA 0.554 4.876 4.320 0.004 0.000 0.239 27 A C -2.241 175.026 177.584 -0.528 0.000 1.080 27 A CA -0.588 50.850 52.037 -0.998 0.000 0.779 27 A CB -0.852 17.962 19.000 -0.311 0.000 1.026 27 A HN 0.613 nan 8.150 nan 0.000 0.499 28 P HA 0.069 nan 4.420 nan 0.000 0.269 28 P C -0.432 176.845 177.300 -0.040 0.000 1.215 28 P CA 0.075 63.087 63.100 -0.147 0.000 0.780 28 P CB 0.203 31.853 31.700 -0.082 0.000 0.898 29 H N 1.105 120.135 119.070 -0.067 0.000 3.004 29 H HA 0.164 4.722 4.556 0.004 0.000 0.316 29 H C -0.725 174.588 175.328 -0.025 0.000 1.014 29 H CA 0.272 56.298 56.048 -0.035 0.000 1.454 29 H CB -0.127 29.623 29.762 -0.019 0.000 1.472 29 H HN -0.023 nan 8.280 nan 0.000 0.571 30 V N 9.215 128.833 119.914 -0.494 0.000 2.293 30 V HA 0.239 4.361 4.120 0.004 0.000 0.275 30 V C -2.049 173.691 176.094 -0.591 0.000 1.021 30 V CA -1.787 60.259 62.300 -0.424 0.000 0.815 30 V CB 0.801 32.515 31.823 -0.181 0.000 1.025 30 V HN 0.840 nan 8.190 nan 0.000 0.448 31 P HA 0.200 nan 4.420 nan 0.000 0.262 31 P C 1.116 178.333 177.300 -0.138 0.000 1.182 31 P CA 1.335 64.257 63.100 -0.296 0.000 0.761 31 P CB 0.655 32.307 31.700 -0.079 0.000 0.795 32 G N 2.610 111.372 108.800 -0.063 0.000 2.179 32 G HA2 -0.325 3.638 3.960 0.004 0.000 0.260 32 G HA3 -0.325 3.638 3.960 0.004 0.000 0.260 32 G C 1.043 175.921 174.900 -0.037 0.000 0.977 32 G CA 0.349 45.431 45.100 -0.031 0.000 0.641 32 G HN 0.714 nan 8.290 nan 0.000 0.533 33 A N -0.020 122.762 122.820 -0.063 0.000 2.167 33 A HA 0.585 4.907 4.320 0.004 0.000 0.214 33 A C 2.354 179.926 177.584 -0.020 0.000 1.151 33 A CA 1.924 53.934 52.037 -0.044 0.000 0.735 33 A CB -0.437 18.526 19.000 -0.063 0.000 0.802 33 A HN 2.663 nan 8.150 nan 0.000 0.467 34 G N -0.853 107.942 108.800 -0.008 0.000 2.660 34 G HA2 -0.032 3.930 3.960 0.004 0.000 0.215 34 G HA3 -0.032 3.930 3.960 0.004 0.000 0.215 34 G C -2.654 172.254 174.900 0.015 0.000 1.345 34 G CA -0.482 44.622 45.100 0.007 0.000 0.877 34 G HN 0.351 nan 8.290 nan 0.000 0.549 35 P HA 0.445 nan 4.420 nan 0.000 0.269 35 P C 0.028 177.342 177.300 0.022 0.000 1.215 35 P CA -0.554 62.562 63.100 0.026 0.000 0.780 35 P CB 0.507 32.220 31.700 0.022 0.000 0.898 36 L N 3.273 124.515 121.223 0.032 0.000 2.360 36 L HA 0.249 4.591 4.340 0.004 0.000 0.276 36 L C -0.854 176.032 176.870 0.026 0.000 1.121 36 L CA 0.333 55.190 54.840 0.029 0.000 0.845 36 L CB -0.599 41.484 42.059 0.040 0.000 1.143 36 L HN 0.195 nan 8.230 nan 0.000 0.452 37 L N 5.282 126.516 121.223 0.019 0.000 2.330 37 L HA 0.402 4.744 4.340 0.004 0.000 0.271 37 L C 1.100 177.972 176.870 0.004 0.000 1.013 37 L CA -0.812 54.033 54.840 0.008 0.000 0.816 37 L CB 1.616 43.672 42.059 -0.004 0.000 1.287 37 L HN 0.447 nan 8.230 nan 0.000 0.435 38 V N 1.395 121.296 119.914 -0.022 0.000 2.469 38 V HA -0.284 3.838 4.120 0.004 0.000 0.251 38 V C 2.215 178.256 176.094 -0.088 0.000 1.064 38 V CA 2.274 64.533 62.300 -0.068 0.000 1.066 38 V CB -0.091 31.666 31.823 -0.111 0.000 0.667 38 V HN 1.029 nan 8.190 nan 0.000 0.461 39 Q N -0.112 119.646 119.800 -0.070 0.000 2.135 39 Q HA -0.153 4.189 4.340 0.004 0.000 0.204 39 Q C 1.962 177.997 176.000 0.059 0.000 0.981 39 Q CA 2.698 58.474 55.803 -0.045 0.000 0.856 39 Q CB -0.591 28.119 28.738 -0.047 0.000 0.902 39 Q HN 0.531 nan 8.270 nan 0.000 0.425 40 V N -0.545 119.405 119.914 0.061 0.000 2.343 40 V HA -0.216 3.906 4.120 0.004 0.000 0.247 40 V C 2.257 178.468 176.094 0.195 0.000 1.051 40 V CA 1.620 63.984 62.300 0.107 0.000 1.036 40 V CB -0.541 31.320 31.823 0.064 0.000 0.654 40 V HN 0.278 nan 8.190 nan 0.000 0.451 41 V N -1.087 118.939 119.914 0.187 0.000 2.427 41 V HA -0.265 3.857 4.120 0.004 0.000 0.248 41 V C 2.188 178.563 176.094 0.468 0.000 1.051 41 V CA 2.131 64.645 62.300 0.356 0.000 1.048 41 V CB -0.850 31.156 31.823 0.304 0.000 0.666 41 V HN 0.622 nan 8.190 nan 0.000 0.456 42 Y N 1.286 121.576 120.300 -0.016 0.000 2.181 42 Y HA -0.246 4.307 4.550 0.004 0.000 0.288 42 Y C 2.735 178.729 175.900 0.157 0.000 1.146 42 Y CA 1.988 60.029 58.100 -0.098 0.000 1.164 42 Y CB -0.104 38.156 38.460 -0.335 0.000 0.982 42 Y HN 0.201 nan 8.280 nan 0.000 0.515 43 S N -0.056 115.832 115.700 0.314 0.000 2.387 43 S HA -0.154 4.319 4.470 0.004 0.000 0.226 43 S C 1.702 176.419 174.600 0.195 0.000 1.026 43 S CA 1.049 59.381 58.200 0.220 0.000 0.972 43 S CB -0.719 62.600 63.200 0.199 0.000 0.814 43 S HN 0.598 nan 8.310 nan 0.000 0.477 44 F N 1.704 121.740 119.950 0.145 0.000 2.126 44 F HA -0.092 4.438 4.527 0.004 0.000 0.299 44 F C 1.630 177.450 175.800 0.034 0.000 1.096 44 F CA 1.279 59.332 58.000 0.087 0.000 1.255 44 F CB -0.518 38.542 39.000 0.099 0.000 0.997 44 F HN 0.153 nan 8.300 nan 0.000 0.479 45 F N 0.166 120.072 119.950 -0.074 0.000 2.333 45 F HA -0.174 4.355 4.527 0.003 0.000 0.300 45 F C 2.394 178.042 175.800 -0.252 0.000 1.083 45 F CA 1.264 59.120 58.000 -0.240 0.000 1.395 45 F CB -0.447 38.529 39.000 -0.041 0.000 1.056 45 F HN 0.066 nan 8.300 nan 0.000 0.529 46 Q N 0.632 120.399 119.800 -0.054 0.000 2.435 46 Q HA -0.014 4.328 4.340 0.004 0.000 0.207 46 Q C 0.850 176.793 176.000 -0.095 0.000 0.956 46 Q CA 0.229 55.990 55.803 -0.070 0.000 0.917 46 Q CB -0.031 28.677 28.738 -0.051 0.000 0.997 46 Q HN 0.303 nan 8.270 nan 0.000 0.497 47 S N -1.424 114.168 115.700 -0.179 0.000 2.654 47 S HA 0.414 4.886 4.470 0.004 0.000 0.283 47 S C -2.049 172.423 174.600 -0.213 0.000 1.180 47 S CA -1.388 56.717 58.200 -0.158 0.000 1.021 47 S CB 1.363 64.483 63.200 -0.133 0.000 1.018 47 S HN -0.081 nan 8.310 nan 0.000 0.532 48 P HA -0.023 nan 4.420 nan 0.000 0.220 48 P C 0.849 178.065 177.300 -0.140 0.000 1.148 48 P CA 0.969 64.010 63.100 -0.098 0.000 0.803 48 P CB -0.223 31.453 31.700 -0.040 0.000 0.782 49 N N -0.027 118.578 118.700 -0.157 0.000 2.272 49 N HA -0.182 4.560 4.740 0.004 0.000 0.185 49 N C 1.572 176.924 175.510 -0.264 0.000 1.014 49 N CA 1.464 54.448 53.050 -0.110 0.000 0.870 49 N CB -0.512 38.009 38.487 0.056 0.000 0.975 49 N HN 0.275 nan 8.380 nan 0.000 0.433 50 M N 0.006 119.175 119.600 -0.719 0.000 2.159 50 M HA -0.022 4.461 4.480 0.004 0.000 0.263 50 M C 2.398 178.571 176.300 -0.212 0.000 1.063 50 M CA 1.331 56.132 55.300 -0.831 0.000 1.110 50 M CB -1.018 30.848 32.600 -1.223 0.000 1.374 50 M HN 0.105 nan 8.290 nan 0.000 0.411 51 C N 0.099 119.325 119.300 -0.124 0.000 2.476 51 C HA 0.036 4.498 4.460 0.004 0.000 0.278 51 C C 2.627 177.571 174.990 -0.077 0.000 1.274 51 C CA 0.696 59.689 59.018 -0.041 0.000 1.713 51 C CB -1.267 26.458 27.740 -0.026 0.000 2.039 51 C HN 0.739 nan 8.230 nan 0.000 0.484 52 L N 1.533 122.725 121.223 -0.052 0.000 2.083 52 L HA -0.114 4.228 4.340 0.004 0.000 0.209 52 L C 2.540 179.416 176.870 0.011 0.000 1.083 52 L CA 2.479 57.303 54.840 -0.026 0.000 0.752 52 L CB -1.236 40.818 42.059 -0.007 0.000 0.899 52 L HN 0.497 nan 8.230 nan 0.000 0.433 53 Q N -0.262 119.576 119.800 0.063 0.000 2.050 53 Q HA -0.147 4.195 4.340 0.004 0.000 0.202 53 Q C 2.181 178.254 176.000 0.122 0.000 0.980 53 Q CA 2.306 58.187 55.803 0.129 0.000 0.840 53 Q CB -0.532 28.376 28.738 0.283 0.000 0.898 53 Q HN 0.547 nan 8.270 nan 0.000 0.424 54 A N 0.302 123.200 122.820 0.129 0.000 1.883 54 A HA -0.166 4.156 4.320 0.004 0.000 0.217 54 A C 2.176 179.772 177.584 0.019 0.000 1.186 54 A CA 1.670 53.805 52.037 0.163 0.000 0.624 54 A CB -0.930 18.148 19.000 0.130 0.000 0.822 54 A HN 0.471 nan 8.150 nan 0.000 0.444 55 L N -0.822 120.355 121.223 -0.078 0.000 2.046 55 L HA -0.165 4.177 4.340 0.004 0.000 0.208 55 L C 2.753 179.607 176.870 -0.026 0.000 1.077 55 L CA 1.762 56.555 54.840 -0.078 0.000 0.747 55 L CB -0.848 41.152 42.059 -0.099 0.000 0.896 55 L HN 0.345 nan 8.230 nan 0.000 0.432 56 T N -1.151 113.397 114.554 -0.009 0.000 2.821 56 T HA -0.192 4.160 4.350 0.004 0.000 0.267 56 T C 1.897 176.584 174.700 -0.023 0.000 1.046 56 T CA 1.071 63.167 62.100 -0.006 0.000 1.139 56 T CB -0.120 68.751 68.868 0.005 0.000 0.871 56 T HN 0.378 nan 8.240 nan 0.000 0.454 57 Q N 0.390 120.176 119.800 -0.024 0.000 2.084 57 Q HA -0.013 4.330 4.340 0.004 0.000 0.202 57 Q C 2.368 178.287 176.000 -0.134 0.000 0.978 57 Q CA 1.113 56.831 55.803 -0.143 0.000 0.844 57 Q CB -0.380 28.308 28.738 -0.082 0.000 0.898 57 Q HN 0.478 nan 8.270 nan 0.000 0.426 58 L N 0.522 121.730 121.223 -0.024 0.000 2.017 58 L HA -0.201 4.141 4.340 0.004 0.000 0.208 58 L C 2.274 179.191 176.870 0.079 0.000 1.073 58 L CA 1.266 56.122 54.840 0.026 0.000 0.745 58 L CB -0.451 41.610 42.059 0.004 0.000 0.894 58 L HN 0.261 nan 8.230 nan 0.000 0.432 59 E N 0.066 120.294 120.200 0.047 0.000 2.085 59 E HA -0.233 4.119 4.350 0.004 0.000 0.194 59 E C 1.761 178.392 176.600 0.051 0.000 0.994 59 E CA 1.408 57.843 56.400 0.059 0.000 0.801 59 E CB -0.092 29.624 29.700 0.027 0.000 0.743 59 E HN 0.478 nan 8.360 nan 0.000 0.453 60 D N -0.044 120.364 120.400 0.015 0.000 2.117 60 D HA -0.159 4.484 4.640 0.004 0.000 0.198 60 D C 1.705 178.020 176.300 0.024 0.000 0.982 60 D CA 0.870 54.866 54.000 -0.007 0.000 0.828 60 D CB -0.359 40.410 40.800 -0.051 0.000 0.967 60 D HN 0.209 nan 8.370 nan 0.000 0.464 61 Y N 1.140 121.399 120.300 -0.069 0.000 2.181 61 Y HA -0.125 4.427 4.550 0.004 0.000 0.288 61 Y C 2.203 178.206 175.900 0.171 0.000 1.146 61 Y CA 1.178 59.305 58.100 0.044 0.000 1.164 61 Y CB -0.183 38.221 38.460 -0.093 0.000 0.982 61 Y HN -0.106 nan 8.280 nan 0.000 0.515 62 I N 0.075 120.805 120.570 0.267 0.000 2.226 62 I HA -0.315 3.857 4.170 0.004 0.000 0.245 62 I C 2.310 178.477 176.117 0.084 0.000 1.100 62 I CA 1.499 62.929 61.300 0.217 0.000 1.374 62 I CB -0.347 37.793 38.000 0.234 0.000 1.057 62 I HN 0.141 nan 8.210 nan 0.000 0.413 63 K N 0.589 121.011 120.400 0.037 0.000 2.097 63 K HA -0.225 4.097 4.320 0.004 0.000 0.206 63 K C 2.176 178.730 176.600 -0.078 0.000 1.049 63 K CA 1.311 57.589 56.287 -0.015 0.000 0.933 63 K CB -0.054 32.433 32.500 -0.020 0.000 0.717 63 K HN 0.198 nan 8.250 nan 0.000 0.442 64 K N -0.225 120.092 120.400 -0.138 0.000 2.137 64 K HA -0.088 4.235 4.320 0.004 0.000 0.202 64 K C 1.422 177.738 176.600 -0.472 0.000 1.052 64 K CA 1.241 57.343 56.287 -0.309 0.000 0.961 64 K CB 0.153 32.408 32.500 -0.407 0.000 0.741 64 K HN 0.190 nan 8.250 nan 0.000 0.452 65 H N -1.295 117.604 119.070 -0.285 0.000 2.604 65 H HA 0.299 4.858 4.556 0.004 0.000 0.273 65 H C 0.073 175.356 175.328 -0.074 0.000 0.971 65 H CA 0.589 56.484 56.048 -0.254 0.000 1.249 65 H CB 1.299 30.731 29.762 -0.549 0.000 1.449 65 H HN 0.382 nan 8.280 nan 0.000 0.512 66 G N 0.048 108.888 108.800 0.068 0.000 2.895 66 G HA2 0.016 3.978 3.960 0.004 0.000 0.686 66 G HA3 0.016 3.978 3.960 0.004 0.000 0.686 66 G C 0.698 175.696 174.900 0.164 0.000 1.108 66 G CA -0.211 44.942 45.100 0.089 0.000 0.761 66 G HN 0.476 nan 8.290 nan 0.000 0.611 67 A N 1.284 124.200 122.820 0.160 0.000 2.014 67 A HA 0.303 4.625 4.320 0.004 0.000 0.218 67 A C 2.573 180.314 177.584 0.261 0.000 1.163 67 A CA 2.465 54.656 52.037 0.257 0.000 0.652 67 A CB -0.370 18.736 19.000 0.177 0.000 0.808 67 A HN 2.287 nan 8.150 nan 0.000 0.449 68 S N -0.310 115.493 115.700 0.171 0.000 2.558 68 S HA 0.060 4.532 4.470 0.004 0.000 0.217 68 S C 0.354 175.042 174.600 0.146 0.000 0.975 68 S CA -0.278 58.015 58.200 0.155 0.000 0.912 68 S CB -0.616 62.645 63.200 0.102 0.000 0.776 68 S HN 0.570 nan 8.310 nan 0.000 0.526 69 N N 3.205 121.997 118.700 0.153 0.000 2.520 69 N HA 0.267 5.009 4.740 0.004 0.000 0.273 69 N C -2.079 173.521 175.510 0.149 0.000 1.155 69 N CA -1.563 51.572 53.050 0.140 0.000 0.967 69 N CB 0.808 39.384 38.487 0.148 0.000 1.092 69 N HN 0.028 nan 8.380 nan 0.000 0.457 70 P HA -0.176 nan 4.420 nan 0.000 0.215 70 P C 1.321 178.697 177.300 0.126 0.000 1.153 70 P CA 0.643 63.817 63.100 0.124 0.000 0.853 70 P CB 0.205 31.957 31.700 0.087 0.000 0.788 71 L N -0.739 120.555 121.223 0.118 0.000 2.083 71 L HA -0.134 4.208 4.340 0.004 0.000 0.209 71 L C 1.932 178.860 176.870 0.097 0.000 1.083 71 L CA 2.169 57.070 54.840 0.102 0.000 0.752 71 L CB -1.635 40.491 42.059 0.112 0.000 0.899 71 L HN -0.053 nan 8.230 nan 0.000 0.433 72 T N -0.206 114.461 114.554 0.188 0.000 2.746 72 T HA -0.149 4.203 4.350 0.004 0.000 0.267 72 T C 1.917 176.650 174.700 0.055 0.000 1.039 72 T CA 1.819 64.047 62.100 0.212 0.000 1.142 72 T CB -0.314 68.752 68.868 0.330 0.000 0.866 72 T HN 0.326 nan 8.240 nan 0.000 0.444 73 L N 0.561 121.829 121.223 0.073 0.000 2.141 73 L HA -0.075 4.267 4.340 0.004 0.000 0.209 73 L C 2.772 179.596 176.870 -0.076 0.000 1.094 73 L CA 1.164 55.994 54.840 -0.017 0.000 0.763 73 L CB -0.548 41.565 42.059 0.089 0.000 0.908 73 L HN 0.290 nan 8.230 nan 0.000 0.437 74 Q N -0.061 119.764 119.800 0.041 0.000 2.123 74 Q HA -0.111 4.231 4.340 0.004 0.000 0.199 74 Q C 2.322 178.276 176.000 -0.076 0.000 0.966 74 Q CA 1.169 57.007 55.803 0.059 0.000 0.845 74 Q CB 0.024 28.831 28.738 0.114 0.000 0.907 74 Q HN 0.504 nan 8.270 nan 0.000 0.439 75 I N 0.341 120.823 120.570 -0.147 0.000 2.226 75 I HA -0.284 3.888 4.170 0.004 0.000 0.245 75 I C 2.026 178.001 176.117 -0.238 0.000 1.100 75 I CA 1.160 62.294 61.300 -0.276 0.000 1.374 75 I CB -0.131 37.586 38.000 -0.472 0.000 1.057 75 I HN 0.217 nan 8.210 nan 0.000 0.413 76 I N -0.334 120.115 120.570 -0.202 0.000 2.252 76 I HA -0.301 3.872 4.170 0.004 0.000 0.245 76 I C 2.758 178.824 176.117 -0.085 0.000 1.102 76 I CA 1.371 62.554 61.300 -0.195 0.000 1.385 76 I CB -0.316 37.482 38.000 -0.337 0.000 1.064 76 I HN 0.180 nan 8.210 nan 0.000 0.414 77 S N -0.072 115.571 115.700 -0.095 0.000 2.368 77 S HA -0.180 4.293 4.470 0.004 0.000 0.224 77 S C 2.080 176.692 174.600 0.020 0.000 1.029 77 S CA 2.212 60.408 58.200 -0.007 0.000 0.988 77 S CB -0.293 62.687 63.200 -0.367 0.000 0.838 77 S HN 0.413 nan 8.310 nan 0.000 0.462 78 T N 2.304 116.845 114.554 -0.021 0.000 2.737 78 T HA -0.009 4.343 4.350 0.004 0.000 0.265 78 T C 1.727 176.501 174.700 0.124 0.000 1.038 78 T CA 1.478 63.611 62.100 0.056 0.000 1.144 78 T CB -0.550 68.315 68.868 -0.004 0.000 0.866 78 T HN 0.413 nan 8.240 nan 0.000 0.434 79 N N 1.201 119.868 118.700 -0.056 0.000 2.120 79 N HA 0.066 4.808 4.740 0.004 0.000 0.188 79 N C 1.791 177.451 175.510 0.249 0.000 1.024 79 N CA 0.858 53.864 53.050 -0.074 0.000 0.852 79 N CB -0.436 37.807 38.487 -0.406 0.000 1.003 79 N HN 0.365 nan 8.380 nan 0.000 0.424 80 I N 0.162 120.834 120.570 0.171 0.000 2.394 80 I HA -0.126 4.046 4.170 0.004 0.000 0.251 80 I C 2.233 178.511 176.117 0.268 0.000 1.136 80 I CA 0.929 62.364 61.300 0.225 0.000 1.425 80 I CB -0.579 37.531 38.000 0.183 0.000 1.079 80 I HN 0.164 nan 8.210 nan 0.000 0.425 81 G N 0.115 109.050 108.800 0.224 0.000 2.422 81 G HA2 -0.272 3.691 3.960 0.004 0.000 0.218 81 G HA3 -0.272 3.691 3.960 0.004 0.000 0.218 81 G C 1.539 176.345 174.900 -0.157 0.000 1.146 81 G CA 0.597 45.700 45.100 0.006 0.000 0.769 81 G HN 0.329 nan 8.290 nan 0.000 0.547 82 Y N -0.559 119.696 120.300 -0.075 0.000 2.224 82 Y HA -0.032 4.520 4.550 0.004 0.000 0.289 82 Y C 2.496 178.226 175.900 -0.284 0.000 1.146 82 Y CA 0.945 58.908 58.100 -0.228 0.000 1.182 82 Y CB -0.188 38.204 38.460 -0.114 0.000 0.983 82 Y HN 0.199 nan 8.280 nan 0.000 0.524 83 F N -1.659 118.321 119.950 0.051 0.000 2.186 83 F HA -0.251 4.278 4.527 0.003 0.000 0.299 83 F C 2.428 178.152 175.800 -0.127 0.000 1.090 83 F CA 0.913 58.929 58.000 0.027 0.000 1.307 83 F CB -0.658 38.379 39.000 0.061 0.000 1.019 83 F HN 0.066 nan 8.300 nan 0.000 0.489 84 C N -0.407 118.826 119.300 -0.112 0.000 2.429 84 C HA -0.179 4.284 4.460 0.004 0.000 0.277 84 C C 2.603 177.334 174.990 -0.430 0.000 1.262 84 C CA 1.367 60.203 59.018 -0.303 0.000 1.733 84 C CB -1.369 26.063 27.740 -0.514 0.000 2.010 84 C HN 0.524 nan 8.230 nan 0.000 0.483 85 N N 1.108 119.413 118.700 -0.659 0.000 2.084 85 N HA -0.093 4.649 4.740 0.004 0.000 0.190 85 N C 1.722 177.101 175.510 -0.217 0.000 1.030 85 N CA 1.908 54.738 53.050 -0.366 0.000 0.849 85 N CB -0.259 37.988 38.487 -0.400 0.000 1.012 85 N HN 0.420 nan 8.380 nan 0.000 0.423 86 A N -0.042 122.615 122.820 -0.271 0.000 1.877 86 A HA -0.167 4.155 4.320 0.004 0.000 0.216 86 A C 2.061 179.605 177.584 -0.067 0.000 1.186 86 A CA 2.067 53.996 52.037 -0.179 0.000 0.620 86 A CB -1.081 17.815 19.000 -0.173 0.000 0.822 86 A HN 0.498 nan 8.150 nan 0.000 0.443 87 D N -1.115 119.255 120.400 -0.050 0.000 2.144 87 D HA -0.173 4.469 4.640 0.004 0.000 0.199 87 D C 2.146 178.458 176.300 0.019 0.000 0.984 87 D CA 1.375 55.378 54.000 0.005 0.000 0.834 87 D CB -0.093 40.721 40.800 0.022 0.000 0.955 87 D HN 0.459 nan 8.370 nan 0.000 0.465 88 R N 0.090 120.598 120.500 0.013 0.000 2.091 88 R HA -0.152 4.191 4.340 0.004 0.000 0.238 88 R C 1.664 177.989 176.300 0.042 0.000 1.136 88 R CA 1.557 57.680 56.100 0.038 0.000 0.959 88 R CB -0.124 30.219 30.300 0.072 0.000 0.856 88 R HN 0.176 nan 8.270 nan 0.000 0.437 89 N N 0.706 119.440 118.700 0.056 0.000 2.188 89 N HA -0.136 4.607 4.740 0.004 0.000 0.184 89 N C 1.870 177.478 175.510 0.163 0.000 1.018 89 N CA 1.158 54.296 53.050 0.147 0.000 0.858 89 N CB -0.217 38.337 38.487 0.110 0.000 0.989 89 N HN 0.265 nan 8.380 nan 0.000 0.426 90 L N 0.287 121.565 121.223 0.092 0.000 2.046 90 L HA -0.110 4.232 4.340 0.004 0.000 0.208 90 L C 2.212 179.121 176.870 0.065 0.000 1.077 90 L CA 0.723 55.616 54.840 0.088 0.000 0.747 90 L CB -0.398 41.699 42.059 0.064 0.000 0.896 90 L HN -0.033 nan 8.230 nan 0.000 0.432 91 V N -0.033 119.903 119.914 0.037 0.000 2.358 91 V HA -0.262 3.860 4.120 0.004 0.000 0.246 91 V C 2.325 178.396 176.094 -0.038 0.000 1.047 91 V CA 1.546 63.855 62.300 0.014 0.000 1.035 91 V CB -0.297 31.535 31.823 0.015 0.000 0.658 91 V HN 0.346 nan 8.190 nan 0.000 0.452 92 L N -0.790 120.372 121.223 -0.102 0.000 2.141 92 L HA -0.059 4.283 4.340 0.004 0.000 0.209 92 L C 0.982 177.548 176.870 -0.507 0.000 1.094 92 L CA 1.051 55.698 54.840 -0.322 0.000 0.763 92 L CB -0.385 41.409 42.059 -0.442 0.000 0.908 92 L HN 0.461 nan 8.230 nan 0.000 0.437 93 H N -0.331 118.760 119.070 0.034 0.000 2.340 93 H HA 0.307 4.866 4.556 0.004 0.000 0.233 93 H C -2.311 173.044 175.328 0.046 0.000 1.435 93 H CA -2.258 53.814 56.048 0.040 0.000 1.389 93 H CB 0.034 29.823 29.762 0.046 0.000 1.491 93 H HN 0.030 nan 8.280 nan 0.000 0.518 94 P HA 0.101 nan 4.420 nan 0.000 0.271 94 P C 1.245 178.606 177.300 0.101 0.000 1.216 94 P CA 0.942 64.096 63.100 0.089 0.000 0.776 94 P CB 1.213 32.950 31.700 0.062 0.000 0.881 95 G N 2.552 111.409 108.800 0.096 0.000 2.284 95 G HA2 -0.219 3.743 3.960 0.004 0.000 0.216 95 G HA3 -0.219 3.743 3.960 0.004 0.000 0.216 95 G C 0.189 175.152 174.900 0.105 0.000 1.009 95 G CA -0.248 44.908 45.100 0.094 0.000 0.625 95 G HN 0.591 nan 8.290 nan 0.000 0.501 96 I N 3.038 123.680 120.570 0.120 0.000 2.754 96 I HA 0.428 4.600 4.170 0.004 0.000 0.285 96 I C 1.446 177.630 176.117 0.113 0.000 1.166 96 I CA 0.304 61.680 61.300 0.126 0.000 1.417 96 I CB 0.960 39.039 38.000 0.133 0.000 1.382 96 I HN 0.541 nan 8.210 nan 0.000 0.588 97 S N 5.206 120.981 115.700 0.125 0.000 2.584 97 S HA 0.092 4.564 4.470 0.004 0.000 0.270 97 S C 1.010 175.636 174.600 0.043 0.000 1.346 97 S CA -0.815 57.415 58.200 0.050 0.000 1.018 97 S CB 1.572 64.757 63.200 -0.025 0.000 0.899 97 S HN 0.506 nan 8.310 nan 0.000 0.542 98 V N 1.466 121.381 119.914 0.002 0.000 2.427 98 V HA -0.132 3.990 4.120 0.004 0.000 0.248 98 V C 1.962 178.096 176.094 0.068 0.000 1.051 98 V CA 2.022 64.348 62.300 0.044 0.000 1.048 98 V CB -1.488 30.361 31.823 0.043 0.000 0.666 98 V HN 0.947 nan 8.190 nan 0.000 0.456 99 Y N 1.355 121.575 120.300 -0.134 0.000 2.181 99 Y HA -0.235 4.317 4.550 0.004 0.000 0.288 99 Y C 2.432 178.315 175.900 -0.028 0.000 1.146 99 Y CA 2.025 60.017 58.100 -0.179 0.000 1.164 99 Y CB -0.163 38.122 38.460 -0.291 0.000 0.982 99 Y HN 0.304 nan 8.280 nan 0.000 0.515 100 D N 0.128 120.702 120.400 0.290 0.000 2.097 100 D HA -0.182 4.460 4.640 0.004 0.000 0.195 100 D C 2.280 178.645 176.300 0.108 0.000 0.989 100 D CA 1.471 55.685 54.000 0.356 0.000 0.827 100 D CB -0.572 40.498 40.800 0.448 0.000 0.966 100 D HN 0.486 nan 8.370 nan 0.000 0.456 101 A N 0.096 122.953 122.820 0.061 0.000 1.933 101 A HA -0.214 4.108 4.320 0.004 0.000 0.218 101 A C 2.121 179.644 177.584 -0.102 0.000 1.175 101 A CA 1.188 53.233 52.037 0.013 0.000 0.628 101 A CB -0.886 18.139 19.000 0.041 0.000 0.814 101 A HN 0.371 nan 8.150 nan 0.000 0.444 102 Y N -1.123 118.963 120.300 -0.357 0.000 2.420 102 Y HA -0.051 4.502 4.550 0.004 0.000 0.292 102 Y C 2.220 177.650 175.900 -0.784 0.000 1.119 102 Y CA 1.617 59.386 58.100 -0.552 0.000 1.229 102 Y CB 0.115 38.203 38.460 -0.621 0.000 1.026 102 Y HN 0.465 nan 8.280 nan 0.000 0.554 103 H N -1.549 117.156 119.070 -0.610 0.000 2.648 103 H HA 0.193 4.752 4.556 0.004 0.000 0.265 103 H C -0.666 174.130 175.328 -0.886 0.000 0.961 103 H CA 0.443 55.893 56.048 -0.997 0.000 1.185 103 H CB 0.415 29.098 29.762 -1.799 0.000 1.449 103 H HN 0.176 nan 8.280 nan 0.000 0.523 104 F N -0.438 119.482 119.950 -0.050 0.000 2.950 104 F HA 0.565 5.094 4.527 0.004 0.000 0.327 104 F C -0.238 175.524 175.800 -0.063 0.000 1.197 104 F CA -1.080 56.902 58.000 -0.029 0.000 0.954 104 F CB 0.299 39.306 39.000 0.012 0.000 1.442 104 F HN -0.050 nan 8.300 nan 0.000 0.509 105 A N 1.198 124.115 122.820 0.161 0.000 2.434 105 A HA 0.101 4.424 4.320 0.004 0.000 0.686 105 A C -0.836 176.754 177.584 0.009 0.000 0.139 105 A CA -0.581 51.483 52.037 0.044 0.000 0.029 105 A CB -1.029 17.982 19.000 0.019 0.000 3.971 105 A HN 0.509 nan 8.150 nan 0.000 0.548 106 K N 2.704 123.112 120.400 0.013 0.000 2.090 106 K HA 0.741 5.063 4.320 0.004 0.000 0.250 106 K C -1.708 174.890 176.600 -0.003 0.000 1.004 106 K CA -1.351 54.934 56.287 -0.003 0.000 0.919 106 K CB 0.239 32.742 32.500 0.006 0.000 1.045 106 K HN 0.692 nan 8.250 nan 0.000 0.471 107 P HA 0.193 nan 4.420 nan 0.000 0.318 107 P C -0.836 176.419 177.300 -0.075 0.000 1.309 107 P CA -0.589 62.488 63.100 -0.038 0.000 0.736 107 P CB 0.132 31.807 31.700 -0.042 0.000 1.440 108 A N 0.725 123.495 122.820 -0.082 0.000 2.511 108 A HA 0.254 4.576 4.320 0.004 0.000 0.242 108 A C -1.276 176.181 177.584 -0.212 0.000 1.069 108 A CA -0.788 51.172 52.037 -0.129 0.000 0.763 108 A CB -0.887 18.062 19.000 -0.086 0.000 1.001 108 A HN 0.411 nan 8.150 nan 0.000 0.498 109 P HA -0.068 nan 4.420 nan 0.000 0.223 109 P C 1.282 178.250 177.300 -0.553 0.000 1.151 109 P CA 1.160 63.871 63.100 -0.648 0.000 0.787 109 P CB 0.158 31.027 31.700 -1.385 0.000 0.788 110 S N -0.268 115.213 115.700 -0.366 0.000 2.507 110 S HA -0.065 4.407 4.470 0.004 0.000 0.235 110 S C 1.599 176.168 174.600 -0.053 0.000 0.988 110 S CA 0.842 58.980 58.200 -0.102 0.000 0.944 110 S CB -0.498 62.712 63.200 0.017 0.000 0.762 110 S HN 0.194 nan 8.310 nan 0.000 0.526 111 Q N -0.361 119.394 119.800 -0.075 0.000 2.360 111 Q HA 0.187 4.529 4.340 0.004 0.000 0.202 111 Q C -0.235 175.733 176.000 -0.054 0.000 0.915 111 Q CA -0.132 55.637 55.803 -0.057 0.000 0.943 111 Q CB -0.356 28.343 28.738 -0.064 0.000 1.064 111 Q HN 0.621 nan 8.270 nan 0.000 0.511 112 Y N 2.240 122.454 120.300 -0.142 0.000 2.805 112 Y HA -0.081 4.472 4.550 0.004 0.000 0.331 112 Y C -0.311 175.536 175.900 -0.087 0.000 1.241 112 Y CA 0.212 58.240 58.100 -0.120 0.000 1.546 112 Y CB 0.331 38.715 38.460 -0.128 0.000 1.248 112 Y HN -0.074 nan 8.280 nan 0.000 0.559 113 D N 5.348 125.251 120.400 -0.828 0.000 2.454 113 D HA 0.065 4.708 4.640 0.004 0.000 0.247 113 D C 0.175 176.069 176.300 -0.676 0.000 1.129 113 D CA -0.458 53.224 54.000 -0.530 0.000 0.877 113 D CB 0.214 40.817 40.800 -0.328 0.000 1.082 113 D HN 0.593 nan 8.370 nan 0.000 0.537 114 Y N 4.147 124.135 120.300 -0.519 0.000 2.181 114 Y HA -0.173 4.378 4.550 0.001 0.000 0.288 114 Y C 1.780 177.576 175.900 -0.173 0.000 1.146 114 Y CA 1.386 59.332 58.100 -0.257 0.000 1.164 114 Y CB 0.247 38.653 38.460 -0.090 0.000 0.982 114 Y HN 0.323 nan 8.280 nan 0.000 0.515 115 R N 0.076 120.555 120.500 -0.035 0.000 2.091 115 R HA -0.137 4.206 4.340 0.004 0.000 0.238 115 R C 2.527 178.734 176.300 -0.156 0.000 1.136 115 R CA 1.580 57.655 56.100 -0.041 0.000 0.959 115 R CB -1.510 28.779 30.300 -0.018 0.000 0.856 115 R HN 0.541 nan 8.270 nan 0.000 0.437 116 S N -0.969 114.611 115.700 -0.199 0.000 2.478 116 S HA 0.082 4.555 4.470 0.004 0.000 0.222 116 S C 1.819 176.281 174.600 -0.230 0.000 1.008 116 S CA 0.281 58.368 58.200 -0.188 0.000 0.928 116 S CB 0.156 63.260 63.200 -0.161 0.000 0.781 116 S HN 0.183 nan 8.310 nan 0.000 0.518 117 M N 2.184 121.579 119.600 -0.341 0.000 2.331 117 M HA 0.234 4.717 4.480 0.004 0.000 0.266 117 M C 0.283 176.446 176.300 -0.229 0.000 1.055 117 M CA -0.275 54.848 55.300 -0.296 0.000 1.048 117 M CB 0.074 32.421 32.600 -0.421 0.000 1.460 117 M HN 0.373 nan 8.290 nan 0.000 0.519 118 N N 1.877 120.342 118.700 -0.392 0.000 2.441 118 N HA 0.114 4.857 4.740 0.004 0.000 0.251 118 N C -0.903 174.500 175.510 -0.179 0.000 1.242 118 N CA 0.614 53.442 53.050 -0.370 0.000 0.898 118 N CB 1.013 38.867 38.487 -1.055 0.000 1.100 118 N HN 0.201 nan 8.380 nan 0.000 0.443 119 M N 0.999 120.570 119.600 -0.048 0.000 2.598 119 M HA 0.211 4.693 4.480 0.004 0.000 0.317 119 M C 0.749 177.000 176.300 -0.082 0.000 1.179 119 M CA -0.964 54.310 55.300 -0.045 0.000 0.936 119 M CB 1.940 34.547 32.600 0.012 0.000 1.713 119 M HN 0.371 nan 8.290 nan 0.000 0.460 120 K N 0.510 120.858 120.400 -0.088 0.000 2.228 120 K HA 0.073 4.395 4.320 0.004 0.000 0.202 120 K C 0.143 176.717 176.600 -0.044 0.000 1.051 120 K CA 0.975 57.196 56.287 -0.110 0.000 0.960 120 K CB 0.053 32.511 32.500 -0.071 0.000 0.743 120 K HN 0.613 nan 8.250 nan 0.000 0.458 121 Q N 0.247 120.047 119.800 0.001 0.000 2.243 121 Q HA 0.351 4.693 4.340 0.004 0.000 0.252 121 Q C -0.277 175.764 176.000 0.068 0.000 0.909 121 Q CA -0.116 55.711 55.803 0.040 0.000 0.922 121 Q CB 1.474 30.233 28.738 0.034 0.000 1.215 121 Q HN 0.041 nan 8.270 nan 0.000 0.427 122 M N 0.689 120.341 119.600 0.087 0.000 2.472 122 M HA 0.168 4.651 4.480 0.004 0.000 0.331 122 M C 1.115 177.456 176.300 0.068 0.000 1.170 122 M CA -0.384 54.961 55.300 0.075 0.000 1.009 122 M CB 1.823 34.446 32.600 0.039 0.000 1.672 122 M HN 0.779 nan 8.290 nan 0.000 0.453 123 S N 0.460 116.192 115.700 0.054 0.000 2.402 123 S HA 0.025 4.497 4.470 0.004 0.000 0.229 123 S C 1.427 176.080 174.600 0.088 0.000 1.021 123 S CA 1.011 59.251 58.200 0.065 0.000 0.974 123 S CB -0.365 62.870 63.200 0.058 0.000 0.800 123 S HN 1.184 nan 8.310 nan 0.000 0.484 124 G N 1.224 110.081 108.800 0.094 0.000 2.195 124 G HA2 -0.263 3.700 3.960 0.004 0.000 0.246 124 G HA3 -0.263 3.700 3.960 0.004 0.000 0.246 124 G C 0.164 175.147 174.900 0.138 0.000 0.984 124 G CA 0.207 45.406 45.100 0.165 0.000 0.633 124 G HN 0.627 nan 8.290 nan 0.000 0.525 125 N N 0.047 118.802 118.700 0.091 0.000 2.366 125 N HA 0.378 5.120 4.740 0.004 0.000 0.277 125 N C 2.244 177.798 175.510 0.074 0.000 1.275 125 N CA 0.502 53.599 53.050 0.078 0.000 0.964 125 N CB 1.133 39.657 38.487 0.061 0.000 1.167 125 N HN 0.622 nan 8.380 nan 0.000 0.568 126 V N -1.539 118.408 119.914 0.055 0.000 2.913 126 V HA -0.103 4.020 4.120 0.004 0.000 0.260 126 V C 1.870 178.027 176.094 0.105 0.000 1.098 126 V CA 2.037 64.367 62.300 0.050 0.000 1.121 126 V CB -1.617 30.199 31.823 -0.012 0.000 0.714 126 V HN 0.769 nan 8.190 nan 0.000 0.487 127 T N -3.018 111.618 114.554 0.137 0.000 3.072 127 T HA -0.105 4.247 4.350 0.004 0.000 0.266 127 T C 1.680 176.494 174.700 0.190 0.000 1.127 127 T CA 1.433 63.715 62.100 0.302 0.000 1.107 127 T CB -0.741 68.236 68.868 0.182 0.000 0.910 127 T HN 0.523 nan 8.240 nan 0.000 0.513 128 T N 2.858 117.432 114.554 0.033 0.000 2.788 128 T HA -0.005 4.348 4.350 0.004 0.000 0.268 128 T C -0.606 173.939 174.700 -0.258 0.000 1.044 128 T CA 1.130 63.142 62.100 -0.147 0.000 1.139 128 T CB -1.201 67.502 68.868 -0.275 0.000 0.867 128 T HN 0.406 nan 8.240 nan 0.000 0.454 129 P HA 0.060 nan 4.420 nan 0.000 0.217 129 P C 1.396 178.615 177.300 -0.135 0.000 1.150 129 P CA 0.847 63.885 63.100 -0.102 0.000 0.832 129 P CB -0.145 31.551 31.700 -0.007 0.000 0.787 130 I N -1.498 118.965 120.570 -0.178 0.000 2.439 130 I HA -0.147 4.026 4.170 0.004 0.000 0.251 130 I C 2.025 178.029 176.117 -0.188 0.000 1.139 130 I CA 1.065 62.210 61.300 -0.259 0.000 1.438 130 I CB -0.541 37.093 38.000 -0.609 0.000 1.085 130 I HN -0.173 nan 8.210 nan 0.000 0.427 131 V N 1.236 121.068 119.914 -0.137 0.000 2.427 131 V HA -0.234 3.888 4.120 0.004 0.000 0.248 131 V C 2.735 178.581 176.094 -0.412 0.000 1.051 131 V CA 1.836 63.995 62.300 -0.235 0.000 1.048 131 V CB -0.866 30.869 31.823 -0.146 0.000 0.666 131 V HN 0.470 nan 8.190 nan 0.000 0.456 132 A N -0.198 122.442 122.820 -0.299 0.000 1.969 132 A HA -0.161 4.161 4.320 0.004 0.000 0.218 132 A C 2.133 179.447 177.584 -0.450 0.000 1.169 132 A CA 1.835 53.675 52.037 -0.328 0.000 0.635 132 A CB -0.451 18.363 19.000 -0.311 0.000 0.810 132 A HN 0.461 nan 8.150 nan 0.000 0.445 133 L N -0.311 120.765 121.223 -0.245 0.000 2.056 133 L HA 0.022 4.364 4.340 0.004 0.000 0.207 133 L C 2.640 179.341 176.870 -0.282 0.000 1.078 133 L CA 1.973 56.741 54.840 -0.119 0.000 0.749 133 L CB -0.792 41.218 42.059 -0.081 0.000 0.901 133 L HN 0.324 nan 8.230 nan 0.000 0.433 134 A N -0.901 121.670 122.820 -0.416 0.000 1.917 134 A HA -0.314 4.008 4.320 0.004 0.000 0.219 134 A C 2.131 179.431 177.584 -0.473 0.000 1.182 134 A CA 2.253 53.933 52.037 -0.596 0.000 0.633 134 A CB -1.225 17.667 19.000 -0.180 0.000 0.819 134 A HN 0.742 nan 8.150 nan 0.000 0.448 135 H N -3.614 115.330 119.070 -0.210 0.000 2.423 135 H HA -0.103 4.456 4.556 0.005 0.000 0.297 135 H C 1.960 177.097 175.328 -0.317 0.000 1.075 135 H CA 1.365 57.227 56.048 -0.311 0.000 1.342 135 H CB -0.180 29.180 29.762 -0.669 0.000 1.395 135 H HN 0.679 nan 8.280 nan 0.000 0.530 136 Y N 1.659 121.915 120.300 -0.074 0.000 2.128 136 Y HA -0.254 4.300 4.550 0.006 0.000 0.284 136 Y C 1.987 177.823 175.900 -0.105 0.000 1.154 136 Y CA 1.461 59.640 58.100 0.131 0.000 1.149 136 Y CB -0.437 38.194 38.460 0.285 0.000 0.976 136 Y HN 0.072 nan 8.280 nan 0.000 0.505 137 L N -1.895 119.036 121.223 -0.485 0.000 2.093 137 L HA -0.185 4.157 4.340 0.004 0.000 0.208 137 L C 1.574 178.037 176.870 -0.677 0.000 1.085 137 L CA 1.009 55.340 54.840 -0.849 0.000 0.755 137 L CB -0.439 40.665 42.059 -1.591 0.000 0.904 137 L HN 0.370 nan 8.230 nan 0.000 0.435 138 W N -1.574 119.541 121.300 -0.308 0.000 2.555 138 W HA 0.356 5.016 4.660 0.001 0.000 0.324 138 W C 1.833 178.245 176.519 -0.179 0.000 0.973 138 W CA 0.254 57.365 57.345 -0.390 0.000 1.481 138 W CB -0.641 28.262 29.460 -0.930 0.000 1.064 138 W HN 0.020 nan 8.180 nan 0.000 0.543 139 G N 1.070 109.917 108.800 0.078 0.000 2.813 139 G HA2 -0.191 3.771 3.960 0.004 0.000 0.209 139 G HA3 -0.191 3.771 3.960 0.004 0.000 0.209 139 G C 0.819 175.757 174.900 0.063 0.000 1.150 139 G CA 0.695 45.883 45.100 0.148 0.000 0.785 139 G HN 0.172 nan 8.290 nan 0.000 0.535 140 N N -1.046 117.678 118.700 0.038 0.000 2.725 140 N HA -0.181 4.561 4.740 0.004 0.000 0.249 140 N C 1.402 176.940 175.510 0.047 0.000 1.103 140 N CA 1.733 54.806 53.050 0.039 0.000 0.707 140 N CB -1.329 37.191 38.487 0.056 0.000 1.043 140 N HN 1.127 nan 8.380 nan 0.000 0.553 141 G N -2.714 106.126 108.800 0.067 0.000 2.176 141 G HA2 -0.099 3.863 3.960 0.004 0.000 0.253 141 G HA3 -0.099 3.863 3.960 0.004 0.000 0.253 141 G C 0.392 175.358 174.900 0.110 0.000 0.979 141 G CA 0.779 45.958 45.100 0.132 0.000 0.641 141 G HN 1.447 nan 8.290 nan 0.000 0.530 142 A N 0.187 123.020 122.820 0.021 0.000 2.531 142 A HA 0.510 4.832 4.320 0.004 0.000 0.236 142 A C 0.605 178.189 177.584 0.001 0.000 1.062 142 A CA 0.955 52.986 52.037 -0.010 0.000 0.760 142 A CB 0.226 19.189 19.000 -0.062 0.000 0.995 142 A HN 0.782 nan 8.150 nan 0.000 0.501 143 E N 1.004 121.229 120.200 0.042 0.000 2.398 143 E HA 0.252 4.604 4.350 0.004 0.000 0.263 143 E C -0.006 176.608 176.600 0.022 0.000 1.046 143 E CA -0.234 56.222 56.400 0.092 0.000 0.908 143 E CB 0.429 30.174 29.700 0.076 0.000 0.963 143 E HN 0.598 nan 8.360 nan 0.000 0.431 144 R N 1.190 121.753 120.500 0.104 0.000 2.960 144 R HA 0.535 4.877 4.340 0.004 0.000 0.249 144 R C -0.814 175.559 176.300 0.122 0.000 1.192 144 R CA -0.800 55.324 56.100 0.041 0.000 1.035 144 R CB 1.521 31.849 30.300 0.047 0.000 1.234 144 R HN 0.716 nan 8.270 nan 0.000 0.493 145 S N -1.454 114.314 115.700 0.112 0.000 2.579 145 S HA 0.648 5.121 4.470 0.004 0.000 0.272 145 S C -1.195 173.501 174.600 0.160 0.000 1.141 145 S CA -0.805 57.480 58.200 0.142 0.000 0.843 145 S CB 1.946 65.205 63.200 0.097 0.000 1.122 145 S HN 0.357 nan 8.310 nan 0.000 0.468 146 V N 1.775 121.802 119.914 0.189 0.000 2.808 146 V HA 0.531 4.653 4.120 0.004 0.000 0.308 146 V C -0.979 175.207 176.094 0.153 0.000 1.099 146 V CA -0.784 61.627 62.300 0.184 0.000 0.920 146 V CB 1.845 33.834 31.823 0.278 0.000 1.014 146 V HN 1.083 nan 8.190 nan 0.000 0.425 147 N N 4.488 123.260 118.700 0.121 0.000 2.530 147 N HA 0.142 4.884 4.740 0.004 0.000 0.273 147 N C 1.107 176.679 175.510 0.104 0.000 1.173 147 N CA 0.101 53.212 53.050 0.102 0.000 0.967 147 N CB 1.495 40.032 38.487 0.083 0.000 1.109 147 N HN 0.898 nan 8.380 nan 0.000 0.453 148 I N 3.127 123.751 120.570 0.090 0.000 2.423 148 I HA -0.263 3.909 4.170 0.004 0.000 0.254 148 I C 1.786 177.949 176.117 0.076 0.000 1.151 148 I CA 1.140 62.486 61.300 0.078 0.000 1.421 148 I CB 0.016 38.053 38.000 0.061 0.000 1.079 148 I HN 0.672 nan 8.210 nan 0.000 0.431 149 A N 0.011 122.878 122.820 0.078 0.000 2.239 149 A HA -0.059 4.263 4.320 0.004 0.000 0.209 149 A C 1.395 179.031 177.584 0.088 0.000 1.171 149 A CA 0.912 52.998 52.037 0.080 0.000 0.768 149 A CB -0.390 18.657 19.000 0.078 0.000 0.790 149 A HN 0.488 nan 8.150 nan 0.000 0.478 150 N N -0.358 118.400 118.700 0.097 0.000 2.187 150 N HA 0.157 4.899 4.740 0.004 0.000 0.212 150 N C 0.863 176.447 175.510 0.122 0.000 1.152 150 N CA 0.317 53.431 53.050 0.106 0.000 0.872 150 N CB 0.427 38.978 38.487 0.107 0.000 1.025 150 N HN 0.759 nan 8.380 nan 0.000 0.514 151 I N -3.882 116.757 120.570 0.116 0.000 3.976 151 I HA 0.431 4.603 4.170 0.004 0.000 0.337 151 I C 0.769 176.952 176.117 0.110 0.000 1.359 151 I CA -0.269 61.100 61.300 0.114 0.000 1.098 151 I CB -0.014 38.030 38.000 0.074 0.000 1.027 151 I HN -0.077 nan 8.210 nan 0.000 0.394 152 G N 2.698 111.574 108.800 0.127 0.000 2.246 152 G HA2 -0.245 3.718 3.960 0.004 0.000 0.273 152 G HA3 -0.245 3.718 3.960 0.004 0.000 0.273 152 G C -0.018 175.030 174.900 0.246 0.000 1.055 152 G CA 0.038 45.234 45.100 0.161 0.000 0.851 152 G HN 0.460 nan 8.290 nan 0.000 0.500 153 L N -0.548 120.799 121.223 0.207 0.000 2.490 153 L HA 0.285 4.627 4.340 0.004 0.000 0.274 153 L C 0.894 177.889 176.870 0.208 0.000 1.201 153 L CA 0.553 55.552 54.840 0.264 0.000 0.869 153 L CB 0.575 42.693 42.059 0.099 0.000 1.123 153 L HN 0.160 nan 8.230 nan 0.000 0.484 154 K N 4.847 125.357 120.400 0.184 0.000 2.483 154 K HA 0.496 4.818 4.320 0.004 0.000 0.256 154 K C -1.159 175.419 176.600 -0.037 0.000 0.961 154 K CA -0.633 55.613 56.287 -0.068 0.000 0.873 154 K CB 1.858 34.135 32.500 -0.372 0.000 1.107 154 K HN 0.330 nan 8.250 nan 0.000 0.432 155 I N 2.217 122.796 120.570 0.015 0.000 2.336 155 I HA 0.197 4.369 4.170 0.004 0.000 0.292 155 I C 0.018 176.146 176.117 0.019 0.000 0.991 155 I CA -0.497 60.827 61.300 0.040 0.000 1.227 155 I CB 1.486 39.514 38.000 0.047 0.000 1.366 155 I HN 0.443 nan 8.210 nan 0.000 0.466 156 S N 8.629 124.327 115.700 -0.003 0.000 2.474 156 S HA 0.312 4.784 4.470 0.004 0.000 0.320 156 S C -1.630 172.918 174.600 -0.085 0.000 1.067 156 S CA -0.995 57.202 58.200 -0.006 0.000 1.127 156 S CB 1.356 64.549 63.200 -0.011 0.000 0.971 156 S HN 0.427 nan 8.310 nan 0.000 0.472 157 P HA -0.083 nan 4.420 nan 0.000 0.219 157 P C 1.358 178.445 177.300 -0.354 0.000 1.146 157 P CA 0.937 63.864 63.100 -0.288 0.000 0.808 157 P CB 0.086 31.650 31.700 -0.226 0.000 0.779 158 M N -1.148 118.332 119.600 -0.200 0.000 2.632 158 M HA -0.069 4.413 4.480 0.004 0.000 0.256 158 M C 1.033 177.224 176.300 -0.181 0.000 1.080 158 M CA 1.441 56.614 55.300 -0.213 0.000 1.084 158 M CB -0.821 31.747 32.600 -0.054 0.000 1.439 158 M HN -0.013 nan 8.290 nan 0.000 0.509 159 K N -0.256 120.038 120.400 -0.176 0.000 2.399 159 K HA 0.353 4.675 4.320 0.004 0.000 0.204 159 K C -0.076 176.408 176.600 -0.194 0.000 1.023 159 K CA 0.004 56.208 56.287 -0.137 0.000 1.127 159 K CB 0.880 33.338 32.500 -0.071 0.000 0.856 159 K HN 0.229 nan 8.250 nan 0.000 0.514 160 I N 1.708 122.088 120.570 -0.316 0.000 2.330 160 I HA 0.088 4.260 4.170 0.004 0.000 0.289 160 I C 0.613 176.558 176.117 -0.287 0.000 1.001 160 I CA -0.585 60.476 61.300 -0.398 0.000 1.193 160 I CB 1.398 38.983 38.000 -0.692 0.000 1.345 160 I HN 0.016 nan 8.210 nan 0.000 0.461 161 N N 3.817 122.409 118.700 -0.180 0.000 2.104 161 N HA -0.234 4.509 4.740 0.004 0.000 0.190 161 N C 1.585 176.992 175.510 -0.173 0.000 1.024 161 N CA 1.319 54.281 53.050 -0.146 0.000 0.853 161 N CB -0.073 38.362 38.487 -0.087 0.000 1.008 161 N HN 0.630 nan 8.380 nan 0.000 0.424 162 Q N 0.307 120.004 119.800 -0.172 0.000 2.084 162 Q HA -0.072 4.271 4.340 0.004 0.000 0.202 162 Q C 1.962 177.813 176.000 -0.249 0.000 0.978 162 Q CA 1.088 56.789 55.803 -0.169 0.000 0.844 162 Q CB -0.011 28.653 28.738 -0.122 0.000 0.898 162 Q HN 0.390 nan 8.270 nan 0.000 0.426 163 I N 0.344 120.712 120.570 -0.336 0.000 2.277 163 I HA -0.220 3.953 4.170 0.004 0.000 0.243 163 I C 2.578 178.428 176.117 -0.445 0.000 1.094 163 I CA 0.911 61.944 61.300 -0.445 0.000 1.393 163 I CB -0.313 37.328 38.000 -0.599 0.000 1.078 163 I HN 0.173 nan 8.210 nan 0.000 0.417 164 K N 1.058 121.232 120.400 -0.377 0.000 2.074 164 K HA -0.271 4.052 4.320 0.004 0.000 0.209 164 K C 1.596 178.034 176.600 -0.269 0.000 1.048 164 K CA 2.168 58.265 56.287 -0.316 0.000 0.926 164 K CB -0.076 32.286 32.500 -0.230 0.000 0.713 164 K HN 0.224 nan 8.250 nan 0.000 0.444 165 D N 0.530 120.789 120.400 -0.235 0.000 2.117 165 D HA -0.114 4.528 4.640 0.004 0.000 0.198 165 D C 1.935 178.100 176.300 -0.226 0.000 0.982 165 D CA 1.099 54.986 54.000 -0.188 0.000 0.828 165 D CB -0.103 40.609 40.800 -0.148 0.000 0.967 165 D HN 0.305 nan 8.370 nan 0.000 0.464 166 I N 0.575 120.956 120.570 -0.314 0.000 2.142 166 I HA -0.228 3.944 4.170 0.004 0.000 0.240 166 I C 2.377 178.233 176.117 -0.434 0.000 1.078 166 I CA 0.762 61.792 61.300 -0.451 0.000 1.343 166 I CB -0.206 37.379 38.000 -0.691 0.000 1.046 166 I HN -0.049 nan 8.210 nan 0.000 0.405 167 I N 0.711 121.020 120.570 -0.433 0.000 2.127 167 I HA -0.303 3.870 4.170 0.004 0.000 0.241 167 I C 2.453 178.445 176.117 -0.209 0.000 1.075 167 I CA 1.382 62.465 61.300 -0.362 0.000 1.334 167 I CB -0.509 37.191 38.000 -0.500 0.000 1.040 167 I HN 0.167 nan 8.210 nan 0.000 0.405 168 K N 0.821 121.108 120.400 -0.187 0.000 2.281 168 K HA -0.145 4.178 4.320 0.004 0.000 0.203 168 K C 2.157 178.704 176.600 -0.089 0.000 1.046 168 K CA 1.689 57.907 56.287 -0.115 0.000 0.938 168 K CB -0.558 31.877 32.500 -0.108 0.000 0.737 168 K HN 0.494 nan 8.250 nan 0.000 0.458 169 S N -0.481 115.153 115.700 -0.111 0.000 2.481 169 S HA -0.007 4.465 4.470 0.004 0.000 0.231 169 S C 1.579 176.162 174.600 -0.030 0.000 0.996 169 S CA 1.109 59.268 58.200 -0.068 0.000 0.942 169 S CB -0.128 63.026 63.200 -0.076 0.000 0.768 169 S HN 0.447 nan 8.310 nan 0.000 0.520 170 G N 0.486 109.268 108.800 -0.030 0.000 2.195 170 G HA2 -0.279 3.684 3.960 0.004 0.000 0.246 170 G HA3 -0.279 3.684 3.960 0.004 0.000 0.246 170 G C 0.241 175.172 174.900 0.051 0.000 0.984 170 G CA 0.157 45.263 45.100 0.011 0.000 0.633 170 G HN 1.622 nan 8.290 nan 0.000 0.525 171 V N -0.876 119.085 119.914 0.077 0.000 2.843 171 V HA 0.697 4.819 4.120 0.004 0.000 0.305 171 V C 0.806 177.059 176.094 0.265 0.000 1.065 171 V CA -0.602 61.816 62.300 0.196 0.000 1.116 171 V CB 1.698 33.729 31.823 0.347 0.000 0.968 171 V HN 0.596 nan 8.190 nan 0.000 0.487 172 V N 4.819 124.868 119.914 0.225 0.000 2.628 172 V HA 1.002 5.124 4.120 0.004 0.000 0.306 172 V C 0.726 176.906 176.094 0.144 0.000 1.045 172 V CA 0.733 63.156 62.300 0.205 0.000 0.905 172 V CB 0.893 32.785 31.823 0.114 0.000 0.997 172 V HN 1.687 nan 8.190 nan 0.000 0.436 173 G N 3.441 112.329 108.800 0.147 0.000 2.332 173 G HA2 0.235 4.197 3.960 0.004 0.000 0.265 173 G HA3 0.235 4.197 3.960 0.004 0.000 0.265 173 G C -0.782 174.070 174.900 -0.079 0.000 1.329 173 G CA -0.220 44.831 45.100 -0.082 0.000 0.949 173 G HN 0.620 nan 8.290 nan 0.000 0.476 174 T N 0.861 115.247 114.554 -0.280 0.000 2.812 174 T HA 0.665 5.018 4.350 0.004 0.000 0.282 174 T C -1.256 173.296 174.700 -0.247 0.000 0.990 174 T CA -0.024 62.019 62.100 -0.096 0.000 0.960 174 T CB 0.896 69.739 68.868 -0.041 0.000 0.948 174 T HN 0.444 nan 8.240 nan 0.000 0.438 175 F N 4.478 124.461 119.950 0.054 0.000 2.507 175 F HA 0.410 4.940 4.527 0.004 0.000 0.328 175 F C -2.164 173.677 175.800 0.067 0.000 1.136 175 F CA -2.548 55.480 58.000 0.047 0.000 0.930 175 F CB 1.949 40.968 39.000 0.031 0.000 1.166 175 F HN 0.284 nan 8.300 nan 0.000 0.436 176 P HA 0.170 nan 4.420 nan 0.000 0.271 176 P C -0.788 176.625 177.300 0.188 0.000 1.216 176 P CA -0.091 63.111 63.100 0.170 0.000 0.776 176 P CB 1.747 33.514 31.700 0.110 0.000 0.881 177 V N 2.001 122.034 119.914 0.197 0.000 2.604 177 V HA 0.547 4.669 4.120 0.004 0.000 0.305 177 V C 0.018 176.203 176.094 0.150 0.000 1.043 177 V CA -0.338 62.057 62.300 0.159 0.000 0.888 177 V CB 1.891 33.828 31.823 0.189 0.000 0.995 177 V HN 0.676 nan 8.190 nan 0.000 0.429 178 S N 2.823 118.586 115.700 0.106 0.000 2.720 178 S HA 0.745 5.217 4.470 0.004 0.000 0.278 178 S C -0.825 173.832 174.600 0.096 0.000 1.172 178 S CA -0.199 58.069 58.200 0.114 0.000 1.019 178 S CB 1.477 64.736 63.200 0.099 0.000 1.049 178 S HN 0.995 nan 8.310 nan 0.000 0.483 179 T N 3.019 117.645 114.554 0.121 0.000 2.769 179 T HA 0.585 4.937 4.350 0.004 0.000 0.306 179 T C -2.103 172.699 174.700 0.170 0.000 1.400 179 T CA -0.754 61.411 62.100 0.109 0.000 1.007 179 T CB 1.362 70.261 68.868 0.053 0.000 1.392 179 T HN 0.837 nan 8.240 nan 0.000 0.500 180 K N 1.494 121.956 120.400 0.105 0.000 2.328 180 K HA 0.859 5.181 4.320 0.004 0.000 0.246 180 K C -1.370 175.290 176.600 0.100 0.000 0.955 180 K CA -0.883 55.405 56.287 0.002 0.000 0.817 180 K CB 1.832 34.128 32.500 -0.340 0.000 1.208 180 K HN 0.571 nan 8.250 nan 0.000 0.432 181 F N -2.124 117.764 119.950 -0.102 0.000 2.650 181 F HA 0.369 4.899 4.527 0.005 0.000 0.310 181 F C -0.891 174.900 175.800 -0.016 0.000 1.112 181 F CA -1.014 56.948 58.000 -0.063 0.000 0.986 181 F CB 1.336 40.311 39.000 -0.041 0.000 1.285 181 F HN 0.618 nan 8.300 nan 0.000 0.440 182 T N -0.355 114.250 114.554 0.085 0.000 2.910 182 T HA 0.335 4.687 4.350 0.004 0.000 0.293 182 T C -1.020 173.797 174.700 0.195 0.000 1.015 182 T CA -0.316 61.811 62.100 0.044 0.000 1.094 182 T CB 1.065 69.950 68.868 0.028 0.000 0.968 182 T HN 0.965 nan 8.240 nan 0.000 0.521 183 H N 0.915 119.996 119.070 0.018 0.000 2.924 183 H HA 0.494 5.052 4.556 0.003 0.000 0.333 183 H C -1.285 174.063 175.328 0.033 0.000 0.979 183 H CA -0.745 55.361 56.048 0.097 0.000 1.326 183 H CB 1.381 31.200 29.762 0.096 0.000 1.600 183 H HN 0.948 nan 8.280 nan 0.000 0.520 184 A N 4.275 126.934 122.820 -0.269 0.000 2.621 184 A HA 0.154 4.476 4.320 0.004 0.000 0.329 184 A C 1.525 178.926 177.584 -0.305 0.000 1.458 184 A CA -0.010 51.902 52.037 -0.209 0.000 1.052 184 A CB -0.372 18.552 19.000 -0.127 0.000 1.142 184 A HN 0.855 nan 8.150 nan 0.000 0.523 185 T N -0.308 114.070 114.554 -0.293 0.000 2.881 185 T HA -0.103 4.249 4.350 0.004 0.000 0.270 185 T C 1.559 175.929 174.700 -0.550 0.000 1.068 185 T CA 1.692 63.529 62.100 -0.437 0.000 1.131 185 T CB -0.205 68.484 68.868 -0.298 0.000 0.871 185 T HN 0.659 nan 8.240 nan 0.000 0.479 186 G N 0.526 109.132 108.800 -0.323 0.000 2.920 186 G HA2 0.051 4.013 3.960 0.004 0.000 0.208 186 G HA3 0.051 4.013 3.960 0.004 0.000 0.208 186 G C 0.954 175.743 174.900 -0.185 0.000 1.159 186 G CA 0.168 45.120 45.100 -0.248 0.000 0.784 186 G HN 0.406 nan 8.290 nan 0.000 0.535 187 D N -0.395 119.908 120.400 -0.161 0.000 2.269 187 D HA -0.040 4.602 4.640 0.004 0.000 0.208 187 D C 1.523 177.858 176.300 0.057 0.000 0.963 187 D CA 0.904 54.890 54.000 -0.024 0.000 0.864 187 D CB 0.066 40.894 40.800 0.047 0.000 0.936 187 D HN 0.711 nan 8.370 nan 0.000 0.505 188 Y N -3.181 117.092 120.300 -0.046 0.000 2.648 188 Y HA 0.358 4.910 4.550 0.004 0.000 0.270 188 Y C -0.245 175.654 175.900 -0.002 0.000 1.043 188 Y CA -0.808 57.283 58.100 -0.016 0.000 1.238 188 Y CB 0.042 38.501 38.460 -0.002 0.000 1.385 188 Y HN -0.287 nan 8.280 nan 0.000 0.569 189 N N 1.416 119.790 118.700 -0.544 0.000 2.576 189 N HA 0.159 4.901 4.740 0.004 0.000 0.269 189 N C 0.111 175.491 175.510 -0.215 0.000 1.058 189 N CA -0.166 52.678 53.050 -0.342 0.000 0.860 189 N CB 2.196 40.377 38.487 -0.509 0.000 1.249 189 N HN 0.185 nan 8.380 nan 0.000 0.525 190 V N 4.927 124.780 119.914 -0.102 0.000 2.626 190 V HA -0.086 4.036 4.120 0.004 0.000 0.252 190 V C 1.758 177.827 176.094 -0.042 0.000 1.067 190 V CA 1.176 63.434 62.300 -0.071 0.000 1.081 190 V CB -0.324 31.476 31.823 -0.039 0.000 0.686 190 V HN 0.602 nan 8.190 nan 0.000 0.468 191 I N -0.112 120.450 120.570 -0.013 0.000 2.235 191 I HA -0.107 4.065 4.170 0.004 0.000 0.241 191 I C 2.511 178.700 176.117 0.120 0.000 1.085 191 I CA 1.973 63.314 61.300 0.068 0.000 1.378 191 I CB -1.752 36.301 38.000 0.088 0.000 1.076 191 I HN 0.281 nan 8.210 nan 0.000 0.415 192 T N 0.927 115.477 114.554 -0.006 0.000 2.821 192 T HA -0.076 4.277 4.350 0.004 0.000 0.267 192 T C 1.903 176.396 174.700 -0.344 0.000 1.046 192 T CA 1.342 63.313 62.100 -0.216 0.000 1.139 192 T CB -0.631 68.116 68.868 -0.201 0.000 0.871 192 T HN 0.521 nan 8.240 nan 0.000 0.454 193 G N 1.081 109.742 108.800 -0.232 0.000 2.432 193 G HA2 -0.049 3.913 3.960 0.004 0.000 0.219 193 G HA3 -0.049 3.913 3.960 0.004 0.000 0.219 193 G C 1.790 176.610 174.900 -0.133 0.000 1.135 193 G CA 0.848 45.819 45.100 -0.215 0.000 0.767 193 G HN 0.573 nan 8.290 nan 0.000 0.550 194 A N 0.388 123.179 122.820 -0.048 0.000 1.933 194 A HA 0.035 4.357 4.320 0.004 0.000 0.218 194 A C 2.141 179.762 177.584 0.062 0.000 1.175 194 A CA 1.813 53.848 52.037 -0.004 0.000 0.628 194 A CB -0.480 18.547 19.000 0.046 0.000 0.814 194 A HN 0.836 nan 8.150 nan 0.000 0.444 195 Y N -4.143 116.179 120.300 0.037 0.000 2.467 195 Y HA 0.533 5.085 4.550 0.003 0.000 0.259 195 Y C 1.435 177.430 175.900 0.160 0.000 1.084 195 Y CA -0.150 58.071 58.100 0.202 0.000 1.275 195 Y CB 0.135 38.797 38.460 0.337 0.000 1.208 195 Y HN 0.023 nan 8.280 nan 0.000 0.511 196 L N 0.351 121.236 121.223 -0.564 0.000 2.470 196 L HA 0.427 4.769 4.340 0.004 0.000 0.219 196 L C 1.892 178.570 176.870 -0.320 0.000 1.071 196 L CA 0.516 55.090 54.840 -0.444 0.000 0.850 196 L CB -0.303 41.384 42.059 -0.620 0.000 1.040 196 L HN 0.544 nan 8.230 nan 0.000 0.475 197 G N 1.241 109.879 108.800 -0.269 0.000 2.651 197 G HA2 -0.336 3.626 3.960 0.004 0.000 0.315 197 G HA3 -0.336 3.626 3.960 0.004 0.000 0.315 197 G C 0.094 174.870 174.900 -0.207 0.000 1.258 197 G CA 0.221 45.205 45.100 -0.194 0.000 1.002 197 G HN 0.353 nan 8.290 nan 0.000 0.551 198 N N 1.872 120.480 118.700 -0.154 0.000 2.458 198 N HA 0.552 5.295 4.740 0.004 0.000 0.270 198 N C 0.539 175.953 175.510 -0.159 0.000 1.102 198 N CA 0.566 53.542 53.050 -0.123 0.000 0.967 198 N CB 0.827 39.275 38.487 -0.065 0.000 1.078 198 N HN 0.848 nan 8.380 nan 0.000 0.471 199 I N -2.291 118.182 120.570 -0.162 0.000 3.170 199 I HA 0.634 4.806 4.170 0.004 0.000 0.312 199 I C -0.482 175.637 176.117 0.003 0.000 1.085 199 I CA -0.764 60.406 61.300 -0.217 0.000 0.999 199 I CB 2.303 39.992 38.000 -0.518 0.000 1.233 199 I HN 0.057 nan 8.210 nan 0.000 0.467 200 T N 3.854 118.488 114.554 0.134 0.000 2.812 200 T HA 0.641 4.993 4.350 0.004 0.000 0.282 200 T C -0.417 174.241 174.700 -0.070 0.000 0.990 200 T CA -0.410 61.684 62.100 -0.010 0.000 0.960 200 T CB 1.339 70.243 68.868 0.060 0.000 0.948 200 T HN 0.363 nan 8.240 nan 0.000 0.438 201 L N 2.487 123.439 121.223 -0.451 0.000 2.333 201 L HA 0.657 4.999 4.340 0.004 0.000 0.269 201 L C -0.072 176.550 176.870 -0.413 0.000 1.010 201 L CA -1.101 53.437 54.840 -0.502 0.000 0.818 201 L CB 2.188 43.681 42.059 -0.943 0.000 1.306 201 L HN 0.405 nan 8.230 nan 0.000 0.430 202 K N 0.554 120.912 120.400 -0.070 0.000 2.221 202 K HA 0.546 4.868 4.320 0.004 0.000 0.258 202 K C -1.030 175.672 176.600 0.171 0.000 0.944 202 K CA -0.311 56.037 56.287 0.102 0.000 0.823 202 K CB 1.986 34.599 32.500 0.188 0.000 1.113 202 K HN 0.546 nan 8.250 nan 0.000 0.431 203 T N 2.521 117.247 114.554 0.287 0.000 2.876 203 T HA 0.394 4.746 4.350 0.004 0.000 0.289 203 T C -1.572 173.277 174.700 0.247 0.000 1.014 203 T CA -0.625 61.654 62.100 0.298 0.000 0.986 203 T CB 1.039 70.162 68.868 0.424 0.000 1.021 203 T HN 0.671 nan 8.240 nan 0.000 0.458 204 E N 1.802 122.131 120.200 0.214 0.000 2.248 204 E HA 0.691 5.044 4.350 0.004 0.000 0.267 204 E C -0.021 176.688 176.600 0.183 0.000 0.877 204 E CA -1.010 55.502 56.400 0.186 0.000 0.759 204 E CB 2.140 31.913 29.700 0.122 0.000 1.182 204 E HN 0.919 nan 8.360 nan 0.000 0.418 205 G N 1.007 109.926 108.800 0.198 0.000 2.393 205 G HA2 0.319 4.282 3.960 0.004 0.000 0.264 205 G HA3 0.319 4.282 3.960 0.004 0.000 0.264 205 G C -1.262 173.704 174.900 0.109 0.000 1.221 205 G CA -0.557 44.568 45.100 0.040 0.000 0.912 205 G HN 0.341 nan 8.290 nan 0.000 0.483 206 T N 0.663 115.206 114.554 -0.017 0.000 2.879 206 T HA 0.544 4.896 4.350 0.004 0.000 0.290 206 T C -1.226 173.599 174.700 0.207 0.000 0.993 206 T CA -0.251 61.918 62.100 0.115 0.000 0.975 206 T CB 1.733 70.633 68.868 0.054 0.000 0.981 206 T HN 0.696 nan 8.240 nan 0.000 0.439 207 L N 3.685 125.128 121.223 0.366 0.000 2.282 207 L HA 0.662 5.004 4.340 0.004 0.000 0.288 207 L C -0.348 176.744 176.870 0.371 0.000 1.033 207 L CA 0.265 55.338 54.840 0.389 0.000 0.807 207 L CB 1.136 43.332 42.059 0.229 0.000 1.209 207 L HN 0.606 nan 8.230 nan 0.000 0.423 208 T N 6.698 121.451 114.554 0.331 0.000 2.792 208 T HA 0.599 4.952 4.350 0.004 0.000 0.280 208 T C -0.254 174.642 174.700 0.325 0.000 0.990 208 T CA -0.102 62.173 62.100 0.291 0.000 0.960 208 T CB 0.695 69.676 68.868 0.188 0.000 0.939 208 T HN 0.415 nan 8.240 nan 0.000 0.439 209 I N 2.575 123.343 120.570 0.330 0.000 2.389 209 I HA 0.335 4.507 4.170 0.004 0.000 0.288 209 I C 0.470 176.714 176.117 0.212 0.000 0.999 209 I CA -0.617 60.861 61.300 0.296 0.000 1.129 209 I CB 1.748 39.911 38.000 0.272 0.000 1.288 209 I HN 0.525 nan 8.210 nan 0.000 0.444 210 S N 3.447 119.247 115.700 0.167 0.000 2.645 210 S HA 0.335 4.807 4.470 0.004 0.000 0.266 210 S C 1.367 176.026 174.600 0.098 0.000 1.258 210 S CA -0.212 58.054 58.200 0.109 0.000 0.990 210 S CB 1.657 64.903 63.200 0.078 0.000 0.967 210 S HN 0.775 nan 8.310 nan 0.000 0.556 211 A N 2.094 124.957 122.820 0.071 0.000 1.948 211 A HA -0.194 4.128 4.320 0.004 0.000 0.220 211 A C 1.747 179.365 177.584 0.057 0.000 1.177 211 A CA 2.054 54.126 52.037 0.060 0.000 0.636 211 A CB -0.939 18.086 19.000 0.042 0.000 0.815 211 A HN 0.869 nan 8.150 nan 0.000 0.449 212 N N -1.012 117.719 118.700 0.052 0.000 2.521 212 N HA 0.220 4.962 4.740 0.004 0.000 0.188 212 N C 1.025 176.570 175.510 0.058 0.000 1.146 212 N CA 1.350 54.427 53.050 0.044 0.000 0.893 212 N CB -0.452 38.053 38.487 0.029 0.000 0.975 212 N HN 0.879 nan 8.380 nan 0.000 0.451 213 G N -1.291 107.561 108.800 0.086 0.000 2.176 213 G HA2 -0.284 3.678 3.960 0.004 0.000 0.253 213 G HA3 -0.284 3.678 3.960 0.004 0.000 0.253 213 G C -0.061 174.940 174.900 0.169 0.000 0.979 213 G CA 0.289 45.464 45.100 0.125 0.000 0.641 213 G HN 0.464 nan 8.290 nan 0.000 0.530 214 S N 1.250 117.006 115.700 0.094 0.000 2.572 214 S HA 0.550 5.022 4.470 0.004 0.000 0.279 214 S C 0.221 174.896 174.600 0.124 0.000 1.341 214 S CA 0.548 58.754 58.200 0.010 0.000 1.043 214 S CB 0.379 63.559 63.200 -0.033 0.000 0.887 214 S HN 0.793 nan 8.310 nan 0.000 0.516 215 W N 0.582 121.899 121.300 0.029 0.000 3.062 215 W HA 0.640 5.302 4.660 0.004 0.000 0.336 215 W C -1.139 175.411 176.519 0.053 0.000 1.224 215 W CA -1.064 56.308 57.345 0.046 0.000 1.159 215 W CB 0.804 30.286 29.460 0.037 0.000 1.454 215 W HN 0.630 nan 8.180 nan 0.000 0.569 216 T N -0.265 114.547 114.554 0.430 0.000 2.893 216 T HA 0.516 4.868 4.350 0.004 0.000 0.293 216 T C -1.906 173.125 174.700 0.551 0.000 1.027 216 T CA -0.455 61.836 62.100 0.319 0.000 0.988 216 T CB 2.570 71.517 68.868 0.132 0.000 1.043 216 T HN 0.473 nan 8.240 nan 0.000 0.461 217 Y N 2.720 123.261 120.300 0.402 0.000 2.331 217 Y HA 0.592 5.144 4.550 0.003 0.000 0.334 217 Y C -1.122 174.878 175.900 0.166 0.000 0.960 217 Y CA -1.298 56.958 58.100 0.259 0.000 1.130 217 Y CB 1.435 40.028 38.460 0.222 0.000 1.164 217 Y HN 0.729 nan 8.280 nan 0.000 0.458 218 N N 4.196 122.572 118.700 -0.541 0.000 2.399 218 N HA 0.703 5.445 4.740 0.004 0.000 0.280 218 N C -0.674 174.449 175.510 -0.646 0.000 1.008 218 N CA -0.321 52.479 53.050 -0.416 0.000 0.894 218 N CB 2.046 40.438 38.487 -0.158 0.000 1.273 218 N HN 0.947 nan 8.380 nan 0.000 0.486 219 G N -0.249 108.276 108.800 -0.460 0.000 2.550 219 G HA2 0.436 4.398 3.960 0.004 0.000 0.293 219 G HA3 0.436 4.398 3.960 0.004 0.000 0.293 219 G C -1.430 173.444 174.900 -0.043 0.000 1.402 219 G CA -0.429 44.513 45.100 -0.265 0.000 0.784 219 G HN 0.224 nan 8.290 nan 0.000 0.482 220 V N -0.485 119.414 119.914 -0.025 0.000 2.716 220 V HA 0.723 4.846 4.120 0.004 0.000 0.304 220 V C -0.039 176.042 176.094 -0.022 0.000 1.053 220 V CA -0.630 61.555 62.300 -0.191 0.000 0.984 220 V CB 1.481 33.177 31.823 -0.212 0.000 1.021 220 V HN 0.610 nan 8.190 nan 0.000 0.467 221 V N 4.342 124.226 119.914 -0.050 0.000 2.709 221 V HA 0.659 4.781 4.120 0.004 0.000 0.308 221 V C -0.198 175.894 176.094 -0.002 0.000 1.062 221 V CA -0.726 61.602 62.300 0.047 0.000 0.901 221 V CB 2.066 33.948 31.823 0.099 0.000 1.003 221 V HN 0.909 nan 8.190 nan 0.000 0.425 222 R N 1.239 121.750 120.500 0.019 0.000 2.855 222 R HA 0.583 4.925 4.340 0.004 0.000 0.266 222 R C -0.687 175.628 176.300 0.026 0.000 1.034 222 R CA -0.787 55.323 56.100 0.017 0.000 0.944 222 R CB 2.078 32.390 30.300 0.020 0.000 1.219 222 R HN 0.656 nan 8.270 nan 0.000 0.474 223 S N 0.457 116.189 115.700 0.054 0.000 2.531 223 S HA -0.004 4.468 4.470 0.004 0.000 0.279 223 S C 0.561 175.219 174.600 0.096 0.000 1.305 223 S CA -0.192 58.069 58.200 0.103 0.000 1.058 223 S CB 0.311 63.619 63.200 0.181 0.000 0.899 223 S HN 0.604 nan 8.310 nan 0.000 0.493 224 Y N 4.193 124.485 120.300 -0.015 0.000 2.184 224 Y HA 0.072 4.624 4.550 0.004 0.000 0.290 224 Y C 0.545 176.423 175.900 -0.037 0.000 1.129 224 Y CA 1.125 59.207 58.100 -0.030 0.000 1.144 224 Y CB 0.044 38.473 38.460 -0.051 0.000 0.995 224 Y HN 0.547 nan 8.280 nan 0.000 0.513 225 D N 0.849 121.318 120.400 0.115 0.000 2.345 225 D HA 0.011 4.653 4.640 0.004 0.000 0.247 225 D C 0.517 176.680 176.300 -0.227 0.000 1.108 225 D CA 0.126 54.044 54.000 -0.137 0.000 0.894 225 D CB 1.170 41.776 40.800 -0.323 0.000 1.203 225 D HN 0.267 nan 8.370 nan 0.000 0.430 226 D N 0.489 120.752 120.400 -0.229 0.000 2.178 226 D HA -0.052 4.590 4.640 0.004 0.000 0.202 226 D C 0.532 176.720 176.300 -0.187 0.000 0.974 226 D CA 1.256 55.160 54.000 -0.159 0.000 0.841 226 D CB 0.366 41.094 40.800 -0.121 0.000 0.953 226 D HN 0.516 nan 8.370 nan 0.000 0.478 227 K N -1.799 118.386 120.400 -0.359 0.000 2.533 227 K HA 0.412 4.734 4.320 0.004 0.000 0.284 227 K C -1.604 174.597 176.600 -0.665 0.000 1.025 227 K CA -0.895 55.197 56.287 -0.326 0.000 0.900 227 K CB 1.212 33.659 32.500 -0.087 0.000 1.519 227 K HN -0.228 nan 8.250 nan 0.000 0.432 228 Y N 0.111 120.443 120.300 0.054 0.000 2.477 228 Y HA 0.298 4.851 4.550 0.005 0.000 0.347 228 Y C -0.816 175.106 175.900 0.037 0.000 0.981 228 Y CA -0.797 57.325 58.100 0.038 0.000 1.033 228 Y CB 2.023 40.504 38.460 0.035 0.000 1.245 228 Y HN 0.525 nan 8.280 nan 0.000 0.455 229 D N 2.000 122.477 120.400 0.129 0.000 2.255 229 D HA 0.122 4.764 4.640 0.004 0.000 0.249 229 D C -1.048 175.280 176.300 0.047 0.000 1.078 229 D CA -0.080 53.953 54.000 0.055 0.000 0.896 229 D CB 1.093 41.900 40.800 0.011 0.000 1.194 229 D HN 0.384 nan 8.370 nan 0.000 0.429 230 F N 3.572 123.388 119.950 -0.223 0.000 2.371 230 F HA 0.262 4.791 4.527 0.003 0.000 0.363 230 F C -0.245 175.438 175.800 -0.195 0.000 1.122 230 F CA -0.485 57.370 58.000 -0.241 0.000 1.129 230 F CB 0.091 38.723 39.000 -0.612 0.000 1.173 230 F HN 0.317 nan 8.300 nan 0.000 0.489 231 N N 3.556 121.889 118.700 -0.613 0.000 3.020 231 N HA 0.427 5.170 4.740 0.004 0.000 0.248 231 N C -0.135 174.703 175.510 -1.119 0.000 1.480 231 N CA -0.365 52.312 53.050 -0.621 0.000 0.874 231 N CB 0.734 39.063 38.487 -0.263 0.000 1.433 231 N HN 0.354 nan 8.380 nan 0.000 0.530 232 A N 0.116 122.465 122.820 -0.785 0.000 1.940 232 A HA -0.157 4.165 4.320 0.004 0.000 0.219 232 A C 1.954 179.186 177.584 -0.587 0.000 1.176 232 A CA 2.642 54.248 52.037 -0.719 0.000 0.631 232 A CB -1.419 17.382 19.000 -0.331 0.000 0.814 232 A HN 0.976 nan 8.150 nan 0.000 0.446 233 S N -0.695 114.754 115.700 -0.419 0.000 2.453 233 S HA -0.094 4.378 4.470 0.004 0.000 0.231 233 S C 1.623 176.069 174.600 -0.256 0.000 1.005 233 S CA 1.670 59.713 58.200 -0.261 0.000 0.949 233 S CB -0.838 62.257 63.200 -0.175 0.000 0.774 233 S HN 0.766 nan 8.310 nan 0.000 0.510 234 T N -1.966 112.370 114.554 -0.363 0.000 3.022 234 T HA 0.235 4.587 4.350 0.004 0.000 0.250 234 T C 0.334 174.933 174.700 -0.169 0.000 1.060 234 T CA -0.430 61.537 62.100 -0.223 0.000 1.013 234 T CB -0.427 68.347 68.868 -0.158 0.000 0.982 234 T HN 0.410 nan 8.240 nan 0.000 0.508 235 H N 2.143 121.075 119.070 -0.230 0.000 2.732 235 H HA 0.589 5.147 4.556 0.003 0.000 0.351 235 H C 0.381 175.619 175.328 -0.150 0.000 1.090 235 H CA -0.123 55.800 56.048 -0.208 0.000 1.431 235 H CB 0.491 30.114 29.762 -0.232 0.000 1.447 235 H HN 0.122 nan 8.280 nan 0.000 0.582 236 R N 0.440 120.939 120.500 -0.002 0.000 2.837 236 R HA 0.532 4.874 4.340 0.004 0.000 0.271 236 R C 0.318 176.584 176.300 -0.057 0.000 0.993 236 R CA -0.315 55.756 56.100 -0.048 0.000 0.931 236 R CB 2.271 32.519 30.300 -0.087 0.000 1.206 236 R HN 0.975 nan 8.270 nan 0.000 0.474 237 G N 0.760 109.527 108.800 -0.056 0.000 2.795 237 G HA2 -0.226 3.736 3.960 0.004 0.000 0.664 237 G HA3 -0.226 3.736 3.960 0.004 0.000 0.664 237 G C 0.826 175.700 174.900 -0.044 0.000 1.381 237 G CA -0.261 44.806 45.100 -0.055 0.000 0.853 237 G HN 0.522 nan 8.290 nan 0.000 0.545 238 I N 0.233 120.780 120.570 -0.039 0.000 2.286 238 I HA -0.115 4.057 4.170 0.004 0.000 0.248 238 I C 2.791 178.885 176.117 -0.040 0.000 1.115 238 I CA 1.537 62.817 61.300 -0.033 0.000 1.392 238 I CB -0.347 37.639 38.000 -0.024 0.000 1.065 238 I HN 0.488 nan 8.210 nan 0.000 0.418 239 I N 0.701 121.244 120.570 -0.045 0.000 2.353 239 I HA -0.155 4.017 4.170 0.004 0.000 0.248 239 I C 2.691 178.756 176.117 -0.087 0.000 1.119 239 I CA 1.298 62.563 61.300 -0.057 0.000 1.417 239 I CB -0.773 37.199 38.000 -0.047 0.000 1.078 239 I HN 0.237 nan 8.210 nan 0.000 0.421 240 G N 0.568 109.315 108.800 -0.088 0.000 2.469 240 G HA2 -0.266 3.696 3.960 0.004 0.000 0.219 240 G HA3 -0.266 3.696 3.960 0.004 0.000 0.219 240 G C 1.507 176.364 174.900 -0.071 0.000 1.150 240 G CA 0.790 45.816 45.100 -0.122 0.000 0.763 240 G HN 0.423 nan 8.290 nan 0.000 0.561 241 E N -0.008 120.166 120.200 -0.043 0.000 2.150 241 E HA -0.070 4.282 4.350 0.004 0.000 0.193 241 E C 2.674 179.253 176.600 -0.033 0.000 0.985 241 E CA 0.903 57.287 56.400 -0.028 0.000 0.814 241 E CB -0.085 29.599 29.700 -0.028 0.000 0.752 241 E HN 0.431 nan 8.360 nan 0.000 0.466 242 S N 0.580 116.252 115.700 -0.047 0.000 2.368 242 S HA -0.081 4.391 4.470 0.004 0.000 0.224 242 S C 1.996 176.565 174.600 -0.052 0.000 1.029 242 S CA 0.604 58.778 58.200 -0.043 0.000 0.988 242 S CB -0.148 63.023 63.200 -0.049 0.000 0.838 242 S HN 0.169 nan 8.310 nan 0.000 0.462 243 L N 0.897 122.057 121.223 -0.104 0.000 2.081 243 L HA -0.133 4.209 4.340 0.004 0.000 0.212 243 L C 2.778 179.617 176.870 -0.052 0.000 1.080 243 L CA 1.705 56.463 54.840 -0.137 0.000 0.754 243 L CB -1.390 40.424 42.059 -0.410 0.000 0.893 243 L HN 0.357 nan 8.230 nan 0.000 0.433 244 T N -0.654 113.907 114.554 0.013 0.000 2.708 244 T HA -0.179 4.173 4.350 0.004 0.000 0.266 244 T C 2.049 176.732 174.700 -0.028 0.000 1.037 244 T CA 1.262 63.373 62.100 0.019 0.000 1.146 244 T CB -0.168 68.709 68.868 0.015 0.000 0.865 244 T HN 0.296 nan 8.240 nan 0.000 0.435 245 R N 0.365 120.851 120.500 -0.024 0.000 2.081 245 R HA 0.027 4.369 4.340 0.004 0.000 0.235 245 R C 2.453 178.741 176.300 -0.019 0.000 1.131 245 R CA 1.101 57.185 56.100 -0.027 0.000 0.960 245 R CB -0.471 29.817 30.300 -0.019 0.000 0.856 245 R HN 0.362 nan 8.270 nan 0.000 0.436 246 L N -0.873 120.364 121.223 0.025 0.000 2.131 246 L HA 0.010 4.352 4.340 0.004 0.000 0.206 246 L C 2.517 179.469 176.870 0.137 0.000 1.087 246 L CA 1.030 55.945 54.840 0.125 0.000 0.767 246 L CB -0.541 41.613 42.059 0.158 0.000 0.917 246 L HN 0.329 nan 8.230 nan 0.000 0.441 247 G N -0.378 108.446 108.800 0.039 0.000 2.448 247 G HA2 -0.230 3.732 3.960 0.004 0.000 0.219 247 G HA3 -0.230 3.732 3.960 0.004 0.000 0.219 247 G C 1.677 176.573 174.900 -0.006 0.000 1.127 247 G CA 0.777 45.861 45.100 -0.027 0.000 0.766 247 G HN 0.456 nan 8.290 nan 0.000 0.552 248 A N 0.461 123.248 122.820 -0.055 0.000 2.066 248 A HA 0.201 4.523 4.320 0.004 0.000 0.218 248 A C 2.349 179.851 177.584 -0.137 0.000 1.157 248 A CA 1.364 53.358 52.037 -0.073 0.000 0.670 248 A CB -0.209 18.743 19.000 -0.079 0.000 0.804 248 A HN 0.431 nan 8.150 nan 0.000 0.453 249 M N -2.023 117.407 119.600 -0.284 0.000 2.486 249 M HA 0.269 4.751 4.480 0.004 0.000 0.264 249 M C -0.515 175.327 176.300 -0.764 0.000 1.125 249 M CA 0.483 55.396 55.300 -0.646 0.000 1.144 249 M CB 0.135 32.047 32.600 -1.145 0.000 1.353 249 M HN 0.243 nan 8.290 nan 0.000 0.466 250 F N 0.386 120.387 119.950 0.085 0.000 2.538 250 F HA 0.440 4.969 4.527 0.003 0.000 0.325 250 F C 0.748 176.629 175.800 0.136 0.000 1.066 250 F CA -1.837 56.218 58.000 0.091 0.000 0.946 250 F CB 1.099 40.135 39.000 0.059 0.000 1.199 250 F HN -0.119 nan 8.300 nan 0.000 0.473 251 S N 0.747 116.596 115.700 0.249 0.000 2.592 251 S HA 0.839 5.311 4.470 0.004 0.000 0.271 251 S C -0.077 174.459 174.600 -0.108 0.000 1.326 251 S CA 0.320 58.579 58.200 0.098 0.000 1.024 251 S CB 1.087 64.328 63.200 0.068 0.000 0.921 251 S HN 1.229 nan 8.310 nan 0.000 0.527 252 G N 1.117 109.699 108.800 -0.363 0.000 2.427 252 G HA2 0.500 4.463 3.960 0.004 0.000 0.306 252 G HA3 0.500 4.463 3.960 0.004 0.000 0.306 252 G C -1.934 172.541 174.900 -0.708 0.000 1.280 252 G CA -0.914 43.581 45.100 -1.009 0.000 0.837 252 G HN 0.857 nan 8.290 nan 0.000 0.482 253 K N 0.415 120.398 120.400 -0.696 0.000 2.513 253 K HA 0.419 4.741 4.320 0.004 0.000 0.251 253 K C -0.361 176.385 176.600 0.244 0.000 0.939 253 K CA -0.533 55.700 56.287 -0.091 0.000 0.793 253 K CB 1.976 34.466 32.500 -0.016 0.000 1.241 253 K HN 0.562 nan 8.250 nan 0.000 0.431 254 E N 2.351 122.777 120.200 0.377 0.000 2.436 254 E HA 0.026 4.378 4.350 0.004 0.000 0.262 254 E C -0.719 176.124 176.600 0.405 0.000 1.063 254 E CA 0.569 57.223 56.400 0.423 0.000 0.944 254 E CB 0.334 30.180 29.700 0.243 0.000 0.950 254 E HN 0.460 nan 8.360 nan 0.000 0.444 255 Y N -1.935 118.530 120.300 0.276 0.000 2.705 255 Y HA 0.425 4.976 4.550 0.003 0.000 0.332 255 Y C -1.055 174.966 175.900 0.203 0.000 1.221 255 Y CA -1.295 56.915 58.100 0.184 0.000 1.059 255 Y CB 1.034 39.578 38.460 0.139 0.000 1.298 255 Y HN 0.288 nan 8.280 nan 0.000 0.459 256 Q N 1.196 121.162 119.800 0.278 0.000 2.348 256 Q HA 0.703 5.045 4.340 0.004 0.000 0.271 256 Q C -1.435 174.728 176.000 0.272 0.000 1.067 256 Q CA -1.014 54.890 55.803 0.169 0.000 0.839 256 Q CB 3.253 32.059 28.738 0.112 0.000 1.354 256 Q HN 0.630 nan 8.270 nan 0.000 0.447 257 I N 2.450 123.164 120.570 0.239 0.000 2.418 257 I HA 0.285 4.457 4.170 0.004 0.000 0.287 257 I C -0.524 175.738 176.117 0.241 0.000 1.008 257 I CA -0.605 60.871 61.300 0.294 0.000 1.104 257 I CB 1.174 39.406 38.000 0.387 0.000 1.264 257 I HN 0.364 nan 8.210 nan 0.000 0.438 258 L N 5.999 127.331 121.223 0.182 0.000 2.452 258 L HA 0.199 4.541 4.340 0.004 0.000 0.267 258 L C -0.147 176.838 176.870 0.193 0.000 1.188 258 L CA -0.317 54.606 54.840 0.139 0.000 0.821 258 L CB 0.672 42.786 42.059 0.093 0.000 1.102 258 L HN 0.460 nan 8.230 nan 0.000 0.470 259 L N 4.707 126.040 121.223 0.183 0.000 2.594 259 L HA 0.439 4.781 4.340 0.004 0.000 0.245 259 L C -2.271 174.675 176.870 0.126 0.000 1.460 259 L CA -1.529 53.430 54.840 0.198 0.000 0.865 259 L CB 0.358 42.606 42.059 0.315 0.000 1.131 259 L HN 0.263 nan 8.230 nan 0.000 0.506 260 P HA 0.604 nan 4.420 nan 0.000 0.276 260 P C 0.142 177.480 177.300 0.064 0.000 1.252 260 P CA 0.302 63.442 63.100 0.067 0.000 0.802 260 P CB 1.398 33.133 31.700 0.058 0.000 1.035 261 G N 0.340 109.170 108.800 0.050 0.000 2.566 261 G HA2 0.087 4.049 3.960 0.004 0.000 0.599 261 G HA3 0.087 4.049 3.960 0.004 0.000 0.599 261 G C -1.405 173.516 174.900 0.035 0.000 1.292 261 G CA -0.283 44.846 45.100 0.048 0.000 0.922 261 G HN 0.879 nan 8.290 nan 0.000 0.514 262 E N -1.468 118.750 120.200 0.030 0.000 2.366 262 E HA 0.697 5.049 4.350 0.004 0.000 0.278 262 E C -0.222 176.367 176.600 -0.019 0.000 0.923 262 E CA -1.101 55.287 56.400 -0.019 0.000 0.761 262 E CB 2.250 31.915 29.700 -0.059 0.000 1.231 262 E HN 1.451 nan 8.360 nan 0.000 0.443 263 I N -1.553 118.976 120.570 -0.068 0.000 2.740 263 I HA 0.552 4.724 4.170 0.004 0.000 0.303 263 I C -0.613 175.398 176.117 -0.176 0.000 1.044 263 I CA -1.123 60.164 61.300 -0.022 0.000 1.064 263 I CB 2.119 40.141 38.000 0.037 0.000 1.249 263 I HN 0.488 nan 8.210 nan 0.000 0.433 264 H N 5.304 124.402 119.070 0.047 0.000 2.476 264 H HA 0.568 5.126 4.556 0.004 0.000 0.328 264 H C -0.582 174.767 175.328 0.035 0.000 1.073 264 H CA -0.455 55.613 56.048 0.034 0.000 1.229 264 H CB 2.331 32.103 29.762 0.016 0.000 1.432 264 H HN 0.648 nan 8.280 nan 0.000 0.477 265 I N -0.244 120.386 120.570 0.102 0.000 2.648 265 I HA 0.551 4.723 4.170 0.004 0.000 0.304 265 I C -0.899 175.253 176.117 0.059 0.000 1.009 265 I CA -0.986 60.371 61.300 0.095 0.000 1.114 265 I CB 2.077 40.156 38.000 0.132 0.000 1.293 265 I HN 0.282 nan 8.210 nan 0.000 0.449 266 K N 4.762 125.202 120.400 0.066 0.000 2.640 266 K HA 0.467 4.789 4.320 0.004 0.000 0.245 266 K C -1.293 175.348 176.600 0.068 0.000 0.962 266 K CA -0.614 55.700 56.287 0.045 0.000 0.896 266 K CB 1.831 34.344 32.500 0.023 0.000 1.147 266 K HN 0.548 nan 8.250 nan 0.000 0.445 267 E N 0.837 121.112 120.200 0.125 0.000 2.359 267 E HA 0.543 4.895 4.350 0.004 0.000 0.266 267 E C -0.933 175.673 176.600 0.011 0.000 0.920 267 E CA -0.816 55.651 56.400 0.112 0.000 0.788 267 E CB 2.526 32.366 29.700 0.234 0.000 1.279 267 E HN 0.332 nan 8.360 nan 0.000 0.438 268 S N -1.184 114.344 115.700 -0.287 0.000 2.570 268 S HA 0.856 5.328 4.470 0.004 0.000 0.270 268 S C -0.620 173.268 174.600 -1.186 0.000 1.149 268 S CA -0.135 57.618 58.200 -0.745 0.000 0.837 268 S CB 1.991 64.956 63.200 -0.392 0.000 1.124 268 S HN 0.692 nan 8.310 nan 0.000 0.465 269 G N 1.129 108.843 108.800 -1.811 0.000 2.578 269 G HA2 0.651 4.613 3.960 0.004 0.000 0.302 269 G HA3 0.651 4.613 3.960 0.004 0.000 0.302 269 G C -2.009 172.366 174.900 -0.874 0.000 1.243 269 G CA -0.543 43.905 45.100 -1.087 0.000 0.843 269 G HN 0.655 nan 8.290 nan 0.000 0.486 270 K N 0.264 120.500 120.400 -0.273 0.000 2.565 270 K HA 0.471 4.793 4.320 0.004 0.000 0.251 270 K C 0.070 176.781 176.600 0.185 0.000 0.956 270 K CA -0.738 55.532 56.287 -0.028 0.000 0.809 270 K CB 2.096 34.565 32.500 -0.052 0.000 1.267 270 K HN 0.682 nan 8.250 nan 0.000 0.438 271 R N 0.000 120.658 120.500 0.264 0.000 2.786 271 R HA 0.000 4.342 4.340 0.004 0.000 0.208 271 R CA 0.000 56.216 56.100 0.194 0.000 0.921 271 R CB 0.000 30.400 30.300 0.167 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535